Analysis of lattice changes and weak inter­actions in a series of sol­vato­morphic isostructural spin-crossover com­pounds

This article is part of the col­lection Early Career Scientists in Structural Science.

Five new solvate forms of the com­plex bis­(thio­cyanato-κN)[tris­(pyridin-2-ylmeth­yl)amine-κ⁴N,N′,N′′,N′′′]iron(II), [Fe(NCS)₂(C₁₈H₁₈N₄)] or [Fe(NCS)₂(tpa)], a known spin-crossover com­pound, are reported. Among the incorporated solvents are all four phenyl monohalides (fluoro-, chloro-, bromo- and iodo­benzene) and pyridine. Through variable-tem­per­a­ture single-crystal X-ray diffraction, we characterized the transition by means of lattice parameters, Fe—N bond lengths and distortion of the coordination sphere. The structures remain isostructural across the com­pound series, but exhibit distinct transition tem­per­a­tures indicating a solvate-dependent behaviour. Hirshfeld surface, noncovalent inter­action analyses and energy frameworks provide a more detailed view of how the structural response affects the inter­molecular inter­action network. In particular, the tem­per­a­ture dependence of the dominant pairwise inter­action along the crystallographic b direction closely mirrors the evolution of the b-axis lattice parameter, suggesting that this inter­action plays a key role in directing the structural response to spin crossover. Our com­parison demonstrates that different transition behaviour is not caused by one fundamental change in the packing architecture but rather by subtle solvate-dependent changes.

1. Introduction

Changes in an external stimulus, such as tem­per­a­ture or pressure, can induce spin-state switching in metal com­plexes, particularly at iron(II) centres. The resulting spin crossover (SCO) has been well studied in countless solid samples, including exhaustive crystallographic analyses at the mol­ecular level (Brüx et al., 2026; Guionneau, 2014; Halcrow, 2011; Collet & Guionneau, 2018; Guionneau et al., 2004). The, to some extent, abrupt distortion experienced by the com­plexes during the transition is recognizable in an uneven thermal evolution of unit-cell metrics and inter­atomic dis­tances. By variation in ligand designs or counter-ions, the SCO phenomenon has been studied in terms of mol­ecular inter­actions and crystal packing (Halcrow et al., 2019; Fang et al., 2024; Molnár et al., 2019; Pfaffeneder et al., 2011). Numerous results in this context showed that even subtle variations, like the exchange of solvent in the crystal structure, can drastically change the transition behaviour (Chernyshov et al., 2003; Hostettler et al., 2004; Bartel et al., 2007; Liu et al., 2025). Remarkably, the thio­cyanate iron(II)–tpa com­plex [tpa is tris­(pyridin-2-ylmeth­yl)amine] (Højland et al., 1983) is known to have several polymorphs and sol­vato­morphs, which are SCO active when subjected to tem­per­a­ture changes. Since the elucidation of its first crystal structure (Li et al., 2010), four polymorphs (Wei et al., 2011a) and seven sol­vato­morphs (Wei et al., 2011b) of this com­pound have been reported up to now (Fig. 1). They exhibit varying transition behaviour depending on the solvate present. Among the different sol­vato­morphs, only a few are isostructural when the solvate mol­ecules are very similar (e.g. MeOH and EtOH).

Figure 1 (Left) The mol­ecular structure and representative ellipsoid plot (50% probability level) of [Fe(NCS)2(tpa)]. (Right) Overview of the reported sol­vato­morphs of com­pound 1, with the isostructural com­pounds colour-coded.

Herein, we report the structures of five new solvate forms of bis­(thio­cyanato-κN)[tris­(pyridin-2-ylmeth­yl)amine-κ⁴N,N′,N′′,N′′′]iron(II), 1, which all crystallize in the same space group (P2₁/n) with similar lattice constants (see the supporting information). They can thereby be considered as isostructural (Lima-de-Faria et al., 1990). SCO com­pounds, which mimic each other in space-group symmetry and packing, naturally arise when one tries to design SCO structures that are closely alike to analyse their (yet different) transition behaviour. Often found examples are isostructures induced by anion exchange (Hibbs et al., 2003; Wiehl, 1993), partial occupation of the iron position by another metal (Mueller et al., 1983), or solvate exchanges (Białońska & Bronisz, 2010; Birchall et al., 2023). Yet, with regard to what is already reported and together with our findings, com­pound 1 appears to be a true wellspring of sol­vato­morphs and polymorphs, and, to the best of our know­ledge, we cannot name another SCO com­pound pos­sessing more solvate forms.

The focus of this work is aimed at investigating the changes that the crystal packing exhibits in response to varying tem­per­a­tures. Especially as the weak inter­molecular inter­actions determine the transition behaviour of SCO com­pounds (Halcrow, 2011), in-depth analysis of short contacts has proven to reveal the most directing packing features (Li et al., 2010; Sheu et al., 2008; Pfaffeneder et al., 2011). While it is the current scientific consensus that crystal packing guides the spin transition, short inter­action criteria that go beyond distance measures (Tan et al., 2019) are rarely used for in-depth analysis of SCO com­pounds (Miyawaki et al., 2020; Novikov et al., 2014; Díaz-Torres et al., 2022; Tailleur et al., 2019; Reeves et al., 2021). The cause may be that already small differences in any structural aspect can change the SCO behaviour, making an estimate of influences hard to generalize (Díaz-Torres et al., 2022; Real et al., 2003; Takahashi et al., 2010). So, with our series of iron(II)–tpa com­plexes, which are very similar in their crystal packing, we want to gain structural insights through variable-tem­per­a­ture single-crystal X-ray diffraction and further rationalize inter­molecular inter­actions. For the latter, we use com­putational methods like Hirshfeld surfaces (Spackman & McKinnon, 2002; McKinnon et al., 2007), energy frameworks (Mackenzie et al., 2017) and NCI plots (Contreras-García et al., 2011). The experimentally determined geometric inputs for the named methods are enhanced through Hirshfeld Atom Refinement (HAR) (Capelli et al., 2014), which was shown to improve structural quality and was made readily available (Kleemiss et al., 2021a).

2. Experimental

2.1. Synthesis and crystallization

2.1.1. Synthesis of the phenyl halide solvates of com­pound 1

A general procedure for the synthesis of suitable single crystals for diffraction analysis, where all solvents were degassed prior to use, was employed. A solution of tpa (70 µmol, 1 equiv.) dissolved in the appropriate phenyl halide (1 ml) was placed at the bottom of a Schlenk tube. Above the ligand solution, a mixture of acetone and phenyl halide (2 ml, 1:1 v:v) was carefully layered. The top layer contains [Fe(NCS)₂(py)₄] (70 µmol, 1 equiv.) in acetone. When left un­dis­turbed, large single crystals of 1·FPh and 1·BrPh were ob­tained after 1–3 d. Crystals of 1·ClPh and 1·IPh were obtained after the solutions were slowly concentrated by a steady flow of nitro­gen.

2.1.2. Synthesis of the pyridine solvate of com­pound 1

Bulk material of 1 was prepared as reported previously (Yu et al., 1994). Recrystallization from pyridine yields crystals of 1·py when the solution was left undisturbed in a fridge.

2.2. Refinement

Crystal data, data collection and structure refinement details for all determinations are summarized in the supporting information. For each com­pound, a suitable crystal was chosen and a tem­per­a­ture series of diffraction experiments was measured on an XtaLAB Synergy R diffractometer equipped with a HyPix-Arc 100 detector and Mo Kα radiation. The tem­per­a­ture was controlled by an Oxford Cryostream 700 and the data series was collected in cooling mode only. Data integration, reduction, scaling and Gaussian absorption correction were performed in CrysAlis PRO (Rigaku OD, 2025). The structures were solved using SHELXT (Sheldrick, 2015) and further refined with olex2.refine within the OLEX2 software suite (Dolomanov et al., 2009; Bourhis et al., 2015). Initially, the H-atom positions were kept fixed at idealized positions. Besides 1·py, all structures exhibit disorder in the high-tem­per­a­ture phase. The disorder only affects the solvate mol­ecules, resulting in different orientations of the halide atom. While chloro- and bromo­benzene split into two parts, with occupancies refined freely, fluoro­benzene was modelled as three parts, with fixed occupancies to ensure convergence during refinement. Iodo­benzene showed a positional disorder to a great extent, which was not resolvable by explicit modelling, so a solvent mask was applied (SQUEEZE; Spek, 2015). Each final model was subjected to an iterative Hirshfeld Atom Refinement using NoSpherA2 (Kleemiss et al., 2021a). Prior to the partitioning of the electron density, the calculation of the wavefunction was performed using ORCA (Version 6.0; Neese, 2012; Neese, 2023; Neese et al., 2020), applying the r²SCAN/def2-TZVP (Furness et al., 2020; Weigend & Ahlrichs, 2005) level of theory, including a water CPCM (Conductor-like Polarizable Continuum Model) model (Barone & Cossi, 1998; Brüx et al., 2025). Additional crystallographic information is listed in Section 2 of the supporting information.

2.3. Computational methods

The Hirshfeld surfaces were generated using CrystalExplorer17 (Spackman et al., 2021). For the disordered high-tem­per­a­ture phases, only the major part was included in the analysis. The normalized contact distance (d_norm) surface maps are visualized at a scale between −0.1 and 1.25 a.u. Corresponding fingerprint plots are shown in the supporting information (Section 5). The pairwise energies included com­plete mol­ecular units within a radius of 3.8 Å and were calculated using the CE-B3LYP model (Mackenzie et al., 2017).

Noncovalent inter­action indicators (Contreras-García et al., 2011) were generated by growing an appropriate number of neighbouring mol­ecules within OLEX2 and saving two separate .xyz files, one containing the central unit and the other containing selected surrounding mol­ecules. Based on this input, a modified version of NoSpherA2 (Kleemiss et al., 2021b) was used to calculate the electron density and the reduced density gradient (RDG) based on Thakkar's spherical densities (Kleemiss et al., 2024). The outputs were visualized in VMD (Humphrey et al., 1996). Corresponding scatterplots of the RDG versus sign(λ)ρ are given in Section 4 of the supporting information.

3. Results

Crystals of the reported com­pounds were obtained through the approach described above and can be stored in their mother solution for months. Yet, when they are removed from the solution for crystal picking, a loss of crystallinity occurs within minutes. A sample of 1·py was analysed as a representative example by powder X-ray diffraction, confirming the weak diffracting nature of the bulk sample (see Fig. S5 in the supporting information). In all cases, the freshly picked yellow-coloured crystallites were suitable for in-house single-crystal analysis. It is advisable to mount the crystal at tem­per­a­tures above 200 K, since otherwise the abrupt lattice contraction during the spin transition leaves the crystal shattered and hinders proper data collection (see Section 1 in the supporting information). When the samples were cooled in a controlled manner (e.g. at a rate of 25 K h⁻¹), suitable data could be collected even below the transition tem­per­a­ture.

3.1. Crystal packing

The abrupt changes in the crystal lattice were in no case accom­panied by a change in crystal symmetry or space group, and both the high- and low-tem­per­a­ture phases crystallize in the monoclinic space group P2₁/n with Z′ = 1, including a solvate mol­ecule in the asymmetric unit. The iron(II) cation is coordinated in an octa­hedral fashion, without involving the solvate in the coordination sphere. Within the unit cell, the solvate mol­ecules are always arranged at the same position along the twofold axes separated by b/2 [Figs. 2(a) and 2(d)]. The iron com­plex units follow this direction by a zigzag chain along the screw axes, where adjacent pairs were connected by π–π contacts in addition to nonclassical hy­dro­gen bonding (Desiraju, 1991) involving C—H⋯S contacts [Fig. 2(b)]. The latter involves the methyl­ene group of tpa, which was also described as a packing-directing feature in the solvent-free form of 1, which also retains this zigzag motif along the b axis (Li et al., 2010). Two staggered inversion-related com­plex units are also involved in a sandwich-like π-stacking that includes the solvate mol­ecules in the form solvate⋯1⋯1⋯solvate [Fig. 2(c)] along the cell diagonals.

Figure 2 Packing diagrams of 1·py at 95 K, with displacement ellipsoids drawn at the 50% probability level. (a) View along the ac diagonal, with the zigzag chain of the com­plex unit highlighted in orange and the direction in which the pyridine units propagate highlighted in blue. (b) Zoomed view of the arrangement of two neighbouring com­plexes, with close contacts annotated. (c) View approximately along c, highlighting the π-stacking between the solvate and the com­plexes. (d) View along the b axis. Only 1·py is shown, but the description applies to all isostructural com­pounds.

3.2. Disorder of the solvate

During the tem­per­a­ture series, the pyridine solvent mol­ecule retains its orientation (see Fig. S24) without the N atom being involved in any stronger inter­molecular inter­action, which could explain this preferred orientation. Besides 1·py, all phenylic solvate mol­ecules exhibit a disorder with respect to the direction in which the halogen atom points. In most cases, the superposition was modelled through a rotational disorder along the twofold screw axis. In all structures, the disorder resolved upon entering the low-spin (LS) state, as signified by the absence of significant residual density in minor parts that had previously been occupied by a small fraction (Fig. 3). The orientation of the phenyl halides seems to be influenced by adjacent sulfur or halide substituents in both the disordered high-tem­per­a­ture (HT) and low-tem­per­a­ture (LT) phases, indicating a directive role of inter­halogen contacts (Desiraju & Parthasarathy, 1989). For the iodine variant, a severe displacement of the solvate over several positions hindered the modelling of the disorder and the HT datasets were subjected to PLATON SQUEEZE (Spek, 2015; Spek, 2020) to give a reasonable structure. The Cl- and Br-containing com­ponents show a similar disorder in which the minor fraction of the solvate is slightly rotated (∼29° for Cl and ∼46° for Br) with respect to the major fraction. At 270 K, the highest evaluated tem­per­a­ture, the (minor) part has an occupancy of 41.8 (3)% for Br and 50.5 (4)% for Cl, which decreases to 34.2 (3)% for Br and to 27.8 (2)% for Cl at the final tem­per­a­ture before the transition. Measures of inter­molecular distances for the solvates are displayed in Fig. 3 and show that the disordered parts prefer different short contacts. These mainly include the thio­cyanate S atom of an adjacent com­plex, the halide of a neighbouring solvate and the above-mentioned solvate⋯1 π-stacking within the asymmetric unit. In 1·ClPh, the major part prefers Cl⋯Cl contacts over Cl⋯S contacts, while the minor part shows the opposite behaviour. The mentioned inter­atomic distances fall into the regime of halogen or inter­halogen contacts (Grineva, 2023) and with decreasing tem­per­a­ture, the conformation having the shorter Cl⋯Cl distance [3.5148 (17) Å; see Fig. 3(b)] gets more populated, reducing the presence of the shorter Cl⋯S contact [3.307 (4) Å]. Compound 1·BrPh shows the opposite behaviour, favouring the Br⋯S contact as the tem­per­a­ture decreases [Fig. 3(c)]. Less difference in the π-stacking can be observed between the disordered parts in both 1·ClPh and 1·BrPh. The fluoro­benzene solvate is expected to have the weakest affinity to form an F⋯F inter­halogen bond (Jelsch et al., 2015), which is reflected in the distance of 4.21 (3) Å in the HT phase [Fig. 3(a)]. The disordered part having this F⋯F contact is one of three parts being included in the disorder model of the HT phase, and it is also the least occupied. The other parts show close contacts towards the thio­cyanate S atom of different adjacent com­plex units, ranging around 3.2 Å. Only one F⋯S contact remains after the transition into the LT phase, a conformational difference unique to the fluoro­benzene solvate. The Cl-, Br- and I-containing com­pounds also result in a disorder-free model, averaging the initially split solvate position and closely resemble each other. The X⋯S distances follow the trend Cl⋯S < Br⋯S < I⋯S, while the X⋯X distance follows an I⋯I < Br⋯Br < Cl⋯Cl order. The π–π plane-centroid-to-centroid distance also increases from F to I. In particular, the contrast between a (partially) severely disordered HT phase and a fully ordered LT phase indicates the significant lattice changes that the com­pounds undergo, thereby forcing the solvates to adopt a single conformation.

Figure 3 The mol­ecular arrangements of the halide-containing solvates, before the transition (upper row) and after the transition (lower row). Structures are drawn in ball-and-stick style and H atoms have been omitted. The first minor part is drawn in green and the second minor part in orange (only for 1·FPh). For parts (a) to (d): 1·FPh at 155 and 150 K, 1·ClPh at 170 and 160 K, 1·BrPh at 190 and 180 K, and 1·IPh at 150 K only.

3.3. Temperature dependence of the unit-cell parameters

The tem­per­a­ture-dependent unit-cell parameters are available for all reported com­pounds, since their single-crystal structures were evaluated at different tem­per­a­tures over a broad tem­per­a­ture inter­val (see Fig. 4). In all com­pounds, the unit-cell volume decreases upon cooling and the absolute volumes differ according to the incorporated solvent mol­ecules. The structural response associated with the spin conversion is indicated by discontinuities or changes in slope within a com­pound-specific tem­per­a­ture inter­val. Approximate transition regions are: py 150–175 K, F 150–155 K, I 155–160 K, Cl 165–170 K and Br 180–190 K. For the F-, Cl-, Br- and I-containing com­pounds, the transition into the low-spin phase is characterized by an abrupt contraction of the a axis, accom­panied by an elongation of the b axis. The c axis decreases moderately, with only small discontinuities near the corresponding transition tem­per­a­ture. Compound 1·py exhibits a different response: the changes are distributed over a broader tem­per­a­ture inter­val. Pronounced variations are found in the a and c axes, whereas the b axis changes only slightly. The monoclinic angle β shows no uniform trend across the series. Compound 1·IPh exhibits a pronounced increase in β near 155 K, whereas the changes for the com­pounds containing the F, Cl, Br and pyridine solvates are smaller and differ in sign. Thus, although the com­pounds retain a common structural type, incorporating different solvates modifies the tem­per­a­ture-dependent lattice response. The behaviour is consistent with previous observations, i.e. that solvent inclusion can strongly influence the SCO even when the principal host packing remains essentially unchanged (Cook et al., 2016).

Figure 4 Lattice parameters as a function of the tem­per­a­ture. ESD-based uncertainty bars are shown but are obstructed by the marker size in many cases.

3.4. Temperature dependence of the iron(II) coordination centre

While the unit-cell parameters describe how the crystal lattice responds collectively to the SCO, they do not directly reveal the local structural changes within the iron(II) coordination sphere, such as changes in bond length and octa­hedral distortion. Hence, a direct structural indicator is the mean Fe—N bond length (〈Fe—N〉), which increases upon population of the anti­bonding orbitals in the HS state. In addition to this expansion, the deviation of the coordination environment from an ideal octa­hedron can be qu­anti­fied using an angular distortion parameter (Collet & Guionneau, 2018) Σ with

where ϕ represents the 12 N—Fe—N angles. The value of Σ = 0° corresponds to an ideal octa­hedron, whereas larger values indicate progressively stronger angular distortion of the iron coordination sphere.

The tem­per­a­ture dependence of 〈Fe—N〉 and Σ is shown in Fig. 5. At high tem­per­a­tures, the mean Fe—N distances range from approximately 2.16 to 2.18 Å across all com­pounds, consistent with a high-spin state of iron(II). Upon cooling, all com­pounds undergo a decrease to 1.96–1.98 Å, characteristic of the low-spin state. The magnitude of the bond-length change is similar throughout the series, whereas the tem­per­a­ture range and abruptness of the conversion depend on the incorporated solvent.

Figure 5 (a) Temperature evolution of the average Fe—N distances. (b) Temperature dependence of the octa­hedral distortion. Errors on the values were propagated.

Compounds 1·ClPh and 1·BrPh display the most abrupt changes, and the Br com­pound shows the transition at the highest tem­per­a­ture near 190 K, while 1·ClPh has the second highest transition at around 165 K. Both 1·FPh and 1·IPh display a less abrupt transition, shifted towards lower tem­per­a­tures at approximately 150 K. In contrast, 1·py shows a broader and more gradual evolution, extending approximately from 145 to 190 K. The octa­hedral distortion follows the same overall trend. At high tem­per­a­tures, Σ exceeds 80°, while after the transition to the LT phase, the parameter is approximately 40° for all com­pounds. The changes in Σ occur within the same tem­per­a­ture inter­vals as the corresponding changes in the mean Fe—N distances, with the F-, Cl- and Br-containing com­pounds showing a step-like change, while 1·IPh displays a more gradual evolution during cooling. Compound 1·py again differs by exhibiting a broader continuous decrease in Σ, consistent with the more gradual evolution of bond length. Taken together, although the low- and high-tem­per­a­ture geometries are broadly com­parable across the series, the nature of the transition is strongly solvate dependent.

4. Discussion

The different transition tem­per­a­tures and steepness observed in the variable-tem­per­a­ture structural analysis indicate that the five com­pounds exhibit varying degrees of cooperativity despite their close structural relationship. Cooperativity describes the extent to which the spin-state change at one metal centre influences the transition of neighbouring centres (Kreutzburg et al., 2017; Slichter & Drickamer, 1972). Stronger or more efficiently connected mol­ecular architectures can therefore promote a more collective SCO, resulting in a sharper transition, whereas weaker coupling generally leads to a more gradual crossover. The differences observed across the series consequently motivate a closer examination of inter­molecular environments.

Representation of the mol­ecular environment within the crystal is enabled by Hirshfeld surfaces, which identify specific close inter­molecular contacts. Complementarily, NCI analysis visualizes inter­actions as isosurfaces of the reduced density gradient mapped on the electron density. The distinction between attractive, weak noncovalent and repulsive is indicated by the respective colouration of the NCI isosurface in blue, green and red regions (Tan et al., 2019). Fig. 6 shows the FPh-containing structure as a representative example at two tem­per­a­tures: before the transition at 155 K [Figs. 6(a) and 6(c)] and after the transition at 150 K [Figs. 6(b) and 6(d)]. The Hirshfeld surface around the central com­plex is dominated by a small number of recurring inter­molecular contacts in both states. These include most notably the F⋯S contact, C—H⋯S inter­actions and π–π contacts between neighbouring aromatic fragments. The latter are highlighted by the NCI isosurfaces [Figs. 6(a) and 6(b)]. A com­parison of the HS and LS structures shows that the overall con­tact pattern is retained, consistent with the isostructural character of the transition, but the prominence of some contacts changes upon spin conversion. In the LS state, the con­trac­tion of the coordination sphere is accom­panied by a generally denser packing arrangement, as reflected in the more pronounced Hirshfeld surface features. The NCI isosurfaces at the relevant inter­action sites mostly agree with that but also reveal more pronounced weak C—H⋯S inter­actions towards the neighbouring com­plex depicted below (symmetry code: −x + , y + , −z + ). Despite being subtle, this indicates that these inter­actions accommodate or respond to the mol­ecular contraction associated with the transition. The aromatic stacking and F⋯S inter­action are com­parably unaffected and may therefore contribute less to the nature of the transition. This is consistent with previous observations that short inter­molecular contacts, including (nonclassical) hy­dro­gen bonds involving the NCS ligands, are more effective in transmitting cooperative structural changes than longer-range inter­actions, such as π–π contacts (Pfaffeneder et al., 2011). Taken together, the listed tightening and changes in pre-existing inter­molecular contacts may define pathways for the propagation of structural changes through the lattice. Even though the above analysis describes 1·FPh, it also generally accounts for the other com­pounds, for which the corresponding plots are provided in Section 3 of the supporting information. As the differences in close contacts between the HS and LS states are only marginally reflected in the corresponding fingerprint plots, they are not discussed further, but are included in the supporting information for the sake of com­pleteness (see Figs. S15–S19).

Figure 6 NCI plots of 1·FPh, highlighting the relevant short contacts at (a) 155 and (b) 150 K, the RDG is cut at 0.4, while sign(λ)ρ is colour-coded from −0.015 (blue) via 0 (green) to 0.015 a.u. (red). Views of the Hirshfeld surface mapped with dnorm at (c) 155 and (d) 150 K.

Hirshfeld surface and NCI analyses identify short contact motifs around the SCO centre, but they do not qu­antify their relative energetic contributions. Beyond this purely qualitative description of the short contacts, CrystalExplorer (Spackman et al., 2021) pairwise inter­molecular inter­action energies were calculated for the mol­ecular pairs surrounding the central com­plex. To then visualize how the pairwise inter­actions are distributed throughout the crystal lattice, an energy framework is constructed. The calculation relies on the assumption that an inter­action energy can be expressed as the sum of its contributions, which are the electrostatic, polarization, dispersion and repulsion energy (Turner et al., 2015). The total energy is then visualized as rods between the mol­ecular centres, and the rod radius indicates the strength of the inter­action. The usefulness of the method for assessing cooperativity has already been demonstrated (Reeves et al., 2021). Figs. 7(a)–(e) show the energy frameworks of every com­pound before and after the transition. The chosen orientation reveals the anisotropy of the inter­action network. The strongest energies form continuous columns along the b direction, thereby defining a supra­molecular backbone for all structures. Thinner cylinders connecting neighbouring columns indicate weaker lateral inter­actions, which nevertheless contribute to a three-dimensionality. Also noteworthy is the energy framework of 1·IPh [Fig. 7(e)], since the solvate was omitted for the calculation in this case. Thus, it shows that the b-dominated network persists even in the absence of the energetic contributions of the solvate. Noteworthy is also that the F-, Cl- and Br-containing com­pounds show differently pronounced tightness of the lateral connecting rods depending on the spin state. In particular, the ClPh-containing com­pound [Fig. 7(b)] shows fewer inter­connections in the contracted unit cell, whereas the lateral connections increase for 1·FPh and 1·BrPh. The strong inter­action chain along the crystallographic b direction suggests that structural changes associated with the spin transition are preferentially propagated along this direction. Closer inspection of the total energy framework shows that the dominant inter­action pathway along b is mediated by the same neighbouring com­plex–com­plex contact highlighted in the Hirshfeld surface and NCI analyses in Fig. 6.

Figure 7 Frameworks of the total energy, with a tube size of 80 and a low-energy cut-off of 10 kJ mol^−1. Parts (a) to (e) show the F, Cl, Br, py and I variants, respectively; the upper row is before and the lower row is after the transition. H atoms have been omitted for clarity.

The tem­per­a­ture-dependent pairwise inter­action energy of the dominant com­plex–com­plex contact, com­pared with the evolution of the crystallographic b axis, is shown in Fig. 8. For all five com­pounds, the inter­action energy follows the same overall trend as the b axis, confirming that the contact is directly coupled to the structural response of the system during the transition. The abrupt increase in b upon cooling into the LS state is marked by a destabilization of the pairwise inter­action energy, which is noteworthy, since the lattice contracts overall. This destabilization may be offset by the formation of a denser inter­action framework, as observed for the LS phases (see Fig. 7). Again, the energy calculation for 1·IPh excluded the solvate unit, which can explain the more significant deviations com­pared to the other com­pounds. Inter­molecular inter­actions between neighbouring com­plexes which propagate approximately along the crystallographic a axis (symmetry code: x + , −y + , z + ) are found to be weaker. The contraction of the a axis during the transition is then accom­panied by an increase in inter­action strength between these neighbours (see Fig. S25), except for 1·BrPh. However, the correlation with the a axis is considerably weaker com­pared to the b axis. No corresponding pairwise inter­action along the c axis has been identified. Analysis of the inter­action energies involving the incorporated solvent shows that these inter­actions are smaller than 40 kJ mol⁻¹ in all cases and are therefore substanti­ally weaker than the inter­molecular inter­actions between neighbouring com­plexes (see Figs. S20–S23). In the context of the initially observed differences in transition steepness, the lattice analysis suggests that varying cooperativity of the five com­pounds originates from subtle changes in how the conserved packing motif transmits the response of the SCO centres. Even though the strong b-axis inter­action chain appears to represent a common pathway for structural communication, the varying solvate influences the nature of the transition remarkably, without being directly part of the strongest inter­action.

Figure 8 The tem­per­a­ture dependence of the b unit-cell parameter (circles), together with the pairwise inter­action energy of 1 (squares) with its next neighbour generated by the symmetry operation (−x + , y + , −z + ). Errors on b are shown but hidden behind the marker.

5. Conclusion

In summary, variable-tem­per­a­ture single-crystal X-ray diffraction reveals that the five solvate-containing SCO com­pounds remain essentially isostructural during the transition. The changes in Fe—N bond length, coordination-sphere distortion and lattice parameters demonstrate the solvate-dependent structural response, whereas Hirshfeld surface, NCI and energy-framework analyses provide a more detailed view of how this response is embedded in the inter­action network. The com­pounds reveal a common feature, i.e. a dominant pairwise inter­action along the crystallographic b direction. Calculation of this pairwise energy reveals that the tem­per­a­ture dependence of the inter­action energy closely mirrors that of the b-axis lattice parameter, whereas no com­parable correlation is observed for the remaining unit-cell parameters. Yet the role of solvent disorder and solvate–solvate inter­actions is unclear. Also, relying solely on crystallographic data makes it difficult to justify statements about hysteresis and incom­plete transitions, and they would need to be fully analysed to understand the nature of the SCO.

6. Related literature

The following references are cited in the supporting information: Kratzert et al. (2015); Kratzert & Krossing (2018).

Supporting information

Computing details

Bis(thiocyanato-κN)[tris(pyridin-2-ylmethyl)amine-κ⁴N,N',N'',N''']iron(II) bromobenzene monosolvate (br_100K)

Crystal data

[Fe(NCS)2(C18H18N4)]·C6H5Br	F(000) = 1258.243
Mr = 619.39	Dx = 1.569 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
a = 14.3302 (3) Å	Cell parameters from 39227 reflections
b = 12.7675 (2) Å	θ = 2.0–31.1°
c = 15.2494 (4) Å	µ = 2.29 mm^−1
β = 109.948 (3)°	T = 100 K
V = 2622.65 (11) Å^3	Block, red
Z = 4	0.36 × 0.26 × 0.09 mm

Data collection

Rigaku XtaLAB Synergy-R diffractometer with a HyPix-Arc 100 detector	6503 independent reflections
Radiation source: micro-focus sealed X-ray tube, Mova (Mo) X-ray Source	5756 reflections with I ≥ 2σ(I)
Mirror monochromator	Rint = 0.024
Detector resolution: 10.0000 pixels mm^-1	θmax = 28.3°, θmin = 2.1°
ω scans	h = −19→19
Absorption correction: gaussian (CrysAlis PRO; Rigaku OD, 2025)	k = −17→17
Tmin = 0.387, Tmax = 1.000	l = −20→20
65301 measured reflections

Refinement

Refinement on F^2	43 constraints
Least-squares matrix: full	Primary atom site location: dual
R[F^2 > 2σ(F^2)] = 0.022	H-atom parameters constrained
wR(F^2) = 0.052	w = 1/[σ^2(Fo^2) + (0.0297P)^2 + 0.5059P] where P = (Fo^2 + 2Fc^2)/3
S = 1.05	(Δ/σ)max = −0.001
6503 reflections	Δρmax = 0.63 e Å^−3
335 parameters	Δρmin = −0.34 e Å^−3
0 restraints

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Br3	0.36266 (2)	0.03078 (3)	0.44510 (2)	0.03428 (5)
Fe1	0.339329 (11)	0.338135 (13)	0.680217 (11)	0.01413 (4)
S2	0.52317 (2)	0.04363 (2)	0.83154 (2)	0.02262 (7)
S1	0.25488 (3)	0.30051 (3)	0.95355 (2)	0.02632 (7)
N3	0.39018 (7)	0.34535 (7)	0.57599 (6)	0.01590 (19)
N1	0.28851 (7)	0.33582 (8)	0.78500 (7)	0.0184 (2)
N5	0.23033 (7)	0.24402 (7)	0.60765 (6)	0.01606 (19)
N4	0.24684 (7)	0.45189 (7)	0.61395 (6)	0.01523 (19)
N6	0.42564 (7)	0.45742 (8)	0.73858 (6)	0.01633 (19)
N2	0.42840 (7)	0.22609 (8)	0.74249 (7)	0.0195 (2)
C7	0.34929 (8)	0.42084 (9)	0.51287 (7)	0.0158 (2)
C19	0.37620 (8)	0.54936 (9)	0.72938 (8)	0.0167 (2)
C13	0.14391 (8)	0.29533 (9)	0.56627 (8)	0.0164 (2)
C14	0.14498 (8)	0.40939 (9)	0.59137 (8)	0.0180 (2)
H18	0.12018 (8)	0.41862 (9)	0.65247 (8)	0.0215 (3)*
H17	0.09291 (8)	0.45352 (9)	0.53193 (8)	0.0215 (3)*
C18	0.42384 (9)	0.64286 (10)	0.76414 (8)	0.0202 (2)
H10	0.38174 (9)	0.71683 (10)	0.75431 (8)	0.0243 (3)*
C3	0.46272 (9)	0.28551 (10)	0.56453 (8)	0.0201 (2)
H1	0.49612 (9)	0.22340 (10)	0.61594 (8)	0.0241 (3)*
C2	0.46806 (8)	0.15064 (9)	0.78005 (8)	0.0163 (2)
C12	0.05879 (9)	0.24480 (9)	0.50962 (8)	0.0197 (2)
H16	−0.01014 (9)	0.28923 (9)	0.47571 (8)	0.0236 (3)*
C8	0.26730 (9)	0.48393 (9)	0.52768 (8)	0.0185 (2)
H5	0.19854 (9)	0.47424 (9)	0.46622 (8)	0.0222 (3)*
H6	0.28792 (9)	0.56816 (9)	0.53297 (8)	0.0222 (3)*
C20	0.26579 (8)	0.54090 (9)	0.68099 (8)	0.0177 (2)
H11	0.23624 (8)	0.61480 (9)	0.64327 (8)	0.0212 (3)*
H12	0.22843 (8)	0.52665 (9)	0.73286 (8)	0.0212 (3)*
C1	0.27450 (8)	0.32183 (9)	0.85525 (8)	0.0180 (2)
C9	0.23337 (9)	0.14015 (9)	0.59366 (8)	0.0193 (2)
H13	0.30389 (9)	0.09804 (9)	0.62666 (8)	0.0231 (3)*
C15	0.52444 (9)	0.45709 (10)	0.78183 (8)	0.0202 (2)
H7	0.56523 (9)	0.38272 (10)	0.78743 (8)	0.0243 (3)*
C10	0.15070 (9)	0.08398 (10)	0.53903 (8)	0.0221 (2)
H14	0.15546 (9)	−0.00129 (10)	0.52971 (8)	0.0265 (3)*
C6	0.38004 (9)	0.43930 (10)	0.43694 (8)	0.0211 (2)
H4	0.34534 (9)	0.50189 (10)	0.38650 (8)	0.0253 (3)*
C11	0.06199 (9)	0.13712 (10)	0.49638 (8)	0.0221 (2)
H15	−0.00473 (9)	0.09466 (10)	0.45278 (8)	0.0266 (3)*
C16	0.57702 (9)	0.54718 (10)	0.81976 (8)	0.0233 (3)
H8	0.65806 (9)	0.54410 (10)	0.85573 (8)	0.0279 (3)*
C4	0.49684 (9)	0.29925 (10)	0.49046 (8)	0.0235 (2)
H2	0.55617 (9)	0.24876 (10)	0.48304 (8)	0.0282 (3)*
C22	0.24691 (9)	0.20684 (10)	0.35561 (9)	0.0246 (3)
H19	0.23283 (9)	0.21794 (10)	0.42175 (9)	0.0295 (3)*
C21	0.30466 (9)	0.12430 (10)	0.34462 (9)	0.0228 (2)
C17	0.52594 (9)	0.64151 (10)	0.81173 (8)	0.0236 (3)
H9	0.56563 (9)	0.71393 (10)	0.84252 (8)	0.0283 (3)*
C5	0.45503 (9)	0.37776 (11)	0.42563 (8)	0.0246 (3)
H3	0.48102 (9)	0.39088 (11)	0.36626 (8)	0.0295 (3)*
C23	0.20692 (9)	0.27567 (11)	0.28105 (10)	0.0298 (3)
H20	0.16136 (9)	0.34245 (11)	0.28846 (10)	0.0358 (3)*
C26	0.32274 (11)	0.10778 (11)	0.26224 (10)	0.0322 (3)
H23	0.36890 (11)	0.04132 (11)	0.25529 (10)	0.0386 (4)*
C24	0.22405 (11)	0.26072 (12)	0.19759 (10)	0.0345 (3)
H21	0.19217 (11)	0.31531 (12)	0.13890 (10)	0.0414 (4)*
C25	0.28177 (12)	0.17633 (12)	0.18846 (10)	0.0373 (3)
H22	0.29498 (12)	0.16394 (12)	0.12207 (10)	0.0447 (4)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Br3	0.03574 (9)	0.02662 (8)	0.03309 (8)	0.00268 (6)	0.00215 (6)	0.00146 (5)
Fe1	0.01462 (8)	0.01589 (8)	0.01087 (8)	0.00204 (6)	0.00305 (6)	0.00085 (6)
S2	0.02025 (14)	0.02098 (15)	0.02581 (15)	0.00426 (11)	0.00680 (12)	0.00762 (12)
S1	0.03996 (18)	0.02489 (16)	0.01795 (14)	−0.00762 (13)	0.01485 (13)	−0.00319 (12)
N3	0.0159 (4)	0.0193 (5)	0.0122 (4)	0.0015 (4)	0.0043 (4)	0.0006 (4)
N1	0.0216 (5)	0.0203 (5)	0.0135 (5)	0.0001 (4)	0.0063 (4)	−0.0001 (4)
N5	0.0181 (5)	0.0162 (5)	0.0132 (4)	0.0008 (4)	0.0044 (4)	−0.0000 (4)
N4	0.0147 (4)	0.0157 (5)	0.0131 (4)	0.0020 (4)	0.0019 (4)	−0.0002 (3)
N6	0.0152 (5)	0.0191 (5)	0.0123 (4)	0.0003 (4)	0.0017 (4)	0.0005 (4)
N2	0.0203 (5)	0.0204 (5)	0.0158 (5)	0.0049 (4)	0.0036 (4)	0.0035 (4)
C7	0.0161 (5)	0.0181 (5)	0.0119 (5)	−0.0003 (4)	0.0033 (4)	0.0005 (4)
C19	0.0173 (5)	0.0181 (6)	0.0128 (5)	−0.0001 (4)	0.0029 (4)	−0.0007 (4)
C13	0.0152 (5)	0.0172 (5)	0.0150 (5)	−0.0005 (4)	0.0031 (4)	−0.0009 (4)
C14	0.0149 (5)	0.0186 (6)	0.0185 (5)	0.0016 (4)	0.0032 (4)	−0.0019 (4)
C18	0.0207 (6)	0.0205 (6)	0.0174 (5)	−0.0021 (5)	0.0039 (5)	−0.0032 (4)
C3	0.0181 (5)	0.0247 (6)	0.0174 (5)	0.0053 (5)	0.0060 (4)	0.0019 (5)
C2	0.0155 (5)	0.0180 (6)	0.0141 (5)	0.0023 (4)	0.0033 (4)	0.0025 (4)
C12	0.0186 (6)	0.0205 (6)	0.0174 (5)	−0.0023 (5)	0.0029 (5)	−0.0008 (4)
C8	0.0193 (5)	0.0196 (6)	0.0146 (5)	0.0039 (4)	0.0034 (4)	0.0031 (4)
C20	0.0172 (5)	0.0170 (5)	0.0172 (5)	0.0013 (4)	0.0036 (4)	−0.0025 (4)
C1	0.0219 (5)	0.0174 (5)	0.0150 (5)	−0.0016 (4)	0.0066 (4)	−0.0013 (4)
C9	0.0241 (6)	0.0168 (5)	0.0165 (5)	0.0013 (5)	0.0064 (5)	−0.0000 (4)
C15	0.0157 (5)	0.0254 (6)	0.0162 (5)	0.0007 (5)	0.0011 (4)	0.0018 (4)
C10	0.0292 (6)	0.0168 (6)	0.0197 (6)	−0.0028 (5)	0.0077 (5)	−0.0023 (4)
C6	0.0230 (6)	0.0255 (6)	0.0149 (5)	−0.0005 (5)	0.0067 (5)	0.0032 (5)
C11	0.0246 (6)	0.0213 (6)	0.0184 (6)	−0.0049 (5)	0.0046 (5)	−0.0028 (5)
C16	0.0175 (6)	0.0293 (7)	0.0190 (6)	−0.0027 (5)	0.0010 (5)	0.0003 (5)
C4	0.0203 (6)	0.0322 (7)	0.0195 (6)	0.0032 (5)	0.0089 (5)	−0.0008 (5)
C22	0.0232 (6)	0.0257 (6)	0.0266 (6)	−0.0003 (5)	0.0109 (5)	−0.0039 (5)
C21	0.0210 (6)	0.0215 (6)	0.0254 (6)	−0.0009 (5)	0.0072 (5)	−0.0029 (5)
C17	0.0226 (6)	0.0256 (6)	0.0194 (6)	−0.0058 (5)	0.0030 (5)	−0.0028 (5)
C5	0.0250 (6)	0.0337 (7)	0.0175 (6)	−0.0001 (5)	0.0104 (5)	0.0013 (5)
C23	0.0199 (6)	0.0265 (7)	0.0400 (8)	0.0002 (5)	0.0063 (6)	0.0011 (6)
C26	0.0396 (8)	0.0274 (7)	0.0363 (8)	−0.0035 (6)	0.0217 (7)	−0.0077 (6)
C24	0.0320 (7)	0.0354 (8)	0.0279 (7)	−0.0108 (6)	−0.0003 (6)	0.0050 (6)
C25	0.0526 (9)	0.0371 (8)	0.0267 (7)	−0.0140 (7)	0.0195 (7)	−0.0061 (6)

Geometric parameters (Å, º)

Br3—C21	1.8962 (13)	C12—H16	1.1030
Fe1—N3	1.9636 (9)	C12—C11	1.3925 (17)
Fe1—N1	1.9694 (10)	C8—H5	1.1110
Fe1—N5	1.9822 (10)	C8—H6	1.1110
Fe1—N4	1.9933 (9)	C20—H11	1.1110
Fe1—N6	1.9723 (10)	C20—H12	1.1110
Fe1—N2	1.9365 (10)	C9—H13	1.1030
S2—C2	1.6383 (12)	C9—C10	1.3923 (17)
S1—C1	1.6394 (12)	C15—H7	1.1030
N3—C7	1.3468 (14)	C15—C16	1.3885 (17)
N3—C3	1.3487 (15)	C10—H14	1.1030
N1—C1	1.1689 (15)	C10—C11	1.3911 (18)
N5—C13	1.3520 (14)	C6—H4	1.1030
N5—C9	1.3462 (15)	C6—C5	1.3886 (18)
N4—C14	1.4835 (14)	C11—H15	1.1030
N4—C8	1.4990 (14)	C16—H8	1.1030
N4—C20	1.4903 (14)	C16—C17	1.3928 (18)
N6—C19	1.3534 (15)	C4—H2	1.1030
N6—C15	1.3425 (15)	C4—C5	1.3918 (18)
N2—C2	1.1649 (15)	C22—H19	1.1030
C7—C8	1.5038 (15)	C22—C21	1.3850 (17)
C7—C6	1.3924 (15)	C22—C23	1.3960 (19)
C19—C18	1.3876 (16)	C21—C26	1.3827 (18)
C19—C20	1.5042 (15)	C17—H9	1.1030
C13—C14	1.5045 (16)	C5—H3	1.1030
C13—C12	1.3897 (16)	C23—H20	1.1030
C14—H18	1.1110	C23—C24	1.389 (2)
C14—H17	1.1110	C26—H23	1.1030
C18—H10	1.1030	C26—C25	1.388 (2)
C18—C17	1.3940 (17)	C24—H21	1.1030
C3—H1	1.1030	C24—C25	1.394 (2)
C3—C4	1.3865 (16)	C25—H22	1.1030
N1—Fe1—N3	178.17 (4)	H5—C8—N4	109.10 (6)
N5—Fe1—N3	90.91 (4)	H5—C8—C7	109.10 (6)
N5—Fe1—N1	90.28 (4)	H6—C8—N4	109.10 (6)
N4—Fe1—N3	85.50 (4)	H6—C8—C7	109.10 (6)
N4—Fe1—N1	93.23 (4)	H6—C8—H5	107.8
N4—Fe1—N5	84.13 (4)	C19—C20—N4	107.83 (9)
N6—Fe1—N3	88.87 (4)	H11—C20—N4	110.14 (6)
N6—Fe1—N1	89.66 (4)	H11—C20—C19	110.14 (6)
N6—Fe1—N5	166.76 (4)	H12—C20—N4	110.14 (6)
N6—Fe1—N4	82.66 (4)	H12—C20—C19	110.14 (6)
N2—Fe1—N3	93.85 (4)	H12—C20—H11	108.5
N2—Fe1—N1	87.44 (4)	N1—C1—S1	179.23 (11)
N2—Fe1—N5	95.05 (4)	H13—C9—N5	118.82 (7)
N2—Fe1—N4	178.94 (4)	C10—C9—N5	122.36 (11)
N2—Fe1—N6	98.17 (4)	C10—C9—H13	118.82 (7)
C7—N3—Fe1	114.89 (7)	H7—C15—N6	118.88 (7)
C3—N3—Fe1	126.41 (8)	C16—C15—N6	122.24 (11)
C3—N3—C7	118.65 (10)	C16—C15—H7	118.88 (7)
C1—N1—Fe1	166.52 (10)	H14—C10—C9	120.53 (7)
C13—N5—Fe1	112.87 (8)	C11—C10—C9	118.93 (11)
C9—N5—Fe1	128.59 (8)	C11—C10—H14	120.53 (7)
C9—N5—C13	118.51 (10)	H4—C6—C7	120.48 (7)
C14—N4—Fe1	106.41 (7)	C5—C6—C7	119.04 (11)
C8—N4—Fe1	110.40 (7)	C5—C6—H4	120.48 (7)
C8—N4—C14	111.57 (9)	C10—C11—C12	118.94 (11)
C20—N4—Fe1	105.89 (7)	H15—C11—C12	120.53 (7)
C20—N4—C14	111.88 (9)	H15—C11—C10	120.53 (7)
C20—N4—C8	110.46 (9)	H8—C16—C15	120.48 (7)
C19—N6—Fe1	113.42 (7)	C17—C16—C15	119.05 (11)
C15—N6—Fe1	127.82 (8)	C17—C16—H8	120.48 (7)
C15—N6—C19	118.72 (10)	H2—C4—C3	120.54 (7)
C2—N2—Fe1	168.93 (10)	C5—C4—C3	118.93 (11)
C8—C7—N3	116.60 (10)	C5—C4—H2	120.54 (7)
C6—C7—N3	122.11 (11)	C21—C22—H19	120.77 (8)
C6—C7—C8	121.29 (10)	C23—C22—H19	120.77 (8)
C18—C19—N6	122.33 (11)	C23—C22—C21	118.46 (12)
C20—C19—N6	114.48 (10)	C22—C21—Br3	119.78 (10)
C20—C19—C18	123.18 (10)	C26—C21—Br3	118.15 (10)
C14—C13—N5	114.96 (10)	C26—C21—C22	122.07 (13)
C12—C13—N5	122.35 (11)	C16—C17—C18	118.89 (12)
C12—C13—C14	122.56 (10)	H9—C17—C18	120.55 (7)
C13—C14—N4	109.69 (9)	H9—C17—C16	120.55 (7)
H18—C14—N4	109.73 (6)	C4—C5—C6	118.89 (11)
H18—C14—C13	109.73 (6)	H3—C5—C6	120.56 (7)
H17—C14—N4	109.73 (6)	H3—C5—C4	120.56 (7)
H17—C14—C13	109.73 (6)	H20—C23—C22	119.73 (8)
H17—C14—H18	108.2	C24—C23—C22	120.53 (13)
H10—C18—C19	120.64 (7)	C24—C23—H20	119.73 (9)
C17—C18—C19	118.71 (11)	H23—C26—C21	120.60 (8)
C17—C18—H10	120.64 (7)	C25—C26—C21	118.80 (13)
H1—C3—N3	118.81 (6)	C25—C26—H23	120.60 (9)
C4—C3—N3	122.39 (11)	H21—C24—C23	120.19 (9)
C4—C3—H1	118.81 (7)	C25—C24—C23	119.61 (13)
N2—C2—S2	179.22 (11)	C25—C24—H21	120.19 (9)
H16—C12—C13	120.56 (7)	C24—C25—C26	120.52 (13)
C11—C12—C13	118.89 (11)	H22—C25—C26	119.74 (9)
C11—C12—H16	120.56 (7)	H22—C25—C24	119.74 (9)
C7—C8—N4	112.48 (9)
Br3—C21—C22—C23	178.67 (10)	C7—C8—N4—C20	118.19 (10)
Br3—C21—C26—C25	−179.23 (11)	C7—C6—C5—C4	0.24 (14)
Fe1—N3—C7—C8	−3.51 (9)	C19—N6—C15—C16	1.95 (12)
Fe1—N3—C7—C6	177.24 (8)	C19—C18—C17—C16	2.29 (13)
Fe1—N3—C3—C4	−177.15 (10)	C19—C20—N4—C14	156.97 (9)
Fe1—N5—C13—C14	−6.06 (8)	C19—C20—N4—C8	−78.09 (10)
Fe1—N5—C13—C12	177.92 (7)	C13—N5—C9—C10	−0.63 (12)
Fe1—N5—C9—C10	−178.67 (9)	C13—C14—N4—C8	83.77 (10)
Fe1—N4—C14—C13	−36.70 (7)	C13—C14—N4—C20	−151.90 (9)
Fe1—N4—C8—C7	1.41 (7)	C13—C12—C11—C10	−1.06 (13)
Fe1—N4—C20—C19	41.44 (7)	C14—C13—N5—C9	175.60 (9)
Fe1—N6—C19—C18	−178.82 (8)	C14—C13—C12—C11	−174.46 (11)
Fe1—N6—C19—C20	2.78 (8)	C18—C19—N6—C15	−0.88 (13)
Fe1—N6—C15—C16	179.55 (10)	C18—C17—C16—C15	−1.31 (14)
N3—C7—C8—N4	1.32 (11)	C3—N3—C7—C8	178.78 (10)
N3—C7—C6—C5	0.22 (13)	C3—N3—C7—C6	−0.47 (12)
N3—C3—C4—C5	0.18 (14)	C3—C4—C5—C6	−0.43 (14)
N5—C13—C14—N4	29.16 (10)	C12—C13—N5—C9	−0.42 (13)
N5—C13—C12—C11	1.27 (13)	C12—C11—C10—C9	0.08 (13)
N5—C9—C10—C11	0.79 (13)	C8—C7—C6—C5	−179.00 (11)
N4—C14—C13—C12	−154.82 (9)	C20—C19—N6—C15	−179.28 (9)
N4—C8—C7—C6	−179.43 (9)	C20—C19—C18—C17	177.02 (11)
N4—C20—C19—N6	−29.95 (10)	C22—C21—C26—C25	0.12 (15)
N4—C20—C19—C18	151.67 (9)	C22—C23—C24—C25	−0.08 (15)
N6—C19—C18—C17	−1.24 (13)	C21—C22—C23—C24	0.65 (14)
N6—C15—C16—C17	−0.85 (14)	C21—C26—C25—C24	0.47 (16)
C7—N3—C3—C4	0.27 (12)	C23—C22—C21—C26	−0.68 (15)
C7—C8—N4—C14	−116.70 (10)	C23—C24—C25—C26	−0.49 (15)

Bis(thiocyanato-κN)[tris(pyridin-2-ylmethyl)amine-κ⁴N,N',N'',N''']iron(II) bromobenzene monosolvate (br_120K)

Crystal data

[Fe(NCS)2(C18H18N4)]·C6H5Br	F(000) = 1258.243
Mr = 619.39	Dx = 1.565 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
a = 14.3465 (3) Å	Cell parameters from 37292 reflections
b = 12.7762 (2) Å	θ = 2.0–31.2°
c = 15.2630 (4) Å	µ = 2.28 mm^−1
β = 109.959 (3)°	T = 120 K
V = 2629.58 (11) Å^3	Block, red
Z = 4	0.36 × 0.26 × 0.09 mm

Data collection

Rigaku XtaLAB Synergy-R diffractometer with a HyPix-Arc 100 detector	6520 independent reflections
Radiation source: micro-focus sealed X-ray tube, Mova (Mo) X-ray Source	5641 reflections with I ≥ 2σ(I)
Mirror monochromator	Rint = 0.025
Detector resolution: 10.0000 pixels mm^-1	θmax = 28.3°, θmin = 2.1°
ω scans	h = −19→19
Absorption correction: gaussian (CrysAlis PRO; Rigaku OD, 2025)	k = −17→17
Tmin = 0.378, Tmax = 1.000	l = −20→20
65396 measured reflections

Refinement

Refinement on F^2	43 constraints
Least-squares matrix: full	Primary atom site location: dual
R[F^2 > 2σ(F^2)] = 0.024	H-atom parameters constrained
wR(F^2) = 0.058	w = 1/[σ^2(Fo^2) + (0.0335P)^2 + 0.4987P] where P = (Fo^2 + 2Fc^2)/3
S = 1.04	(Δ/σ)max < 0.001
6520 reflections	Δρmax = 0.81 e Å^−3
335 parameters	Δρmin = −0.39 e Å^−3
0 restraints

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Br3	0.63721 (3)	0.03063 (3)	0.55557 (3)	0.04095 (6)
Fe1	0.660771 (12)	0.337967 (13)	0.319716 (11)	0.01630 (5)
S2	0.47676 (2)	0.04403 (3)	0.16832 (2)	0.02609 (8)
S1	0.74503 (3)	0.30055 (3)	0.04662 (2)	0.03095 (8)
N3	0.60997 (7)	0.34529 (8)	0.42390 (7)	0.0183 (2)
N5	0.76967 (7)	0.24384 (8)	0.39216 (7)	0.0184 (2)
N1	0.71151 (8)	0.33566 (8)	0.21499 (7)	0.0210 (2)
N4	0.75318 (7)	0.45162 (8)	0.38593 (7)	0.0171 (2)
N6	0.57443 (8)	0.45710 (8)	0.26144 (7)	0.0190 (2)
N2	0.57169 (8)	0.22597 (9)	0.25750 (7)	0.0224 (2)
C7	0.65088 (9)	0.42061 (10)	0.48697 (8)	0.0185 (2)
C19	0.62409 (9)	0.54909 (10)	0.27076 (8)	0.0190 (2)
C13	0.85595 (9)	0.29542 (10)	0.43342 (8)	0.0186 (2)
C14	0.85492 (9)	0.40909 (10)	0.40827 (9)	0.0207 (2)
H18	0.87947 (9)	0.41817 (10)	0.34707 (9)	0.0248 (3)*
H17	0.90711 (9)	0.45323 (10)	0.46753 (9)	0.0248 (3)*
C2	0.53207 (9)	0.15067 (10)	0.21991 (8)	0.0187 (2)
C18	0.57617 (10)	0.64257 (10)	0.23625 (9)	0.0233 (3)
H10	0.61807 (10)	0.71661 (10)	0.24638 (9)	0.0280 (3)*
C12	0.94112 (9)	0.24491 (10)	0.48981 (9)	0.0226 (3)
H16	1.01012 (9)	0.28925 (10)	0.52328 (9)	0.0271 (3)*
C3	0.53740 (9)	0.28550 (11)	0.43538 (9)	0.0230 (3)
H1	0.50401 (9)	0.22335 (11)	0.38410 (9)	0.0276 (3)*
C1	0.72566 (9)	0.32171 (9)	0.14484 (9)	0.0206 (2)
C8	0.73284 (9)	0.48346 (10)	0.47219 (8)	0.0214 (2)
H5	0.80154 (9)	0.47356 (10)	0.53355 (8)	0.0257 (3)*
H6	0.71242 (9)	0.56769 (10)	0.46707 (8)	0.0257 (3)*
C9	0.76659 (10)	0.14025 (10)	0.40618 (9)	0.0222 (3)
H13	0.69610 (10)	0.09822 (10)	0.37324 (9)	0.0266 (3)*
C20	0.73412 (9)	0.54063 (10)	0.31901 (9)	0.0201 (2)
H11	0.76361 (9)	0.61446 (10)	0.35677 (9)	0.0242 (3)*
H12	0.77143 (9)	0.52653 (10)	0.26717 (9)	0.0242 (3)*
C10	0.84910 (10)	0.08408 (11)	0.46075 (9)	0.0257 (3)
H14	0.84432 (10)	−0.00112 (11)	0.47012 (9)	0.0308 (3)*
C6	0.62012 (10)	0.43908 (11)	0.56271 (9)	0.0244 (3)
H4	0.65484 (10)	0.50159 (11)	0.61313 (9)	0.0293 (3)*
C11	0.93784 (10)	0.13732 (11)	0.50332 (9)	0.0255 (3)
H15	1.00446 (10)	0.09495 (11)	0.54705 (9)	0.0306 (3)*
C15	0.47582 (9)	0.45677 (11)	0.21837 (9)	0.0232 (3)
H7	0.43505 (9)	0.38247 (11)	0.21282 (9)	0.0278 (3)*
C16	0.42340 (10)	0.54674 (11)	0.18057 (9)	0.0265 (3)
H8	0.34244 (10)	0.54368 (11)	0.14459 (9)	0.0318 (3)*
C4	0.50337 (10)	0.29950 (11)	0.50939 (9)	0.0274 (3)
H2	0.44403 (10)	0.24920 (11)	0.51682 (9)	0.0328 (3)*
C22	0.75287 (10)	0.20630 (11)	0.64473 (10)	0.0287 (3)
H19	0.76699 (10)	0.21717 (11)	0.57866 (10)	0.0344 (3)*
C17	0.47450 (10)	0.64116 (11)	0.18870 (9)	0.0273 (3)
H9	0.43486 (10)	0.71352 (11)	0.15791 (9)	0.0328 (3)*
C21	0.69518 (10)	0.12427 (11)	0.65560 (10)	0.0264 (3)
C5	0.54508 (10)	0.37771 (12)	0.57397 (9)	0.0287 (3)
H3	0.51909 (10)	0.39093 (12)	0.63325 (9)	0.0345 (4)*
C23	0.79298 (10)	0.27521 (12)	0.71903 (12)	0.0357 (3)
H20	0.83867 (10)	0.34176 (12)	0.71156 (12)	0.0428 (4)*
C26	0.67720 (12)	0.10797 (12)	0.73794 (11)	0.0370 (3)
H23	0.63107 (12)	0.04160 (12)	0.74493 (11)	0.0444 (4)*
C24	0.77569 (12)	0.26046 (13)	0.80234 (11)	0.0400 (4)
H21	0.80748 (12)	0.31517 (13)	0.86088 (11)	0.0480 (5)*
C25	0.71815 (14)	0.17648 (14)	0.81167 (12)	0.0433 (4)
H22	0.70498 (14)	0.16424 (14)	0.87803 (12)	0.0520 (5)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Br3	0.04290 (10)	0.03154 (9)	0.03947 (10)	−0.00316 (7)	0.00246 (7)	−0.00184 (6)
Fe1	0.01703 (9)	0.01830 (9)	0.01253 (8)	−0.00248 (6)	0.00371 (6)	−0.00108 (6)
S2	0.02319 (16)	0.02429 (16)	0.02999 (17)	−0.00495 (12)	0.00804 (13)	−0.00894 (13)
S1	0.0475 (2)	0.02910 (18)	0.02109 (16)	0.00942 (16)	0.01791 (15)	0.00401 (13)
N3	0.0184 (5)	0.0221 (5)	0.0139 (5)	−0.0028 (4)	0.0048 (4)	−0.0012 (4)
N5	0.0203 (5)	0.0184 (5)	0.0157 (5)	−0.0005 (4)	0.0052 (4)	0.0001 (4)
N1	0.0244 (5)	0.0233 (5)	0.0159 (5)	0.0001 (4)	0.0076 (4)	−0.0001 (4)
N4	0.0170 (5)	0.0174 (5)	0.0150 (5)	−0.0028 (4)	0.0027 (4)	0.0001 (4)
N6	0.0182 (5)	0.0219 (5)	0.0145 (5)	−0.0013 (4)	0.0024 (4)	−0.0012 (4)
N2	0.0232 (5)	0.0229 (6)	0.0185 (5)	−0.0057 (4)	0.0040 (4)	−0.0042 (4)
C7	0.0186 (5)	0.0220 (6)	0.0133 (5)	0.0008 (5)	0.0032 (4)	−0.0004 (4)
C19	0.0186 (6)	0.0208 (6)	0.0154 (5)	0.0002 (5)	0.0029 (5)	0.0018 (4)
C13	0.0186 (6)	0.0191 (6)	0.0168 (5)	0.0003 (5)	0.0043 (5)	0.0011 (4)
C14	0.0176 (5)	0.0199 (6)	0.0222 (6)	−0.0016 (5)	0.0037 (5)	0.0020 (5)
C2	0.0178 (5)	0.0209 (6)	0.0158 (5)	−0.0027 (5)	0.0038 (4)	−0.0028 (5)
C18	0.0237 (6)	0.0236 (6)	0.0202 (6)	0.0025 (5)	0.0045 (5)	0.0033 (5)
C12	0.0208 (6)	0.0241 (7)	0.0199 (6)	0.0030 (5)	0.0032 (5)	0.0012 (5)
C3	0.0208 (6)	0.0288 (7)	0.0192 (6)	−0.0046 (5)	0.0066 (5)	−0.0009 (5)
C1	0.0255 (6)	0.0198 (6)	0.0170 (6)	0.0016 (5)	0.0078 (5)	0.0012 (5)
C8	0.0233 (6)	0.0228 (6)	0.0162 (6)	−0.0044 (5)	0.0043 (5)	−0.0033 (5)
C9	0.0287 (7)	0.0185 (6)	0.0190 (6)	−0.0018 (5)	0.0077 (5)	0.0003 (5)
C20	0.0194 (6)	0.0197 (6)	0.0194 (6)	−0.0015 (5)	0.0042 (5)	0.0026 (5)
C10	0.0337 (7)	0.0198 (6)	0.0230 (6)	0.0029 (5)	0.0089 (6)	0.0031 (5)
C6	0.0267 (6)	0.0296 (7)	0.0170 (6)	0.0013 (5)	0.0075 (5)	−0.0031 (5)
C11	0.0289 (7)	0.0243 (7)	0.0214 (6)	0.0059 (5)	0.0062 (5)	0.0034 (5)
C15	0.0181 (6)	0.0287 (7)	0.0190 (6)	−0.0009 (5)	0.0016 (5)	−0.0030 (5)
C16	0.0203 (6)	0.0345 (8)	0.0201 (6)	0.0035 (5)	0.0009 (5)	0.0001 (5)
C4	0.0242 (6)	0.0366 (7)	0.0230 (6)	−0.0035 (6)	0.0103 (5)	0.0017 (6)
C22	0.0267 (7)	0.0301 (7)	0.0312 (7)	0.0010 (6)	0.0124 (6)	0.0056 (6)
C17	0.0246 (7)	0.0313 (7)	0.0223 (6)	0.0072 (6)	0.0031 (5)	0.0046 (5)
C21	0.0243 (6)	0.0244 (6)	0.0304 (7)	0.0014 (5)	0.0092 (6)	0.0040 (5)
C5	0.0289 (7)	0.0399 (8)	0.0202 (6)	0.0003 (6)	0.0121 (6)	−0.0017 (6)
C23	0.0235 (7)	0.0312 (8)	0.0487 (9)	−0.0005 (6)	0.0076 (7)	−0.0002 (7)
C26	0.0456 (9)	0.0309 (8)	0.0425 (9)	0.0041 (7)	0.0253 (8)	0.0091 (7)
C24	0.0387 (8)	0.0395 (9)	0.0323 (8)	0.0127 (7)	−0.0003 (7)	−0.0053 (7)
C25	0.0625 (11)	0.0408 (9)	0.0321 (8)	0.0161 (8)	0.0232 (8)	0.0070 (7)

Geometric parameters (Å, º)

Br3—C21	1.8939 (15)	C3—H1	1.1030
Fe1—N3	1.9646 (10)	C3—C4	1.3867 (17)
Fe1—N5	1.9825 (10)	C8—H5	1.1110
Fe1—N1	1.9698 (11)	C8—H6	1.1110
Fe1—N4	1.9931 (10)	C9—H13	1.1030
Fe1—N6	1.9724 (11)	C9—C10	1.3918 (18)
Fe1—N2	1.9375 (11)	C20—H11	1.1110
S2—C2	1.6368 (13)	C20—H12	1.1110
S1—C1	1.6377 (13)	C10—H14	1.1030
N3—C7	1.3459 (15)	C10—C11	1.3932 (19)
N3—C3	1.3500 (16)	C6—H4	1.1030
N5—C13	1.3531 (15)	C6—C5	1.3891 (19)
N5—C9	1.3438 (16)	C11—H15	1.1030
N1—C1	1.1695 (16)	C15—H7	1.1030
N4—C14	1.4840 (15)	C15—C16	1.3869 (19)
N4—C8	1.4987 (15)	C16—H8	1.1030
N4—C20	1.4902 (15)	C16—C17	1.395 (2)
N6—C19	1.3564 (16)	C4—H2	1.1030
N6—C15	1.3411 (16)	C4—C5	1.388 (2)
N2—C2	1.1641 (16)	C22—H19	1.1030
C7—C8	1.5031 (17)	C22—C21	1.3801 (19)
C7—C6	1.3911 (16)	C22—C23	1.395 (2)
C19—C18	1.3889 (17)	C17—H9	1.1030
C19—C20	1.5007 (17)	C21—C26	1.382 (2)
C13—C14	1.5009 (17)	C5—H3	1.1030
C13—C12	1.3901 (17)	C23—H20	1.1030
C14—H18	1.1110	C23—C24	1.389 (2)
C14—H17	1.1110	C26—H23	1.1030
C18—H10	1.1030	C26—C25	1.388 (2)
C18—C17	1.3900 (18)	C24—H21	1.1030
C12—H16	1.1030	C24—C25	1.390 (3)
C12—C11	1.3931 (18)	C25—H22	1.1030
N5—Fe1—N3	90.97 (4)	C7—C8—N4	112.56 (10)
N1—Fe1—N3	178.13 (4)	H5—C8—N4	109.08 (6)
N1—Fe1—N5	90.25 (4)	H5—C8—C7	109.08 (6)
N4—Fe1—N3	85.48 (4)	H6—C8—N4	109.08 (6)
N4—Fe1—N5	84.14 (4)	H6—C8—C7	109.08 (7)
N4—Fe1—N1	93.23 (4)	H6—C8—H5	107.8
N6—Fe1—N3	88.79 (4)	H13—C9—N5	118.80 (7)
N6—Fe1—N5	166.83 (4)	C10—C9—N5	122.39 (12)
N6—Fe1—N1	89.70 (4)	C10—C9—H13	118.80 (8)
N6—Fe1—N4	82.71 (4)	C19—C20—N4	107.91 (10)
N2—Fe1—N3	93.84 (4)	H11—C20—N4	110.12 (6)
N2—Fe1—N5	95.03 (4)	H11—C20—C19	110.12 (7)
N2—Fe1—N1	87.47 (4)	H12—C20—N4	110.12 (6)
N2—Fe1—N4	178.92 (4)	H12—C20—C19	110.12 (7)
N2—Fe1—N6	98.12 (4)	H12—C20—H11	108.4
C7—N3—Fe1	114.91 (8)	H14—C10—C9	120.58 (8)
C3—N3—Fe1	126.42 (9)	C11—C10—C9	118.84 (13)
C3—N3—C7	118.62 (11)	C11—C10—H14	120.58 (8)
C13—N5—Fe1	112.69 (8)	H4—C6—C7	120.46 (8)
C9—N5—Fe1	128.59 (9)	C5—C6—C7	119.09 (12)
C9—N5—C13	118.69 (11)	C5—C6—H4	120.46 (8)
C1—N1—Fe1	166.63 (10)	C10—C11—C12	118.97 (12)
C14—N4—Fe1	106.36 (7)	H15—C11—C12	120.51 (8)
C8—N4—Fe1	110.36 (7)	H15—C11—C10	120.51 (8)
C8—N4—C14	111.64 (9)	H7—C15—N6	118.90 (7)
C20—N4—Fe1	105.89 (7)	C16—C15—N6	122.20 (12)
C20—N4—C14	111.89 (9)	C16—C15—H7	118.90 (8)
C20—N4—C8	110.47 (9)	H8—C16—C15	120.47 (8)
C19—N6—Fe1	113.25 (8)	C17—C16—C15	119.06 (12)
C15—N6—Fe1	127.85 (9)	C17—C16—H8	120.47 (8)
C15—N6—C19	118.85 (11)	H2—C4—C3	120.49 (8)
C2—N2—Fe1	168.90 (10)	C5—C4—C3	119.02 (12)
C8—C7—N3	116.56 (10)	C5—C4—H2	120.49 (8)
C6—C7—N3	122.08 (12)	C21—C22—H19	120.68 (9)
C6—C7—C8	121.36 (11)	C23—C22—H19	120.68 (9)
C18—C19—N6	122.07 (11)	C23—C22—C21	118.64 (14)
C20—C19—N6	114.58 (10)	C16—C17—C18	118.93 (13)
C20—C19—C18	123.33 (11)	H9—C17—C18	120.54 (8)
C14—C13—N5	115.13 (10)	H9—C17—C16	120.54 (8)
C12—C13—N5	122.22 (12)	C22—C21—Br3	119.94 (11)
C12—C13—C14	122.50 (11)	C26—C21—Br3	118.09 (11)
C13—C14—N4	109.63 (10)	C26—C21—C22	121.96 (14)
H18—C14—N4	109.74 (6)	C4—C5—C6	118.89 (12)
H18—C14—C13	109.74 (7)	H3—C5—C6	120.56 (8)
H17—C14—N4	109.74 (6)	H3—C5—C4	120.56 (8)
H17—C14—C13	109.74 (7)	H20—C23—C22	119.82 (9)
H17—C14—H18	108.2	C24—C23—C22	120.36 (15)
N2—C2—S2	179.28 (11)	C24—C23—H20	119.82 (10)
H10—C18—C19	120.59 (7)	H23—C26—C21	120.54 (9)
C17—C18—C19	118.83 (12)	C25—C26—C21	118.91 (15)
C17—C18—H10	120.59 (8)	C25—C26—H23	120.54 (10)
H16—C12—C13	120.57 (8)	H21—C24—C23	120.12 (10)
C11—C12—C13	118.87 (12)	C25—C24—C23	119.75 (15)
C11—C12—H16	120.57 (8)	C25—C24—H21	120.12 (10)
H1—C3—N3	118.85 (7)	C24—C25—C26	120.36 (15)
C4—C3—N3	122.30 (12)	H22—C25—C26	119.82 (10)
C4—C3—H1	118.85 (8)	H22—C25—C24	119.82 (10)
N1—C1—S1	179.24 (12)
Br3—C21—C22—C23	178.74 (11)	C7—C8—N4—C20	118.02 (10)
Br3—C21—C26—C25	−179.29 (12)	C7—C6—C5—C4	0.26 (15)
Fe1—N3—C7—C8	−3.51 (9)	C19—N6—C15—C16	2.01 (13)
Fe1—N3—C7—C6	177.20 (8)	C19—C18—C17—C16	2.59 (14)
Fe1—N3—C3—C4	−177.09 (11)	C19—C20—N4—C14	156.84 (10)
Fe1—N5—C13—C14	−6.19 (9)	C19—C20—N4—C8	−78.12 (10)
Fe1—N5—C13—C12	178.09 (8)	C13—N5—C9—C10	−0.67 (13)
Fe1—N5—C9—C10	−178.60 (10)	C13—C14—N4—C8	83.57 (11)
Fe1—N4—C14—C13	−36.86 (7)	C13—C14—N4—C20	−152.04 (10)
Fe1—N4—C8—C7	1.26 (8)	C13—C12—C11—C10	−0.69 (14)
Fe1—N4—C20—C19	41.38 (7)	C14—C13—N5—C9	175.56 (10)
Fe1—N6—C19—C18	−178.59 (8)	C14—C13—C12—C11	−174.57 (12)
Fe1—N6—C19—C20	2.74 (9)	C18—C19—N6—C15	−0.70 (14)
Fe1—N6—C15—C16	179.55 (10)	C18—C17—C16—C15	−1.37 (15)
N3—C7—C8—N4	1.42 (12)	C12—C13—N5—C9	−0.16 (14)
N3—C7—C6—C5	0.24 (14)	C12—C11—C10—C9	−0.08 (15)
N3—C3—C4—C5	0.10 (15)	C3—N3—C7—C8	178.72 (11)
N5—C13—C14—N4	29.37 (11)	C3—N3—C7—C6	−0.56 (13)
N5—C13—C12—C11	0.84 (14)	C3—C4—C5—C6	−0.42 (16)
N5—C9—C10—C11	0.79 (14)	C8—C7—C6—C5	−179.01 (12)
N4—C14—C13—C12	−154.92 (10)	C20—C19—N6—C15	−179.37 (10)
N4—C8—C7—C6	−179.29 (10)	C20—C19—C18—C17	176.95 (12)
N4—C20—C19—N6	−29.88 (11)	C22—C21—C26—C25	0.26 (17)
N4—C20—C19—C18	151.47 (10)	C22—C23—C24—C25	0.06 (17)
N6—C19—C18—C17	−1.60 (14)	C21—C22—C23—C24	0.63 (16)
N6—C15—C16—C17	−0.97 (15)	C21—C26—C25—C24	0.45 (17)
C7—N3—C3—C4	0.39 (13)	C23—C22—C21—C26	−0.79 (16)
C7—C8—N4—C14	−116.80 (10)	C23—C24—C25—C26	−0.60 (17)

Bis(thiocyanato-κN)[tris(pyridin-2-ylmethyl)amine-κ⁴N,N',N'',N''']iron(II) bromobenzene monosolvate (br_150K)

Crystal data

[Fe(NCS)2(C18H18N4)]·C6H5Br	F(000) = 1258.243
Mr = 619.39	Dx = 1.558 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
a = 14.3721 (4) Å	Cell parameters from 34339 reflections
b = 12.7874 (3) Å	θ = 2.0–31.0°
c = 15.2882 (4) Å	µ = 2.27 mm^−1
β = 109.932 (3)°	T = 150 K
V = 2641.39 (13) Å^3	Block, red
Z = 4	0.36 × 0.26 × 0.09 mm

Data collection

Rigaku XtaLAB Synergy-R diffractometer with a HyPix-Arc 100 detector	6551 independent reflections
Radiation source: micro-focus sealed X-ray tube, Mova (Mo) X-ray Source	5561 reflections with I ≥ 2σ(I)
Mirror monochromator	Rint = 0.027
Detector resolution: 10.0000 pixels mm^-1	θmax = 28.3°, θmin = 2.1°
ω scans	h = −19→19
Absorption correction: gaussian (CrysAlis PRO; Rigaku OD, 2025)	k = −17→17
Tmin = 0.368, Tmax = 1.000	l = −20→20
64978 measured reflections

Refinement

Refinement on F^2	43 constraints
Least-squares matrix: full	Primary atom site location: dual
R[F^2 > 2σ(F^2)] = 0.028	H-atom parameters constrained
wR(F^2) = 0.069	w = 1/[σ^2(Fo^2) + (0.0374P)^2 + 0.7668P] where P = (Fo^2 + 2Fc^2)/3
S = 1.05	(Δ/σ)max = 0.001
6551 reflections	Δρmax = 1.00 e Å^−3
335 parameters	Δρmin = −0.47 e Å^−3
0 restraints

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Br3	0.63699 (4)	0.03043 (4)	0.55655 (3)	0.05151 (7)
Fe1	0.660881 (15)	0.337683 (16)	0.319564 (13)	0.01980 (6)
S2	0.47669 (3)	0.04455 (3)	0.16812 (3)	0.03155 (9)
S1	0.74487 (4)	0.30060 (4)	0.04686 (3)	0.03831 (11)
N3	0.61015 (9)	0.34511 (10)	0.42368 (8)	0.0219 (2)
N5	0.76988 (9)	0.24381 (9)	0.39203 (8)	0.0221 (2)
N4	0.75309 (9)	0.45127 (9)	0.38561 (8)	0.0208 (2)
N1	0.71159 (9)	0.33541 (10)	0.21490 (9)	0.0250 (3)
N6	0.57481 (9)	0.45678 (10)	0.26148 (8)	0.0229 (3)
N2	0.57190 (9)	0.22568 (10)	0.25758 (9)	0.0267 (3)
C7	0.65098 (10)	0.42023 (12)	0.48669 (9)	0.0224 (3)
C19	0.62402 (11)	0.54883 (12)	0.27088 (10)	0.0229 (3)
C13	0.85594 (11)	0.29514 (12)	0.43293 (10)	0.0228 (3)
C14	0.85482 (10)	0.40888 (12)	0.40780 (11)	0.0248 (3)
H18	0.87924 (10)	0.41802 (12)	0.34665 (11)	0.0298 (4)*
H17	0.90690 (10)	0.45301 (12)	0.46692 (11)	0.0298 (4)*
C8	0.73288 (11)	0.48289 (12)	0.47193 (10)	0.0260 (3)
H5	0.80145 (11)	0.47274 (12)	0.53309 (10)	0.0312 (4)*
H6	0.71268 (11)	0.56709 (12)	0.46705 (10)	0.0312 (4)*
C2	0.53203 (10)	0.15081 (12)	0.21990 (10)	0.0227 (3)
C18	0.57632 (12)	0.64207 (13)	0.23672 (10)	0.0279 (3)
H10	0.61817 (12)	0.71603 (13)	0.24686 (10)	0.0335 (4)*
C12	0.94092 (12)	0.24492 (12)	0.48933 (10)	0.0276 (3)
H16	1.00971 (12)	0.28929 (12)	0.52286 (10)	0.0331 (4)*
C1	0.72545 (11)	0.32169 (11)	0.14498 (10)	0.0246 (3)
C3	0.53775 (11)	0.28546 (13)	0.43519 (11)	0.0283 (3)
H1	0.50443 (11)	0.22335 (13)	0.38402 (11)	0.0339 (4)*
C20	0.73393 (11)	0.54038 (11)	0.31895 (10)	0.0238 (3)
H11	0.76336 (11)	0.61408 (11)	0.35675 (10)	0.0285 (3)*
H12	0.77112 (11)	0.52650 (11)	0.26710 (10)	0.0285 (3)*
C9	0.76666 (12)	0.14019 (12)	0.40605 (10)	0.0262 (3)
H13	0.69629 (12)	0.09819 (12)	0.37332 (10)	0.0315 (4)*
C6	0.62037 (12)	0.43869 (13)	0.56221 (10)	0.0296 (3)
H4	0.65515 (12)	0.50110 (13)	0.61254 (10)	0.0356 (4)*
C10	0.84912 (13)	0.08427 (13)	0.46044 (11)	0.0311 (3)
H14	0.84442 (13)	−0.00084 (13)	0.46990 (11)	0.0374 (4)*
C15	0.47635 (11)	0.45650 (13)	0.21847 (10)	0.0282 (3)
H7	0.43578 (11)	0.38215 (13)	0.21272 (10)	0.0338 (4)*
C16	0.42377 (12)	0.54630 (14)	0.18101 (11)	0.0326 (4)
H8	0.34297 (12)	0.54320 (14)	0.14513 (11)	0.0391 (4)*
C11	0.93758 (13)	0.13734 (13)	0.50271 (11)	0.0312 (3)
H15	1.00411 (13)	0.09494 (13)	0.54617 (11)	0.0375 (4)*
C17	0.47490 (12)	0.64074 (14)	0.18949 (11)	0.0324 (3)
H9	0.43534 (12)	0.71318 (14)	0.15915 (11)	0.0388 (4)*
C22	0.75254 (12)	0.20572 (14)	0.64487 (13)	0.0350 (4)
H19	0.76643 (12)	0.21641 (14)	0.57879 (13)	0.0420 (4)*
C4	0.50377 (12)	0.29945 (14)	0.50900 (11)	0.0334 (4)
H2	0.44448 (12)	0.24927 (14)	0.51640 (11)	0.0401 (4)*
C5	0.54552 (13)	0.37765 (15)	0.57355 (11)	0.0349 (4)
H3	0.51960 (13)	0.39096 (15)	0.63275 (11)	0.0419 (4)*
C21	0.69494 (12)	0.12407 (13)	0.65620 (12)	0.0325 (3)
C23	0.79294 (13)	0.27468 (15)	0.71934 (15)	0.0436 (4)
H20	0.83885 (13)	0.34095 (15)	0.71201 (15)	0.0523 (5)*
C26	0.67704 (15)	0.10818 (16)	0.73838 (15)	0.0457 (5)
H23	0.63097 (15)	0.04200 (16)	0.74559 (15)	0.0548 (6)*
C24	0.77546 (15)	0.26001 (17)	0.80238 (14)	0.0502 (5)
H21	0.80729 (15)	0.31448 (17)	0.86094 (14)	0.0602 (6)*
C25	0.71775 (18)	0.17648 (17)	0.81133 (15)	0.0532 (5)
H22	0.70427 (18)	0.16454 (17)	0.87747 (15)	0.0638 (7)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Br3	0.05464 (14)	0.03893 (12)	0.04945 (13)	−0.00369 (9)	0.00281 (10)	−0.00251 (9)
Fe1	0.02091 (10)	0.02203 (11)	0.01540 (10)	−0.00303 (8)	0.00480 (8)	−0.00121 (7)
S2	0.02838 (19)	0.0291 (2)	0.0366 (2)	−0.00644 (15)	0.01038 (17)	−0.01114 (16)
S1	0.0597 (3)	0.0357 (2)	0.0259 (2)	0.0119 (2)	0.0229 (2)	0.00512 (17)
N3	0.0228 (6)	0.0265 (6)	0.0161 (5)	−0.0027 (5)	0.0060 (5)	−0.0013 (5)
N5	0.0251 (6)	0.0218 (6)	0.0186 (6)	−0.0014 (5)	0.0064 (5)	0.0004 (5)
N4	0.0197 (6)	0.0212 (6)	0.0190 (6)	−0.0023 (5)	0.0032 (5)	0.0002 (4)
N1	0.0293 (6)	0.0277 (6)	0.0186 (6)	0.0002 (5)	0.0091 (5)	−0.0002 (5)
N6	0.0220 (6)	0.0272 (6)	0.0165 (5)	−0.0007 (5)	0.0028 (5)	−0.0015 (5)
N2	0.0282 (6)	0.0270 (7)	0.0226 (6)	−0.0075 (5)	0.0059 (5)	−0.0051 (5)
C7	0.0232 (7)	0.0258 (7)	0.0160 (6)	0.0016 (6)	0.0041 (5)	−0.0008 (5)
C19	0.0241 (7)	0.0238 (7)	0.0186 (6)	0.0004 (6)	0.0044 (6)	0.0010 (5)
C13	0.0229 (7)	0.0233 (7)	0.0209 (7)	0.0005 (6)	0.0058 (6)	0.0011 (5)
C14	0.0213 (7)	0.0235 (7)	0.0269 (7)	−0.0025 (6)	0.0046 (6)	0.0023 (6)
C8	0.0280 (7)	0.0268 (8)	0.0208 (7)	−0.0052 (6)	0.0053 (6)	−0.0044 (6)
C2	0.0217 (7)	0.0251 (7)	0.0203 (7)	−0.0027 (6)	0.0057 (5)	−0.0039 (6)
C18	0.0295 (8)	0.0280 (8)	0.0244 (7)	0.0035 (6)	0.0067 (6)	0.0041 (6)
C12	0.0263 (7)	0.0285 (8)	0.0247 (7)	0.0037 (6)	0.0043 (6)	0.0004 (6)
C1	0.0303 (7)	0.0240 (7)	0.0204 (7)	0.0028 (6)	0.0098 (6)	0.0024 (6)
C3	0.0262 (7)	0.0343 (8)	0.0246 (7)	−0.0064 (6)	0.0090 (6)	−0.0020 (6)
C20	0.0231 (7)	0.0223 (7)	0.0237 (7)	−0.0024 (6)	0.0051 (6)	0.0027 (5)
C9	0.0341 (8)	0.0214 (7)	0.0235 (7)	−0.0031 (6)	0.0100 (6)	0.0001 (6)
C6	0.0323 (8)	0.0356 (9)	0.0211 (7)	0.0017 (7)	0.0091 (6)	−0.0039 (6)
C10	0.0412 (9)	0.0243 (8)	0.0276 (8)	0.0039 (7)	0.0114 (7)	0.0027 (6)
C15	0.0221 (7)	0.0348 (9)	0.0231 (7)	−0.0005 (6)	0.0018 (6)	−0.0032 (6)
C16	0.0243 (8)	0.0420 (10)	0.0255 (8)	0.0042 (7)	0.0007 (6)	−0.0012 (7)
C11	0.0361 (9)	0.0289 (8)	0.0268 (8)	0.0079 (7)	0.0083 (7)	0.0043 (6)
C17	0.0304 (8)	0.0358 (9)	0.0274 (8)	0.0090 (7)	0.0053 (7)	0.0047 (7)
C22	0.0319 (8)	0.0373 (9)	0.0387 (9)	0.0017 (7)	0.0156 (7)	0.0086 (8)
C4	0.0299 (8)	0.0450 (9)	0.0284 (8)	−0.0048 (7)	0.0138 (7)	0.0013 (7)
C5	0.0350 (9)	0.0497 (10)	0.0240 (8)	0.0018 (8)	0.0151 (7)	−0.0013 (7)
C21	0.0293 (8)	0.0307 (8)	0.0375 (9)	0.0017 (7)	0.0113 (7)	0.0046 (7)
C23	0.0276 (8)	0.0370 (10)	0.0613 (13)	−0.0008 (7)	0.0088 (8)	0.0002 (9)
C26	0.0547 (11)	0.0397 (10)	0.0529 (12)	0.0051 (9)	0.0317 (10)	0.0125 (9)
C24	0.0477 (11)	0.0487 (12)	0.0418 (11)	0.0169 (9)	−0.0007 (9)	−0.0069 (9)
C25	0.0750 (15)	0.0516 (13)	0.0393 (11)	0.0203 (11)	0.0278 (11)	0.0095 (9)

Geometric parameters (Å, º)

Br3—C21	1.8929 (18)	C12—H16	1.1030
Fe1—N3	1.9661 (12)	C12—C11	1.394 (2)
Fe1—N5	1.9847 (12)	C3—H1	1.1030
Fe1—N4	1.9933 (12)	C3—C4	1.385 (2)
Fe1—N1	1.9716 (12)	C20—H11	1.1110
Fe1—N6	1.9721 (13)	C20—H12	1.1110
Fe1—N2	1.9386 (13)	C9—H13	1.1030
S2—C2	1.6359 (15)	C9—C10	1.391 (2)
S1—C1	1.6390 (15)	C6—H4	1.1030
N3—C7	1.3452 (18)	C6—C5	1.387 (2)
N3—C3	1.3491 (19)	C10—H14	1.1030
N5—C13	1.3505 (18)	C10—C11	1.391 (2)
N5—C9	1.3456 (19)	C15—H7	1.1030
N4—C14	1.4861 (18)	C15—C16	1.387 (2)
N4—C8	1.5002 (18)	C16—H8	1.1030
N4—C20	1.4905 (18)	C16—C17	1.397 (2)
N1—C1	1.1655 (19)	C11—H15	1.1030
N6—C19	1.3554 (19)	C17—H9	1.1030
N6—C15	1.3417 (19)	C22—H19	1.1030
N2—C2	1.1626 (19)	C22—C21	1.380 (2)
C7—C8	1.503 (2)	C22—C23	1.400 (3)
C7—C6	1.389 (2)	C4—H2	1.1030
C19—C18	1.386 (2)	C4—C5	1.389 (2)
C19—C20	1.502 (2)	C5—H3	1.1030
C13—C14	1.503 (2)	C21—C26	1.381 (3)
C13—C12	1.389 (2)	C23—H20	1.1030
C14—H18	1.1110	C23—C24	1.388 (3)
C14—H17	1.1110	C26—H23	1.1030
C8—H5	1.1110	C26—C25	1.380 (3)
C8—H6	1.1110	C24—H21	1.1030
C18—H10	1.1030	C24—C25	1.387 (3)
C18—C17	1.389 (2)	C25—H22	1.1030
N5—Fe1—N3	90.99 (5)	C11—C12—C13	118.70 (15)
N4—Fe1—N3	85.45 (5)	C11—C12—H16	120.65 (10)
N4—Fe1—N5	84.03 (5)	N1—C1—S1	179.18 (14)
N1—Fe1—N3	178.08 (5)	H1—C3—N3	118.83 (8)
N1—Fe1—N5	90.24 (5)	C4—C3—N3	122.33 (15)
N1—Fe1—N4	93.21 (5)	C4—C3—H1	118.83 (10)
N6—Fe1—N3	88.77 (5)	C19—C20—N4	107.93 (11)
N6—Fe1—N5	166.65 (5)	H11—C20—N4	110.12 (7)
N6—Fe1—N4	82.65 (5)	H11—C20—C19	110.12 (8)
N6—Fe1—N1	89.69 (5)	H12—C20—N4	110.12 (7)
N2—Fe1—N3	93.81 (5)	H12—C20—C19	110.12 (8)
N2—Fe1—N5	95.15 (5)	H12—C20—H11	108.4
N2—Fe1—N4	178.88 (5)	H13—C9—N5	118.90 (9)
N2—Fe1—N1	87.54 (5)	C10—C9—N5	122.19 (15)
N2—Fe1—N6	98.19 (5)	C10—C9—H13	118.90 (10)
C7—N3—Fe1	114.99 (10)	H4—C6—C7	120.42 (9)
C3—N3—Fe1	126.41 (10)	C5—C6—C7	119.17 (15)
C3—N3—C7	118.55 (13)	C5—C6—H4	120.42 (9)
C13—N5—Fe1	112.86 (10)	H14—C10—C9	120.51 (10)
C9—N5—Fe1	128.39 (11)	C11—C10—C9	118.97 (15)
C9—N5—C13	118.72 (13)	C11—C10—H14	120.51 (10)
C14—N4—Fe1	106.40 (9)	H7—C15—N6	118.81 (9)
C8—N4—Fe1	110.32 (9)	C16—C15—N6	122.37 (15)
C8—N4—C14	111.59 (11)	C16—C15—H7	118.81 (10)
C20—N4—Fe1	105.95 (8)	H8—C16—C15	120.58 (10)
C20—N4—C14	111.90 (11)	C17—C16—C15	118.83 (15)
C20—N4—C8	110.45 (11)	C17—C16—H8	120.58 (9)
C1—N1—Fe1	166.56 (13)	C10—C11—C12	119.02 (15)
C19—N6—Fe1	113.47 (10)	H15—C11—C12	120.49 (10)
C15—N6—Fe1	127.84 (11)	H15—C11—C10	120.49 (10)
C15—N6—C19	118.64 (13)	C16—C17—C18	118.99 (15)
C2—N2—Fe1	169.14 (12)	H9—C17—C18	120.50 (10)
C8—C7—N3	116.49 (12)	H9—C17—C16	120.50 (9)
C6—C7—N3	122.15 (14)	C21—C22—H19	120.83 (11)
C6—C7—C8	121.36 (13)	C23—C22—H19	120.83 (11)
C18—C19—N6	122.28 (14)	C23—C22—C21	118.35 (17)
C20—C19—N6	114.41 (12)	H2—C4—C3	120.50 (10)
C20—C19—C18	123.29 (13)	C5—C4—C3	119.00 (15)
C14—C13—N5	115.06 (13)	C5—C4—H2	120.50 (9)
C12—C13—N5	122.37 (14)	C4—C5—C6	118.80 (14)
C12—C13—C14	122.45 (13)	H3—C5—C6	120.60 (9)
C13—C14—N4	109.59 (11)	H3—C5—C4	120.60 (9)
H18—C14—N4	109.75 (7)	C22—C21—Br3	119.73 (14)
H18—C14—C13	109.75 (8)	C26—C21—Br3	118.16 (14)
H17—C14—N4	109.75 (8)	C26—C21—C22	122.11 (18)
H17—C14—C13	109.75 (8)	H20—C23—C22	119.86 (11)
H17—C14—H18	108.2	C24—C23—C22	120.29 (18)
C7—C8—N4	112.63 (12)	C24—C23—H20	119.86 (12)
H5—C8—N4	109.07 (7)	H23—C26—C21	120.55 (12)
H5—C8—C7	109.07 (8)	C25—C26—C21	118.89 (19)
H6—C8—N4	109.07 (8)	C25—C26—H23	120.55 (12)
H6—C8—C7	109.07 (8)	H21—C24—C23	120.17 (12)
H6—C8—H5	107.8	C25—C24—C23	119.66 (19)
N2—C2—S2	179.24 (14)	C25—C24—H21	120.17 (13)
H10—C18—C19	120.59 (9)	C24—C25—C26	120.70 (19)
C17—C18—C19	118.83 (15)	H22—C25—C26	119.65 (12)
C17—C18—H10	120.59 (10)	H22—C25—C24	119.65 (13)
H16—C12—C13	120.65 (9)
Br3—C21—C22—C23	178.90 (13)	C7—C8—N4—C20	117.87 (12)
Br3—C21—C26—C25	−179.23 (15)	C7—C6—C5—C4	0.29 (18)
Fe1—N3—C7—C8	−3.51 (11)	C19—N6—C15—C16	1.95 (15)
Fe1—N3—C7—C6	177.21 (10)	C19—C18—C17—C16	2.37 (17)
Fe1—N3—C3—C4	−177.08 (13)	C19—C20—N4—C14	156.89 (11)
Fe1—N5—C13—C14	−6.00 (10)	C19—C20—N4—C8	−78.14 (12)
Fe1—N5—C13—C12	177.94 (9)	C13—N5—C9—C10	−0.62 (15)
Fe1—N5—C9—C10	−178.67 (12)	C13—C14—N4—C8	83.51 (13)
Fe1—N4—C14—C13	−36.88 (9)	C13—C14—N4—C20	−152.16 (12)
Fe1—N4—C8—C7	1.07 (9)	C13—C12—C11—C10	−0.98 (17)
Fe1—N4—C20—C19	41.34 (9)	C14—C13—N5—C9	175.66 (12)
Fe1—N6—C19—C18	−178.49 (10)	C14—C13—C12—C11	−174.57 (15)
Fe1—N6—C19—C20	2.96 (10)	C8—C7—N3—C3	178.66 (13)
Fe1—N6—C15—C16	179.31 (13)	C8—C7—C6—C5	−179.01 (15)
N3—C7—C8—N4	1.55 (14)	C18—C19—N6—C15	−0.76 (17)
N3—C7—C6—C5	0.23 (17)	C18—C17—C16—C15	−1.26 (18)
N3—C3—C4—C5	0.05 (19)	C12—C13—N5—C9	−0.40 (17)
N5—C13—C14—N4	29.22 (13)	C12—C11—C10—C9	0.03 (18)
N5—C13—C12—C11	1.20 (16)	C3—N3—C7—C6	−0.61 (16)
N5—C9—C10—C11	0.80 (17)	C3—C4—C5—C6	−0.43 (19)
N4—C14—C13—C12	−154.72 (11)	C20—C19—N6—C15	−179.32 (12)
N4—C8—C7—C6	−179.17 (12)	C20—C19—C18—C17	177.03 (15)
N4—C20—C19—N6	−29.97 (13)	C22—C21—C26—C25	0.3 (2)
N4—C20—C19—C18	151.49 (11)	C22—C23—C24—C25	0.1 (2)
N6—C19—C18—C17	−1.40 (17)	C21—C22—C23—C24	0.42 (19)
N6—C15—C16—C17	−0.94 (18)	C21—C26—C25—C24	0.2 (2)
C7—N3—C3—C4	0.47 (16)	C23—C22—C21—C26	−0.6 (2)
C7—C8—N4—C14	−116.99 (13)	C23—C24—C25—C26	−0.4 (2)

Bis(thiocyanato-κN)[tris(pyridin-2-ylmethyl)amine-κ⁴N,N',N'',N''']iron(II) bromobenzene monosolvate (br_160K)

Crystal data

[Fe(NCS)2(C18H18N4)]·C6H5Br	F(000) = 1258.243
Mr = 619.39	Dx = 1.555 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
a = 14.3790 (4) Å	Cell parameters from 33365 reflections
b = 12.7888 (3) Å	θ = 2.0–31.3°
c = 15.2972 (4) Å	µ = 2.27 mm^−1
β = 109.891 (3)°	T = 160 K
V = 2645.19 (13) Å^3	, red
Z = 4	0.36 × 0.26 × 0.09 mm

Data collection

Rigaku XtaLAB Synergy-R diffractometer with a HyPix-Arc 100 detector	6560 independent reflections
Radiation source: micro-focus sealed X-ray tube, Mova (Mo) X-ray Source	5516 reflections with I ≥ 2σ(I)
Mirror monochromator	Rint = 0.027
Detector resolution: 10.0000 pixels mm^-1	θmax = 28.3°, θmin = 2.1°
ω scans	h = −19→19
Absorption correction: gaussian (CrysAlis PRO; Rigaku OD, 2025)	k = −17→17
Tmin = 0.407, Tmax = 1.000	l = −20→20
65622 measured reflections

Refinement

Refinement on F^2	43 constraints
Least-squares matrix: full	Primary atom site location: dual
R[F^2 > 2σ(F^2)] = 0.029	H-atom parameters constrained
wR(F^2) = 0.070	w = 1/[σ^2(Fo^2) + (0.0357P)^2 + 0.9106P] where P = (Fo^2 + 2Fc^2)/3
S = 1.05	(Δ/σ)max = 0.001
6560 reflections	Δρmax = 1.16 e Å^−3
335 parameters	Δρmin = −0.44 e Å^−3
0 restraints

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Fe1	0.339098 (15)	0.337553 (16)	0.680516 (14)	0.02082 (6)
Br3	0.36308 (4)	0.03036 (4)	0.44312 (4)	0.05500 (8)
S2	0.52335 (3)	0.04458 (3)	0.83197 (3)	0.03330 (10)
S1	0.25521 (4)	0.30064 (4)	0.95308 (3)	0.04047 (12)
N5	0.23019 (9)	0.24372 (10)	0.60815 (8)	0.0230 (3)
N3	0.38985 (9)	0.34494 (10)	0.57642 (8)	0.0230 (3)
N4	0.24690 (9)	0.45119 (9)	0.61449 (8)	0.0216 (2)
N1	0.28838 (10)	0.33531 (10)	0.78517 (9)	0.0263 (3)
N6	0.42511 (9)	0.45674 (10)	0.73851 (8)	0.0242 (3)
N2	0.42801 (10)	0.22558 (11)	0.74252 (9)	0.0281 (3)
C7	0.34890 (11)	0.41983 (12)	0.51342 (10)	0.0233 (3)
C19	0.37604 (11)	0.54874 (12)	0.72911 (10)	0.0240 (3)
C8	0.26704 (12)	0.48268 (13)	0.52825 (10)	0.0271 (3)
H5	0.19849 (12)	0.47256 (13)	0.46719 (10)	0.0326 (4)*
H6	0.28729 (12)	0.56685 (13)	0.53306 (10)	0.0326 (4)*
C2	0.46769 (11)	0.15073 (12)	0.78021 (10)	0.0237 (3)
C13	0.14421 (11)	0.29523 (12)	0.56729 (10)	0.0236 (3)
C14	0.14533 (11)	0.40884 (12)	0.59242 (11)	0.0257 (3)
H18	0.12095 (11)	0.41796 (12)	0.65356 (11)	0.0309 (4)*
H17	0.09328 (11)	0.45298 (12)	0.53339 (11)	0.0309 (4)*
C1	0.27449 (12)	0.32163 (12)	0.85513 (11)	0.0259 (3)
C12	0.05925 (12)	0.24483 (13)	0.51090 (11)	0.0289 (3)
H16	−0.00949 (12)	0.28922 (13)	0.47747 (11)	0.0347 (4)*
C20	0.26612 (11)	0.54014 (12)	0.68102 (11)	0.0252 (3)
H11	0.23670 (11)	0.61382 (12)	0.64325 (11)	0.0302 (4)*
H12	0.22895 (11)	0.52627 (12)	0.73285 (11)	0.0302 (4)*
C9	0.23313 (13)	0.14019 (12)	0.59386 (10)	0.0279 (3)
H13	0.30343 (13)	0.09812 (12)	0.62640 (10)	0.0335 (4)*
C18	0.42370 (12)	0.64195 (13)	0.76304 (11)	0.0299 (3)
H10	0.38188 (12)	0.71591 (13)	0.75275 (11)	0.0359 (4)*
C3	0.46208 (12)	0.28540 (13)	0.56489 (11)	0.0297 (3)
H1	0.49532 (12)	0.22330 (13)	0.61602 (11)	0.0357 (4)*
C15	0.52352 (12)	0.45647 (14)	0.78148 (11)	0.0299 (3)
H7	0.56408 (12)	0.38214 (14)	0.78724 (11)	0.0358 (4)*
C10	0.15088 (13)	0.08428 (13)	0.53960 (11)	0.0324 (4)
H14	0.15560 (13)	−0.00082 (13)	0.53018 (11)	0.0389 (4)*
C11	0.06244 (13)	0.13740 (13)	0.49735 (11)	0.0325 (4)
H15	−0.00405 (13)	0.09509 (13)	0.45384 (11)	0.0390 (4)*
C6	0.37943 (12)	0.43885 (14)	0.43789 (11)	0.0311 (3)
H4	0.34483 (12)	0.50152 (14)	0.38786 (11)	0.0373 (4)*
C16	0.57604 (13)	0.54632 (15)	0.81889 (11)	0.0348 (4)
H8	0.65674 (13)	0.54323 (15)	0.85489 (11)	0.0418 (4)*
C17	0.52491 (13)	0.64075 (14)	0.81017 (12)	0.0346 (4)
H9	0.56439 (13)	0.71326 (14)	0.84031 (12)	0.0415 (4)*
C4	0.49619 (13)	0.29931 (15)	0.49111 (12)	0.0346 (4)
H2	0.55553 (13)	0.24924 (15)	0.48371 (12)	0.0416 (4)*
C22	0.24757 (13)	0.20551 (15)	0.35530 (13)	0.0379 (4)
H19	0.23374 (13)	0.21619 (15)	0.42137 (13)	0.0454 (5)*
C21	0.30506 (13)	0.12389 (14)	0.34363 (13)	0.0340 (4)
C5	0.45413 (13)	0.37769 (15)	0.42651 (12)	0.0367 (4)
H3	0.47985 (13)	0.39091 (15)	0.36720 (12)	0.0441 (5)*
C23	0.20731 (13)	0.27439 (16)	0.28074 (16)	0.0464 (5)
H20	0.16137 (13)	0.34066 (16)	0.28798 (16)	0.0557 (6)*
C26	0.32286 (16)	0.10839 (16)	0.26161 (15)	0.0472 (5)
H23	0.36901 (16)	0.04232 (16)	0.25437 (15)	0.0567 (6)*
C24	0.22487 (16)	0.25977 (18)	0.19793 (15)	0.0522 (5)
H21	0.19318 (16)	0.31437 (18)	0.13953 (15)	0.0627 (7)*
C25	0.28227 (19)	0.17645 (18)	0.18873 (16)	0.0563 (6)
H22	0.29563 (19)	0.16445 (18)	0.12258 (16)	0.0675 (7)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Fe1	0.02195 (10)	0.02334 (11)	0.01606 (10)	0.00320 (8)	0.00502 (8)	0.00117 (8)
Br3	0.05854 (15)	0.04131 (12)	0.05273 (14)	0.00379 (9)	0.00278 (11)	0.00277 (9)
S2	0.0298 (2)	0.0310 (2)	0.0383 (2)	0.00658 (16)	0.01071 (18)	0.01163 (17)
S1	0.0633 (3)	0.0376 (2)	0.0272 (2)	−0.0128 (2)	0.0241 (2)	−0.00548 (17)
N5	0.0264 (6)	0.0229 (6)	0.0194 (6)	0.0011 (5)	0.0071 (5)	0.0000 (5)
N3	0.0234 (6)	0.0283 (6)	0.0169 (6)	0.0024 (5)	0.0062 (5)	0.0014 (5)
N4	0.0215 (6)	0.0215 (6)	0.0194 (6)	0.0028 (5)	0.0038 (5)	−0.0001 (5)
N1	0.0307 (7)	0.0294 (7)	0.0197 (6)	0.0004 (5)	0.0097 (5)	−0.0002 (5)
N6	0.0228 (6)	0.0284 (7)	0.0181 (6)	0.0011 (5)	0.0028 (5)	0.0017 (5)
N2	0.0301 (7)	0.0290 (7)	0.0228 (6)	0.0078 (6)	0.0057 (5)	0.0059 (5)
C7	0.0244 (7)	0.0265 (7)	0.0173 (7)	−0.0007 (6)	0.0049 (6)	0.0011 (6)
C19	0.0251 (7)	0.0256 (7)	0.0188 (7)	0.0001 (6)	0.0041 (6)	−0.0013 (5)
C8	0.0292 (8)	0.0292 (8)	0.0209 (7)	0.0060 (6)	0.0059 (6)	0.0052 (6)
C2	0.0231 (7)	0.0270 (8)	0.0197 (7)	0.0031 (6)	0.0055 (6)	0.0042 (6)
C13	0.0235 (7)	0.0246 (7)	0.0216 (7)	−0.0003 (6)	0.0060 (6)	−0.0010 (6)
C14	0.0225 (7)	0.0246 (7)	0.0273 (8)	0.0032 (6)	0.0048 (6)	−0.0016 (6)
C1	0.0331 (8)	0.0239 (7)	0.0215 (7)	−0.0031 (6)	0.0104 (6)	−0.0023 (6)
C12	0.0273 (8)	0.0303 (8)	0.0257 (7)	−0.0047 (6)	0.0044 (6)	−0.0011 (6)
C20	0.0247 (7)	0.0233 (7)	0.0253 (7)	0.0022 (6)	0.0057 (6)	−0.0031 (6)
C9	0.0366 (9)	0.0235 (7)	0.0237 (7)	0.0026 (6)	0.0104 (7)	−0.0001 (6)
C18	0.0317 (8)	0.0297 (8)	0.0264 (8)	−0.0040 (7)	0.0075 (7)	−0.0052 (6)
C3	0.0278 (8)	0.0362 (9)	0.0257 (8)	0.0069 (7)	0.0098 (6)	0.0022 (7)
C15	0.0230 (7)	0.0382 (9)	0.0237 (7)	0.0012 (7)	0.0019 (6)	0.0036 (6)
C10	0.0436 (10)	0.0249 (8)	0.0283 (8)	−0.0041 (7)	0.0115 (7)	−0.0031 (6)
C11	0.0370 (9)	0.0308 (9)	0.0272 (8)	−0.0083 (7)	0.0077 (7)	−0.0036 (6)
C6	0.0344 (8)	0.0376 (9)	0.0218 (7)	−0.0013 (7)	0.0101 (7)	0.0050 (6)
C16	0.0258 (8)	0.0461 (10)	0.0261 (8)	−0.0052 (7)	0.0004 (6)	0.0008 (7)
C17	0.0326 (9)	0.0378 (9)	0.0288 (8)	−0.0089 (7)	0.0045 (7)	−0.0056 (7)
C4	0.0293 (8)	0.0484 (10)	0.0295 (8)	0.0042 (7)	0.0143 (7)	−0.0026 (8)
C22	0.0346 (9)	0.0399 (10)	0.0426 (10)	−0.0020 (8)	0.0177 (8)	−0.0091 (8)
C21	0.0313 (8)	0.0317 (8)	0.0391 (9)	−0.0015 (7)	0.0123 (7)	−0.0053 (7)
C5	0.0365 (9)	0.0519 (11)	0.0263 (8)	−0.0017 (8)	0.0166 (7)	0.0017 (7)
C23	0.0277 (9)	0.0397 (10)	0.0668 (14)	0.0007 (8)	0.0096 (9)	−0.0015 (10)
C26	0.0569 (12)	0.0410 (11)	0.0542 (12)	−0.0050 (9)	0.0324 (10)	−0.0136 (9)
C24	0.0501 (12)	0.0522 (13)	0.0415 (11)	−0.0186 (10)	−0.0011 (9)	0.0059 (9)
C25	0.0796 (16)	0.0533 (13)	0.0431 (12)	−0.0216 (12)	0.0303 (11)	−0.0096 (10)

Geometric parameters (Å, º)

Fe1—N5	1.9844 (13)	C20—H11	1.1110
Fe1—N3	1.9666 (12)	C20—H12	1.1110
Fe1—N4	1.9946 (12)	C9—H13	1.1030
Fe1—N1	1.9722 (13)	C9—C10	1.390 (2)
Fe1—N6	1.9732 (13)	C18—H10	1.1030
Fe1—N2	1.9390 (13)	C18—C17	1.387 (2)
Br3—C21	1.8918 (19)	C3—H1	1.1030
S2—C2	1.6369 (15)	C3—C4	1.387 (2)
S1—C1	1.6361 (16)	C15—H7	1.1030
N5—C13	1.3517 (19)	C15—C16	1.387 (2)
N5—C9	1.3449 (19)	C10—H14	1.1030
N3—C7	1.3441 (19)	C10—C11	1.392 (2)
N3—C3	1.347 (2)	C11—H15	1.1030
N4—C8	1.4988 (19)	C6—H4	1.1030
N4—C14	1.4848 (18)	C6—C5	1.387 (2)
N4—C20	1.4882 (18)	C16—H8	1.1030
N1—C1	1.167 (2)	C16—C17	1.396 (3)
N6—C19	1.3541 (19)	C17—H9	1.1030
N6—C15	1.342 (2)	C4—H2	1.1030
N2—C2	1.162 (2)	C4—C5	1.393 (3)
C7—C8	1.505 (2)	C22—H19	1.1030
C7—C6	1.390 (2)	C22—C21	1.380 (2)
C19—C20	1.503 (2)	C22—C23	1.401 (3)
C19—C18	1.385 (2)	C21—C26	1.377 (3)
C8—H5	1.1110	C5—H3	1.1030
C8—H6	1.1110	C23—H20	1.1030
C13—C14	1.502 (2)	C23—C24	1.386 (3)
C13—C12	1.391 (2)	C26—H23	1.1030
C14—H18	1.1110	C26—C25	1.378 (3)
C14—H17	1.1110	C24—H21	1.1030
C12—H16	1.1030	C24—C25	1.384 (3)
C12—C11	1.393 (2)	C25—H22	1.1030
N3—Fe1—N5	90.99 (5)	C19—C20—N4	108.08 (12)
N4—Fe1—N5	84.02 (5)	H11—C20—N4	110.09 (8)
N4—Fe1—N3	85.46 (5)	H11—C20—C19	110.09 (8)
N1—Fe1—N5	90.25 (5)	H12—C20—N4	110.09 (8)
N1—Fe1—N3	178.08 (5)	H12—C20—C19	110.09 (8)
N1—Fe1—N4	93.21 (5)	H12—C20—H11	108.4
N6—Fe1—N5	166.62 (5)	H13—C9—N5	118.79 (9)
N6—Fe1—N3	88.76 (5)	C10—C9—N5	122.43 (15)
N6—Fe1—N4	82.63 (5)	C10—C9—H13	118.79 (10)
N6—Fe1—N1	89.69 (5)	H10—C18—C19	120.56 (9)
N2—Fe1—N5	95.17 (6)	C17—C18—C19	118.89 (16)
N2—Fe1—N3	93.84 (5)	C17—C18—H10	120.56 (10)
N2—Fe1—N4	178.91 (5)	H1—C3—N3	118.79 (9)
N2—Fe1—N1	87.51 (5)	C4—C3—N3	122.42 (15)
N2—Fe1—N6	98.19 (6)	C4—C3—H1	118.79 (10)
C13—N5—Fe1	112.78 (10)	H7—C15—N6	118.82 (9)
C9—N5—Fe1	128.57 (11)	C16—C15—N6	122.36 (16)
C9—N5—C13	118.61 (14)	C16—C15—H7	118.82 (10)
C7—N3—Fe1	114.97 (10)	H14—C10—C9	120.53 (10)
C3—N3—Fe1	126.44 (10)	C11—C10—C9	118.93 (16)
C3—N3—C7	118.56 (13)	C11—C10—H14	120.53 (10)
C8—N4—Fe1	110.32 (9)	C10—C11—C12	118.92 (15)
C14—N4—Fe1	106.39 (9)	H15—C11—C12	120.54 (10)
C14—N4—C8	111.56 (12)	H15—C11—C10	120.54 (10)
C20—N4—Fe1	105.89 (9)	H4—C6—C7	120.56 (10)
C20—N4—C8	110.49 (12)	C5—C6—C7	118.87 (15)
C20—N4—C14	111.95 (11)	C5—C6—H4	120.56 (10)
C1—N1—Fe1	166.58 (13)	H8—C16—C15	120.60 (10)
C19—N6—Fe1	113.53 (10)	C17—C16—C15	118.81 (15)
C15—N6—Fe1	127.83 (11)	C17—C16—H8	120.60 (10)
C15—N6—C19	118.60 (14)	C16—C17—C18	118.98 (16)
C2—N2—Fe1	169.05 (13)	H9—C17—C18	120.51 (10)
C8—C7—N3	116.53 (13)	H9—C17—C16	120.51 (10)
C6—C7—N3	122.38 (14)	H2—C4—C3	120.62 (10)
C6—C7—C8	121.08 (14)	C5—C4—C3	118.77 (16)
C20—C19—N6	114.30 (13)	C5—C4—H2	120.62 (10)
C18—C19—N6	122.32 (14)	C21—C22—H19	120.98 (11)
C18—C19—C20	123.38 (14)	C23—C22—H19	120.98 (12)
C7—C8—N4	112.61 (12)	C23—C22—C21	118.04 (18)
H5—C8—N4	109.07 (8)	C22—C21—Br3	119.59 (14)
H5—C8—C7	109.07 (8)	C26—C21—Br3	118.29 (15)
H6—C8—N4	109.07 (8)	C26—C21—C22	122.11 (18)
H6—C8—C7	109.07 (8)	C4—C5—C6	118.99 (15)
H6—C8—H5	107.8	H3—C5—C6	120.50 (10)
N2—C2—S2	179.25 (14)	H3—C5—C4	120.50 (10)
C14—C13—N5	115.13 (13)	H20—C23—C22	119.80 (12)
C12—C13—N5	122.22 (14)	C24—C23—C22	120.39 (19)
C12—C13—C14	122.53 (14)	C24—C23—H20	119.80 (13)
C13—C14—N4	109.58 (12)	H23—C26—C21	120.42 (12)
H18—C14—N4	109.75 (8)	C25—C26—C21	119.2 (2)
H18—C14—C13	109.75 (8)	C25—C26—H23	120.42 (13)
H17—C14—N4	109.75 (8)	H21—C24—C23	120.09 (13)
H17—C14—C13	109.75 (8)	C25—C24—C23	119.8 (2)
H17—C14—H18	108.2	C25—C24—H21	120.09 (13)
N1—C1—S1	179.18 (14)	C24—C25—C26	120.5 (2)
H16—C12—C13	120.56 (9)	H22—C25—C26	119.76 (13)
C11—C12—C13	118.88 (15)	H22—C25—C24	119.76 (13)
C11—C12—H16	120.56 (10)
Fe1—N5—C13—C14	−6.05 (11)	C7—C8—N4—C20	117.85 (13)
Fe1—N5—C13—C12	177.94 (10)	C7—C6—C5—C4	−0.06 (19)
Fe1—N5—C9—C10	−178.65 (13)	C19—N6—C15—C16	1.98 (16)
Fe1—N3—C7—C8	−3.30 (11)	C19—C20—N4—C8	−78.12 (13)
Fe1—N3—C7—C6	177.00 (11)	C19—C20—N4—C14	156.88 (12)
Fe1—N3—C3—C4	−177.06 (13)	C19—C18—C17—C16	2.35 (18)
Fe1—N4—C8—C7	1.10 (10)	C8—N4—C14—C13	83.44 (12)
Fe1—N4—C14—C13	−36.92 (9)	C8—C7—N3—C3	178.73 (14)
Fe1—N4—C20—C19	41.34 (9)	C8—C7—C6—C5	−179.00 (16)
Fe1—N6—C19—C20	2.95 (11)	C13—N5—C9—C10	−0.75 (16)
Fe1—N6—C19—C18	−178.38 (10)	C13—C14—N4—C20	−152.16 (12)
Fe1—N6—C15—C16	179.33 (13)	C13—C12—C11—C10	−0.90 (17)
Br3—C21—C22—C23	178.82 (14)	C14—C13—N5—C9	175.74 (13)
Br3—C21—C26—C25	−179.19 (16)	C14—C13—C12—C11	−174.61 (15)
N5—C13—C14—N4	29.30 (13)	C12—C13—N5—C9	−0.28 (17)
N5—C13—C12—C11	1.10 (17)	C12—C11—C10—C9	−0.06 (18)
N5—C9—C10—C11	0.92 (18)	C20—C19—N6—C15	−179.33 (12)
N3—C7—C8—N4	1.40 (14)	C20—C19—C18—C17	177.04 (15)
N3—C7—C6—C5	0.68 (18)	C18—C19—N6—C15	−0.66 (18)
N3—C3—C4—C5	−0.1 (2)	C18—C17—C16—C15	−1.12 (19)
N4—C8—C7—C6	−178.90 (13)	C3—N3—C7—C6	−0.97 (17)
N4—C14—C13—C12	−154.70 (12)	C3—C4—C5—C6	−0.2 (2)
N4—C20—C19—N6	−30.00 (14)	C22—C21—C26—C25	0.1 (2)
N4—C20—C19—C18	151.34 (12)	C22—C23—C24—C25	0.2 (2)
N6—C19—C18—C17	−1.51 (17)	C21—C22—C23—C24	0.3 (2)
N6—C15—C16—C17	−1.10 (18)	C21—C26—C25—C24	0.4 (2)
C7—N3—C3—C4	0.66 (16)	C23—C22—C21—C26	−0.5 (2)
C7—C8—N4—C14	−116.93 (13)	C23—C24—C25—C26	−0.6 (2)

Bis(thiocyanato-κN)[tris(pyridin-2-ylmethyl)amine-κ⁴N,N',N'',N''']iron(II) bromobenzene monosolvate (br_175K)

Crystal data

[Fe(NCS)2(C18H18N4)]·C6H5Br	F(000) = 1258.243
Mr = 619.39	Dx = 1.551 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
a = 14.4045 (4) Å	Cell parameters from 31680 reflections
b = 12.7878 (3) Å	θ = 2.0–30.2°
c = 15.3126 (4) Å	µ = 2.26 mm^−1
β = 109.906 (3)°	T = 175 K
V = 2652.09 (13) Å^3	Block, red
Z = 4	0.36 × 0.26 × 0.09 mm

Data collection

Rigaku XtaLAB Synergy-R diffractometer with a HyPix-Arc 100 detector	6581 independent reflections
Radiation source: micro-focus sealed X-ray tube, Mova (Mo) X-ray Source	5419 reflections with I ≥ 2σ(I)
Mirror monochromator	Rint = 0.028
Detector resolution: 10.0000 pixels mm^-1	θmax = 28.3°, θmin = 2.1°
ω scans	h = −19→19
Absorption correction: gaussian (CrysAlis PRO; Rigaku OD, 2025)	k = −17→17
Tmin = 0.359, Tmax = 1.000	l = −20→20
65372 measured reflections

Refinement

Refinement on F^2	43 constraints
Least-squares matrix: full	Primary atom site location: dual
R[F^2 > 2σ(F^2)] = 0.031	H-atom parameters constrained
wR(F^2) = 0.075	w = 1/[σ^2(Fo^2) + (0.0374P)^2 + 1.0843P] where P = (Fo^2 + 2Fc^2)/3
S = 1.04	(Δ/σ)max = 0.001
6581 reflections	Δρmax = 1.04 e Å^−3
335 parameters	Δρmin = −0.55 e Å^−3
0 restraints

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Fe1	0.660795 (16)	0.337245 (18)	0.319227 (15)	0.02315 (6)
Br3	0.63688 (4)	0.03017 (4)	0.55732 (4)	0.06116 (9)
S2	0.47652 (3)	0.04447 (4)	0.16794 (3)	0.03678 (11)
S1	0.74467 (5)	0.30069 (4)	0.04691 (3)	0.04497 (13)
N5	0.76986 (10)	0.24359 (10)	0.39172 (9)	0.0250 (3)
N3	0.61040 (10)	0.34470 (11)	0.42358 (9)	0.0256 (3)
N4	0.75288 (9)	0.45116 (10)	0.38541 (9)	0.0237 (3)
N6	0.57475 (10)	0.45669 (11)	0.26131 (9)	0.0261 (3)
N1	0.71138 (10)	0.33523 (11)	0.21455 (9)	0.0288 (3)
N2	0.57217 (11)	0.22531 (12)	0.25753 (10)	0.0312 (3)
C7	0.65112 (12)	0.41965 (13)	0.48644 (10)	0.0258 (3)
C19	0.62396 (12)	0.54877 (13)	0.27106 (11)	0.0265 (3)
C2	0.53224 (12)	0.15052 (13)	0.21984 (11)	0.0267 (3)
C13	0.85555 (12)	0.29512 (13)	0.43225 (11)	0.0261 (3)
C8	0.73280 (13)	0.48221 (14)	0.47146 (11)	0.0303 (4)
H5	0.80128 (13)	0.47187 (14)	0.53239 (11)	0.0364 (4)*
H6	0.71278 (13)	0.56643 (14)	0.46688 (11)	0.0364 (4)*
C1	0.72534 (13)	0.32160 (13)	0.14475 (11)	0.0285 (3)
C12	0.94060 (13)	0.24505 (14)	0.48882 (12)	0.0313 (4)
H16	1.00913 (13)	0.28960 (14)	0.52222 (12)	0.0375 (4)*
C20	0.73349 (12)	0.54008 (13)	0.31884 (11)	0.0273 (3)
H11	0.76300 (12)	0.61378 (13)	0.35649 (11)	0.0328 (4)*
H12	0.77042 (12)	0.52612 (13)	0.26694 (11)	0.0328 (4)*
C18	0.57616 (13)	0.64188 (14)	0.23726 (12)	0.0324 (4)
H10	0.61779 (13)	0.71594 (14)	0.24774 (12)	0.0389 (4)*
C14	0.85438 (12)	0.40882 (13)	0.40727 (12)	0.0283 (3)
H18	0.87857 (12)	0.41807 (13)	0.34612 (12)	0.0340 (4)*
H17	0.90643 (12)	0.45289 (13)	0.46626 (12)	0.0340 (4)*
C3	0.53795 (13)	0.28536 (15)	0.43493 (12)	0.0319 (4)
H1	0.50442 (13)	0.22356 (15)	0.38364 (12)	0.0383 (4)*
C15	0.47676 (13)	0.45639 (15)	0.21846 (12)	0.0326 (4)
H7	0.43628 (13)	0.38201 (15)	0.21242 (12)	0.0391 (4)*
C9	0.76727 (14)	0.13998 (13)	0.40607 (11)	0.0307 (4)
H13	0.69723 (14)	0.09768 (13)	0.37347 (11)	0.0369 (4)*
C6	0.62068 (13)	0.43847 (15)	0.56167 (12)	0.0341 (4)
H4	0.65531 (13)	0.50109 (15)	0.61169 (12)	0.0409 (5)*
C10	0.84941 (15)	0.08430 (14)	0.46036 (12)	0.0359 (4)
H14	0.84488 (15)	−0.00080 (14)	0.46997 (12)	0.0431 (5)*
C11	0.93742 (14)	0.13766 (15)	0.50238 (12)	0.0360 (4)
H15	1.00386 (14)	0.09548 (15)	0.54590 (12)	0.0432 (5)*
C16	0.42436 (14)	0.54641 (16)	0.18136 (13)	0.0385 (4)
H8	0.34375 (14)	0.54337 (16)	0.14559 (13)	0.0462 (5)*
C17	0.47517 (14)	0.64067 (16)	0.19002 (13)	0.0379 (4)
H9	0.43574 (14)	0.71314 (16)	0.15981 (13)	0.0455 (5)*
C4	0.50414 (14)	0.29922 (16)	0.50864 (13)	0.0383 (4)
H2	0.44497 (14)	0.24906 (16)	0.51604 (13)	0.0460 (5)*
C22	0.75250 (14)	0.20504 (16)	0.64493 (15)	0.0409 (4)
H19	0.76640 (14)	0.21540 (16)	0.57894 (15)	0.0491 (5)*
C21	0.69505 (14)	0.12371 (15)	0.65642 (14)	0.0365 (4)
C5	0.54596 (14)	0.37736 (17)	0.57318 (13)	0.0403 (4)
H3	0.52029 (14)	0.39058 (17)	0.63241 (13)	0.0483 (5)*
C23	0.79278 (15)	0.27416 (18)	0.71899 (18)	0.0511 (5)
H20	0.83865 (15)	0.34035 (18)	0.71160 (18)	0.0613 (7)*
C26	0.67720 (18)	0.10843 (18)	0.73826 (17)	0.0518 (6)
H23	0.63101 (18)	0.04247 (18)	0.74551 (17)	0.0622 (7)*
C24	0.77506 (18)	0.2595 (2)	0.80189 (17)	0.0584 (6)
H21	0.80670 (18)	0.3141 (2)	0.86028 (17)	0.0701 (8)*
C25	0.7177 (2)	0.1765 (2)	0.81094 (17)	0.0622 (7)
H22	0.7043 (2)	0.1646 (2)	0.87698 (17)	0.0747 (8)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Fe1	0.02446 (11)	0.02570 (12)	0.01825 (11)	−0.00335 (9)	0.00590 (9)	−0.00100 (8)
Br3	0.06567 (17)	0.04492 (14)	0.05866 (16)	−0.00401 (11)	0.00271 (13)	−0.00310 (11)
S2	0.0324 (2)	0.0346 (2)	0.0425 (3)	−0.00691 (18)	0.0117 (2)	−0.01260 (19)
S1	0.0703 (4)	0.0414 (3)	0.0306 (2)	0.0141 (2)	0.0268 (2)	0.0063 (2)
N5	0.0283 (7)	0.0249 (7)	0.0210 (6)	−0.0021 (5)	0.0074 (5)	0.0001 (5)
N3	0.0259 (6)	0.0312 (7)	0.0190 (6)	−0.0024 (6)	0.0067 (5)	−0.0012 (5)
N4	0.0230 (6)	0.0238 (7)	0.0211 (6)	−0.0038 (5)	0.0034 (5)	−0.0001 (5)
N6	0.0254 (7)	0.0307 (7)	0.0189 (6)	−0.0005 (6)	0.0032 (5)	−0.0019 (5)
N1	0.0339 (7)	0.0318 (7)	0.0216 (7)	0.0001 (6)	0.0108 (6)	0.0007 (6)
N2	0.0328 (7)	0.0325 (8)	0.0253 (7)	−0.0086 (6)	0.0060 (6)	−0.0069 (6)
C7	0.0272 (8)	0.0295 (8)	0.0189 (7)	0.0012 (6)	0.0055 (6)	−0.0017 (6)
C19	0.0280 (8)	0.0282 (8)	0.0208 (7)	0.0003 (6)	0.0052 (6)	0.0020 (6)
C2	0.0257 (7)	0.0307 (9)	0.0225 (7)	−0.0024 (7)	0.0066 (6)	−0.0028 (6)
C13	0.0265 (8)	0.0266 (8)	0.0237 (7)	0.0004 (6)	0.0066 (6)	0.0019 (6)
C8	0.0324 (9)	0.0328 (9)	0.0233 (8)	−0.0060 (7)	0.0063 (7)	−0.0054 (7)
C1	0.0358 (9)	0.0265 (8)	0.0241 (8)	0.0032 (7)	0.0114 (7)	0.0033 (6)
C12	0.0296 (8)	0.0323 (9)	0.0281 (8)	0.0051 (7)	0.0050 (7)	0.0012 (7)
C20	0.0267 (8)	0.0246 (8)	0.0275 (8)	−0.0024 (6)	0.0053 (7)	0.0033 (6)
C18	0.0343 (9)	0.0322 (9)	0.0283 (8)	0.0037 (7)	0.0076 (7)	0.0052 (7)
C14	0.0240 (7)	0.0276 (8)	0.0306 (8)	−0.0023 (6)	0.0057 (7)	0.0027 (7)
C3	0.0297 (8)	0.0392 (10)	0.0276 (8)	−0.0072 (7)	0.0107 (7)	−0.0019 (7)
C15	0.0250 (8)	0.0412 (10)	0.0263 (8)	−0.0016 (7)	0.0020 (7)	−0.0048 (7)
C9	0.0415 (10)	0.0251 (8)	0.0262 (8)	−0.0023 (7)	0.0124 (7)	0.0004 (6)
C6	0.0375 (9)	0.0422 (10)	0.0229 (8)	0.0014 (8)	0.0107 (7)	−0.0044 (7)
C10	0.0497 (11)	0.0262 (9)	0.0316 (9)	0.0039 (8)	0.0134 (8)	0.0033 (7)
C11	0.0410 (10)	0.0338 (9)	0.0304 (9)	0.0087 (8)	0.0085 (8)	0.0049 (7)
C16	0.0285 (9)	0.0509 (12)	0.0293 (9)	0.0057 (8)	0.0010 (7)	−0.0000 (8)
C17	0.0354 (10)	0.0427 (11)	0.0312 (9)	0.0108 (8)	0.0055 (8)	0.0062 (8)
C4	0.0331 (9)	0.0523 (11)	0.0332 (9)	−0.0059 (8)	0.0161 (8)	0.0019 (8)
C22	0.0378 (10)	0.0428 (11)	0.0460 (11)	0.0019 (8)	0.0191 (9)	0.0101 (9)
C21	0.0337 (9)	0.0345 (9)	0.0417 (10)	0.0019 (7)	0.0132 (8)	0.0063 (8)
C5	0.0410 (10)	0.0567 (12)	0.0283 (9)	0.0025 (9)	0.0185 (8)	−0.0015 (8)
C23	0.0313 (10)	0.0431 (12)	0.0732 (16)	−0.0009 (9)	0.0103 (10)	0.0014 (11)
C26	0.0626 (14)	0.0455 (12)	0.0591 (14)	0.0050 (11)	0.0358 (12)	0.0143 (11)
C24	0.0568 (14)	0.0569 (15)	0.0471 (13)	0.0206 (12)	−0.0009 (11)	−0.0081 (11)
C25	0.0880 (19)	0.0595 (15)	0.0466 (13)	0.0236 (14)	0.0326 (13)	0.0097 (11)

Geometric parameters (Å, º)

Fe1—N5	1.9867 (14)	C18—H10	1.1030
Fe1—N3	1.9696 (13)	C18—C17	1.387 (3)
Fe1—N4	1.9982 (13)	C14—H18	1.1110
Fe1—N6	1.9767 (14)	C14—H17	1.1110
Fe1—N1	1.9739 (14)	C3—H1	1.1030
Fe1—N2	1.9365 (14)	C3—C4	1.384 (2)
Br3—C21	1.889 (2)	C15—H7	1.1030
S2—C2	1.6372 (17)	C15—C16	1.388 (3)
S1—C1	1.6363 (17)	C9—H13	1.1030
N5—C13	1.350 (2)	C9—C10	1.389 (3)
N5—C9	1.346 (2)	C6—H4	1.1030
N3—C7	1.343 (2)	C6—C5	1.389 (3)
N3—C3	1.349 (2)	C10—H14	1.1030
N4—C8	1.496 (2)	C10—C11	1.390 (3)
N4—C20	1.489 (2)	C11—H15	1.1030
N4—C14	1.487 (2)	C16—H8	1.1030
N6—C19	1.356 (2)	C16—C17	1.393 (3)
N6—C15	1.339 (2)	C17—H9	1.1030
N1—C1	1.166 (2)	C4—H2	1.1030
N2—C2	1.163 (2)	C4—C5	1.390 (3)
C7—C8	1.504 (2)	C22—H19	1.1030
C7—C6	1.386 (2)	C22—C21	1.377 (3)
C19—C20	1.500 (2)	C22—C23	1.399 (3)
C19—C18	1.385 (2)	C21—C26	1.376 (3)
C13—C12	1.392 (2)	C5—H3	1.1030
C13—C14	1.502 (2)	C23—H20	1.1030
C8—H5	1.1110	C23—C24	1.390 (3)
C8—H6	1.1110	C26—H23	1.1030
C12—H16	1.1030	C26—C25	1.376 (4)
C12—C11	1.392 (3)	C24—H21	1.1030
C20—H11	1.1110	C24—C25	1.381 (4)
C20—H12	1.1110	C25—H22	1.1030
N3—Fe1—N5	90.90 (5)	H10—C18—C19	120.49 (10)
N4—Fe1—N5	83.91 (5)	C17—C18—C19	119.02 (17)
N4—Fe1—N3	85.27 (5)	C17—C18—H10	120.49 (11)
N6—Fe1—N5	166.47 (6)	C13—C14—N4	109.56 (13)
N6—Fe1—N3	88.77 (5)	H18—C14—N4	109.76 (8)
N6—Fe1—N4	82.58 (5)	H18—C14—C13	109.76 (9)
N1—Fe1—N5	90.32 (6)	H17—C14—N4	109.76 (8)
N1—Fe1—N3	177.97 (6)	H17—C14—C13	109.76 (9)
N1—Fe1—N4	93.24 (6)	H17—C14—H18	108.2
N1—Fe1—N6	89.67 (6)	H1—C3—N3	118.81 (9)
N2—Fe1—N5	95.25 (6)	C4—C3—N3	122.38 (17)
N2—Fe1—N3	93.89 (6)	C4—C3—H1	118.81 (11)
N2—Fe1—N4	178.80 (6)	H7—C15—N6	118.86 (10)
N2—Fe1—N6	98.27 (6)	C16—C15—N6	122.28 (17)
N2—Fe1—N1	87.62 (6)	C16—C15—H7	118.86 (11)
C13—N5—Fe1	112.83 (11)	H13—C9—N5	118.75 (10)
C9—N5—Fe1	128.62 (12)	C10—C9—N5	122.50 (17)
C9—N5—C13	118.53 (15)	C10—C9—H13	118.75 (11)
C7—N3—Fe1	115.10 (11)	H4—C6—C7	120.47 (11)
C3—N3—Fe1	126.33 (11)	C5—C6—C7	119.06 (17)
C3—N3—C7	118.52 (14)	C5—C6—H4	120.47 (11)
C8—N4—Fe1	110.26 (10)	H14—C10—C9	120.58 (11)
C20—N4—Fe1	105.79 (9)	C11—C10—C9	118.84 (17)
C20—N4—C8	110.67 (13)	C11—C10—H14	120.58 (11)
C14—N4—Fe1	106.31 (10)	C10—C11—C12	119.11 (17)
C14—N4—C8	111.63 (13)	H15—C11—C12	120.44 (11)
C14—N4—C20	111.91 (12)	H15—C11—C10	120.44 (11)
C19—N6—Fe1	113.39 (11)	H8—C16—C15	120.53 (11)
C15—N6—Fe1	127.82 (12)	C17—C16—C15	118.94 (17)
C15—N6—C19	118.74 (15)	C17—C16—H8	120.53 (11)
C1—N1—Fe1	166.63 (14)	C16—C17—C18	118.90 (17)
C2—N2—Fe1	169.26 (14)	H9—C17—C18	120.55 (11)
C8—C7—N3	116.34 (14)	H9—C17—C16	120.55 (11)
C6—C7—N3	122.34 (16)	H2—C4—C3	120.53 (11)
C6—C7—C8	121.32 (15)	C5—C4—C3	118.94 (17)
C20—C19—N6	114.39 (14)	C5—C4—H2	120.53 (11)
C18—C19—N6	122.05 (15)	C21—C22—H19	120.82 (12)
C18—C19—C20	123.54 (15)	C23—C22—H19	120.82 (13)
N2—C2—S2	179.33 (15)	C23—C22—C21	118.37 (19)
C12—C13—N5	122.33 (16)	C22—C21—Br3	119.79 (15)
C14—C13—N5	115.24 (14)	C26—C21—Br3	118.18 (16)
C14—C13—C12	122.32 (15)	C26—C21—C22	122.0 (2)
C7—C8—N4	112.91 (13)	C4—C5—C6	118.76 (16)
H5—C8—N4	109.00 (8)	H3—C5—C6	120.62 (11)
H5—C8—C7	109.00 (9)	H3—C5—C4	120.62 (11)
H6—C8—N4	109.00 (9)	H20—C23—C22	119.97 (13)
H6—C8—C7	109.00 (9)	C24—C23—C22	120.1 (2)
H6—C8—H5	107.8	C24—C23—H20	119.97 (15)
N1—C1—S1	179.19 (16)	H23—C26—C21	120.42 (13)
H16—C12—C13	120.66 (10)	C25—C26—C21	119.2 (2)
C11—C12—C13	118.67 (17)	C25—C26—H23	120.42 (14)
C11—C12—H16	120.66 (11)	H21—C24—C23	120.09 (15)
C19—C20—N4	108.14 (13)	C25—C24—C23	119.8 (2)
H11—C20—N4	110.07 (8)	C25—C24—H21	120.09 (15)
H11—C20—C19	110.07 (9)	C24—C25—C26	120.6 (2)
H12—C20—N4	110.07 (8)	H22—C25—C26	119.72 (14)
H12—C20—C19	110.07 (9)	H22—C25—C24	119.72 (15)
H12—C20—H11	108.4
Fe1—N5—C13—C12	177.82 (11)	C7—C8—N4—C14	−117.03 (14)
Fe1—N5—C13—C14	−5.82 (11)	C7—C6—C5—C4	−0.0 (2)
Fe1—N5—C9—C10	−178.60 (14)	C19—N6—C15—C16	1.93 (17)
Fe1—N3—C7—C8	−3.56 (12)	C19—C20—N4—C8	−77.88 (14)
Fe1—N3—C7—C6	176.95 (12)	C19—C20—N4—C14	156.91 (13)
Fe1—N3—C3—C4	−177.03 (15)	C19—C18—C17—C16	2.6 (2)
Fe1—N4—C8—C7	0.90 (10)	C13—N5—C9—C10	−0.43 (17)
Fe1—N4—C20—C19	41.55 (10)	C13—C12—C11—C10	−0.98 (19)
Fe1—N4—C14—C13	−36.96 (10)	C13—C14—N4—C8	83.32 (14)
Fe1—N6—C19—C20	3.16 (12)	C13—C14—N4—C20	−152.01 (13)
Fe1—N6—C19—C18	−178.35 (11)	C8—C7—N3—C3	178.92 (15)
Fe1—N6—C15—C16	179.19 (14)	C8—C7—C6—C5	−178.98 (17)
Br3—C21—C22—C23	178.68 (15)	C12—C13—N5—C9	−0.64 (19)
Br3—C21—C26—C25	−179.11 (17)	C12—C11—C10—C9	−0.0 (2)
N5—C13—C12—C11	1.34 (18)	C20—C19—N6—C15	−179.19 (13)
N5—C13—C14—N4	29.21 (14)	C20—C19—C18—C17	176.80 (17)
N5—C9—C10—C11	0.7 (2)	C18—C19—N6—C15	−0.70 (19)
N3—C7—C8—N4	1.69 (16)	C18—C17—C16—C15	−1.4 (2)
N3—C7—C6—C5	0.50 (19)	C14—C13—N5—C9	175.73 (14)
N3—C3—C4—C5	0.3 (2)	C14—C13—C12—C11	−174.77 (16)
N4—C8—C7—C6	−178.81 (14)	C3—N3—C7—C6	−0.57 (18)
N4—C20—C19—N6	−30.31 (15)	C3—C4—C5—C6	−0.4 (2)
N4—C20—C19—C18	151.23 (13)	C22—C21—C26—C25	0.1 (2)
N4—C14—C13—C12	−154.42 (13)	C22—C23—C24—C25	0.1 (2)
N6—C19—C18—C17	−1.56 (19)	C21—C22—C23—C24	0.4 (2)
N6—C15—C16—C17	−0.9 (2)	C21—C26—C25—C24	0.4 (3)
C7—N3—C3—C4	0.18 (18)	C23—C22—C21—C26	−0.6 (2)
C7—C8—N4—C20	117.61 (14)	C23—C24—C25—C26	−0.5 (2)

Bis(thiocyanato-κN)[tris(pyridin-2-ylmethyl)amine-κ⁴N,N',N'',N''']iron(II) bromobenzene monosolvate (br_180K)

Crystal data

[Fe(NCS)2(C18H18N4)]·C6H5Br	F(000) = 1258.243
Mr = 619.39	Dx = 1.550 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
a = 14.4172 (4) Å	Cell parameters from 30794 reflections
b = 12.7845 (3) Å	θ = 2.0–30.2°
c = 15.3183 (4) Å	µ = 2.26 mm^−1
β = 109.913 (3)°	T = 180 K
V = 2654.61 (13) Å^3	Block, red
Z = 4	0.36 × 0.26 × 0.09 mm

Data collection

Rigaku XtaLAB Synergy-R diffractometer with a HyPix-Arc 100 detector	6586 independent reflections
Radiation source: micro-focus sealed X-ray tube, Mova (Mo) X-ray Source	5362 reflections with I ≥ 2σ(I)
Mirror monochromator	Rint = 0.028
Detector resolution: 10.0000 pixels mm^-1	θmax = 28.3°, θmin = 2.1°
ω scans	h = −19→19
Absorption correction: gaussian (CrysAlis PRO; Rigaku OD, 2025)	k = −17→17
Tmin = 0.357, Tmax = 1.000	l = −20→20
66099 measured reflections

Refinement

Refinement on F^2	43 constraints
Least-squares matrix: full	Primary atom site location: dual
R[F^2 > 2σ(F^2)] = 0.032	H-atom parameters constrained
wR(F^2) = 0.080	w = 1/[σ^2(Fo^2) + (0.0402P)^2 + 1.1578P] where P = (Fo^2 + 2Fc^2)/3
S = 1.04	(Δ/σ)max = 0.0004
6586 reflections	Δρmax = 1.09 e Å^−3
335 parameters	Δρmin = −0.48 e Å^−3
0 restraints

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Fe1	0.660715 (17)	0.337109 (19)	0.319070 (16)	0.02422 (7)
Br3	0.63695 (5)	0.03000 (5)	0.55744 (4)	0.06362 (10)
S2	0.47653 (4)	0.04422 (4)	0.16796 (4)	0.03815 (12)
S1	0.74459 (5)	0.30070 (4)	0.04690 (4)	0.04669 (14)
N6	0.76999 (10)	0.24353 (11)	0.39169 (9)	0.0262 (3)
N3	0.61034 (10)	0.34455 (11)	0.42354 (9)	0.0266 (3)
N5	0.75273 (10)	0.45110 (11)	0.38526 (9)	0.0245 (3)
N1	0.71128 (11)	0.33520 (12)	0.21436 (10)	0.0301 (3)
N7	0.57465 (11)	0.45667 (12)	0.26131 (9)	0.0275 (3)
N2	0.57212 (11)	0.22494 (13)	0.25743 (10)	0.0325 (3)
C7	0.65101 (12)	0.41972 (14)	0.48626 (11)	0.0264 (3)
C19	0.62379 (13)	0.54863 (14)	0.27104 (11)	0.0274 (3)
C13	0.85554 (12)	0.29532 (14)	0.43220 (11)	0.0268 (3)
C2	0.53229 (12)	0.15004 (14)	0.21975 (11)	0.0279 (3)
C8	0.73280 (13)	0.48214 (14)	0.47146 (12)	0.0311 (4)
H5	0.80120 (13)	0.47151 (14)	0.53234 (12)	0.0373 (4)*
H6	0.71303 (13)	0.56644 (14)	0.46705 (12)	0.0373 (4)*
C1	0.72522 (13)	0.32169 (13)	0.14469 (12)	0.0294 (4)
C12	0.94050 (14)	0.24536 (15)	0.48883 (12)	0.0326 (4)
H16	1.00891 (14)	0.29003 (15)	0.52220 (12)	0.0391 (5)*
C14	0.85410 (12)	0.40887 (14)	0.40712 (13)	0.0294 (4)
H18	0.87821 (12)	0.41810 (14)	0.34596 (13)	0.0353 (4)*
H17	0.90607 (12)	0.45308 (14)	0.46601 (13)	0.0353 (4)*
C9	0.76740 (14)	0.13994 (14)	0.40605 (12)	0.0313 (4)
H13	0.69743 (14)	0.09758 (14)	0.37353 (12)	0.0375 (5)*
C18	0.57621 (14)	0.64211 (15)	0.23737 (13)	0.0340 (4)
H10	0.61795 (14)	0.71609 (15)	0.24782 (13)	0.0408 (5)*
C20	0.73344 (13)	0.54015 (13)	0.31900 (12)	0.0288 (4)
H11	0.76275 (13)	0.61382 (13)	0.35681 (12)	0.0345 (4)*
H12	0.77047 (13)	0.52647 (13)	0.26718 (12)	0.0345 (4)*
C15	0.47672 (13)	0.45651 (16)	0.21853 (12)	0.0343 (4)
H7	0.43625 (13)	0.38215 (16)	0.21265 (12)	0.0412 (5)*
C3	0.53793 (13)	0.28509 (15)	0.43484 (13)	0.0335 (4)
H1	0.50449 (13)	0.22320 (15)	0.38361 (13)	0.0402 (5)*
C6	0.62044 (14)	0.43829 (16)	0.56154 (12)	0.0352 (4)
H4	0.65509 (14)	0.50082 (16)	0.61165 (12)	0.0423 (5)*
C10	0.84957 (15)	0.08437 (15)	0.46029 (13)	0.0373 (4)
H14	0.84519 (15)	−0.00080 (15)	0.46970 (13)	0.0448 (5)*
C11	0.93753 (15)	0.13786 (16)	0.50259 (13)	0.0375 (4)
H15	1.00388 (15)	0.09581 (16)	0.54633 (13)	0.0450 (5)*
C16	0.42435 (14)	0.54635 (17)	0.18139 (13)	0.0393 (4)
H8	0.34385 (14)	0.54323 (17)	0.14538 (13)	0.0472 (5)*
C17	0.47529 (15)	0.64096 (17)	0.19033 (14)	0.0397 (4)
H9	0.43586 (15)	0.71354 (17)	0.16046 (14)	0.0477 (5)*
C4	0.50414 (15)	0.29911 (18)	0.50860 (14)	0.0408 (4)
H2	0.44503 (15)	0.24897 (18)	0.51607 (14)	0.0489 (5)*
C21	0.69514 (14)	0.12383 (16)	0.65634 (15)	0.0382 (4)
C22	0.75250 (15)	0.20496 (17)	0.64479 (15)	0.0426 (5)
H19	0.76630 (15)	0.21536 (17)	0.57879 (15)	0.0512 (6)*
C5	0.54593 (15)	0.37742 (18)	0.57305 (14)	0.0421 (5)
H3	0.52024 (15)	0.39080 (18)	0.63222 (14)	0.0505 (6)*
C23	0.79295 (15)	0.27405 (19)	0.71904 (19)	0.0532 (6)
H20	0.83896 (15)	0.34014 (19)	0.71178 (19)	0.0638 (7)*
C26	0.67734 (18)	0.10848 (19)	0.73826 (18)	0.0541 (6)
H23	0.63136 (18)	0.04239 (19)	0.74559 (18)	0.0649 (7)*
C24	0.77517 (19)	0.2594 (2)	0.80173 (18)	0.0608 (7)
H21	0.80693 (19)	0.3139 (2)	0.86017 (18)	0.0729 (8)*
C25	0.7176 (2)	0.1766 (2)	0.81068 (18)	0.0634 (7)
H22	0.7039 (2)	0.1650 (2)	0.87659 (18)	0.0761 (9)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Fe1	0.02555 (12)	0.02687 (13)	0.01915 (11)	−0.00324 (10)	0.00621 (9)	−0.00070 (9)
Br3	0.06849 (19)	0.04661 (15)	0.06095 (17)	−0.00408 (12)	0.00281 (14)	−0.00335 (11)
S2	0.0339 (2)	0.0361 (3)	0.0438 (3)	−0.00716 (19)	0.0124 (2)	−0.0127 (2)
S1	0.0730 (4)	0.0426 (3)	0.0322 (2)	0.0146 (3)	0.0279 (3)	0.0067 (2)
N6	0.0302 (7)	0.0264 (7)	0.0211 (6)	−0.0022 (6)	0.0077 (6)	−0.0002 (5)
N3	0.0273 (7)	0.0321 (7)	0.0200 (7)	−0.0029 (6)	0.0074 (6)	−0.0013 (6)
N5	0.0239 (7)	0.0240 (7)	0.0229 (7)	−0.0042 (5)	0.0046 (5)	−0.0003 (5)
N1	0.0361 (8)	0.0328 (8)	0.0232 (7)	−0.0002 (6)	0.0124 (6)	0.0008 (6)
N7	0.0272 (7)	0.0322 (8)	0.0200 (6)	−0.0016 (6)	0.0039 (6)	−0.0023 (6)
N2	0.0336 (8)	0.0349 (8)	0.0262 (7)	−0.0084 (7)	0.0066 (6)	−0.0060 (6)
C7	0.0268 (8)	0.0307 (8)	0.0196 (7)	0.0018 (7)	0.0052 (6)	−0.0008 (6)
C19	0.0287 (8)	0.0288 (9)	0.0221 (8)	−0.0002 (7)	0.0054 (7)	0.0021 (6)
C13	0.0272 (8)	0.0272 (8)	0.0241 (8)	0.0002 (7)	0.0061 (7)	0.0016 (6)
C2	0.0274 (8)	0.0326 (9)	0.0227 (8)	−0.0021 (7)	0.0072 (7)	−0.0032 (7)
C8	0.0333 (9)	0.0329 (9)	0.0240 (8)	−0.0061 (7)	0.0058 (7)	−0.0054 (7)
C1	0.0364 (9)	0.0272 (8)	0.0253 (8)	0.0036 (7)	0.0113 (7)	0.0033 (7)
C12	0.0305 (9)	0.0343 (10)	0.0294 (9)	0.0049 (8)	0.0056 (7)	0.0008 (7)
C14	0.0257 (8)	0.0276 (9)	0.0322 (9)	−0.0027 (7)	0.0061 (7)	0.0023 (7)
C9	0.0411 (10)	0.0266 (9)	0.0262 (8)	−0.0021 (7)	0.0117 (8)	0.0008 (7)
C18	0.0351 (9)	0.0329 (10)	0.0317 (9)	0.0042 (8)	0.0086 (8)	0.0065 (7)
C20	0.0296 (9)	0.0254 (8)	0.0286 (8)	−0.0030 (7)	0.0062 (7)	0.0036 (7)
C15	0.0268 (9)	0.0434 (11)	0.0271 (9)	−0.0025 (8)	0.0019 (7)	−0.0043 (8)
C3	0.0304 (9)	0.0406 (10)	0.0296 (9)	−0.0068 (8)	0.0102 (7)	−0.0019 (8)
C6	0.0377 (10)	0.0435 (11)	0.0243 (9)	0.0021 (8)	0.0103 (8)	−0.0057 (8)
C10	0.0504 (12)	0.0277 (9)	0.0336 (9)	0.0041 (8)	0.0139 (9)	0.0036 (7)
C11	0.0445 (11)	0.0346 (10)	0.0315 (9)	0.0099 (8)	0.0107 (8)	0.0048 (8)
C16	0.0289 (9)	0.0524 (12)	0.0299 (9)	0.0048 (9)	0.0011 (7)	−0.0008 (8)
C17	0.0387 (10)	0.0440 (11)	0.0328 (9)	0.0114 (9)	0.0075 (8)	0.0070 (8)
C4	0.0361 (10)	0.0557 (12)	0.0342 (10)	−0.0048 (9)	0.0168 (8)	0.0025 (9)
C21	0.0356 (10)	0.0354 (10)	0.0431 (11)	0.0023 (8)	0.0127 (8)	0.0055 (8)
C22	0.0401 (11)	0.0444 (11)	0.0474 (12)	0.0013 (9)	0.0202 (9)	0.0094 (10)
C5	0.0421 (11)	0.0593 (13)	0.0302 (10)	0.0023 (10)	0.0191 (9)	−0.0022 (9)
C23	0.0318 (10)	0.0450 (12)	0.0768 (17)	−0.0011 (9)	0.0106 (11)	0.0024 (12)
C26	0.0633 (14)	0.0473 (13)	0.0636 (15)	0.0060 (11)	0.0369 (13)	0.0158 (12)
C24	0.0585 (15)	0.0596 (16)	0.0495 (14)	0.0215 (12)	−0.0008 (11)	−0.0080 (12)
C25	0.090 (2)	0.0609 (16)	0.0471 (14)	0.0240 (15)	0.0331 (14)	0.0093 (12)

Geometric parameters (Å, º)

Fe1—N6	1.9892 (14)	C9—H13	1.1030
Fe1—N3	1.9721 (14)	C9—C10	1.389 (3)
Fe1—N5	1.9988 (14)	C18—H10	1.1030
Fe1—N1	1.9751 (15)	C18—C17	1.386 (3)
Fe1—N7	1.9777 (15)	C20—H11	1.1110
Fe1—N2	1.9386 (15)	C20—H12	1.1110
Br3—C21	1.890 (2)	C15—H7	1.1030
S2—C2	1.6345 (18)	C15—C16	1.386 (3)
S1—C1	1.6367 (18)	C3—H1	1.1030
N6—C13	1.350 (2)	C3—C4	1.386 (3)
N6—C9	1.345 (2)	C6—H4	1.1030
N3—C7	1.344 (2)	C6—C5	1.386 (3)
N3—C3	1.349 (2)	C10—H14	1.1030
N5—C8	1.497 (2)	C10—C11	1.391 (3)
N5—C14	1.485 (2)	C11—H15	1.1030
N5—C20	1.487 (2)	C16—H8	1.1030
N1—C1	1.164 (2)	C16—C17	1.397 (3)
N7—C19	1.354 (2)	C17—H9	1.1030
N7—C15	1.339 (2)	C4—H2	1.1030
N2—C2	1.164 (2)	C4—C5	1.391 (3)
C7—C8	1.504 (2)	C21—C22	1.375 (3)
C7—C6	1.388 (2)	C21—C26	1.378 (3)
C19—C18	1.387 (2)	C22—H19	1.1030
C19—C20	1.503 (2)	C22—C23	1.401 (3)
C13—C12	1.392 (2)	C5—H3	1.1030
C13—C14	1.500 (2)	C23—H20	1.1030
C8—H5	1.1110	C23—C24	1.388 (4)
C8—H6	1.1110	C26—H23	1.1030
C12—H16	1.1030	C26—C25	1.374 (4)
C12—C11	1.393 (3)	C24—H21	1.1030
C14—H18	1.1110	C24—C25	1.381 (4)
C14—H17	1.1110	C25—H22	1.1030
N3—Fe1—N6	90.90 (6)	H13—C9—N6	118.79 (10)
N5—Fe1—N6	83.82 (6)	C10—C9—N6	122.41 (18)
N5—Fe1—N3	85.26 (6)	C10—C9—H13	118.79 (11)
N1—Fe1—N6	90.32 (6)	H10—C18—C19	120.57 (11)
N1—Fe1—N3	177.94 (6)	C17—C18—C19	118.86 (18)
N1—Fe1—N5	93.22 (6)	C17—C18—H10	120.57 (12)
N7—Fe1—N6	166.35 (6)	C19—C20—N5	108.04 (13)
N7—Fe1—N3	88.71 (6)	H11—C20—N5	110.09 (9)
N7—Fe1—N5	82.55 (6)	H11—C20—C19	110.09 (9)
N7—Fe1—N1	89.72 (6)	H12—C20—N5	110.09 (9)
N2—Fe1—N6	95.31 (6)	H12—C20—C19	110.09 (9)
N2—Fe1—N3	93.86 (6)	H12—C20—H11	108.4
N2—Fe1—N5	178.75 (6)	H7—C15—N7	118.80 (11)
N2—Fe1—N1	87.68 (6)	C16—C15—N7	122.41 (18)
N2—Fe1—N7	98.33 (6)	C16—C15—H7	118.80 (12)
C13—N6—Fe1	112.80 (11)	H1—C3—N3	118.87 (10)
C9—N6—Fe1	128.52 (13)	C4—C3—N3	122.26 (18)
C9—N6—C13	118.66 (15)	C4—C3—H1	118.87 (12)
C7—N3—Fe1	115.02 (11)	H4—C6—C7	120.36 (11)
C3—N3—Fe1	126.28 (12)	C5—C6—C7	119.27 (18)
C3—N3—C7	118.64 (15)	C5—C6—H4	120.36 (11)
C8—N5—Fe1	110.31 (10)	H14—C10—C9	120.53 (11)
C14—N5—Fe1	106.34 (10)	C11—C10—C9	118.93 (18)
C14—N5—C8	111.54 (13)	C11—C10—H14	120.53 (11)
C20—N5—Fe1	105.93 (10)	C10—C11—C12	118.98 (18)
C20—N5—C8	110.58 (13)	H15—C11—C12	120.51 (12)
C20—N5—C14	111.90 (13)	H15—C11—C10	120.51 (11)
C1—N1—Fe1	166.65 (15)	H8—C16—C15	120.58 (12)
C19—N7—Fe1	113.37 (11)	C17—C16—C15	118.84 (18)
C15—N7—Fe1	127.89 (13)	C17—C16—H8	120.58 (11)
C15—N7—C19	118.69 (16)	C16—C17—C18	118.93 (18)
C2—N2—Fe1	169.21 (15)	H9—C17—C18	120.54 (12)
C8—C7—N3	116.43 (14)	H9—C17—C16	120.54 (11)
C6—C7—N3	122.11 (17)	H2—C4—C3	120.52 (12)
C6—C7—C8	121.45 (16)	C5—C4—C3	118.95 (18)
C18—C19—N7	122.21 (16)	C5—C4—H2	120.52 (11)
C20—C19—N7	114.51 (15)	C22—C21—Br3	119.86 (17)
C20—C19—C18	123.26 (16)	C26—C21—Br3	118.04 (17)
C12—C13—N6	122.25 (17)	C26—C21—C22	122.1 (2)
C14—C13—N6	115.22 (15)	H19—C22—C21	120.87 (13)
C14—C13—C12	122.43 (16)	C23—C22—C21	118.3 (2)
N2—C2—S2	179.35 (16)	C23—C22—H19	120.87 (14)
C7—C8—N5	112.84 (13)	C4—C5—C6	118.76 (17)
H5—C8—N5	109.02 (9)	H3—C5—C6	120.62 (11)
H5—C8—C7	109.02 (9)	H3—C5—C4	120.62 (11)
H6—C8—N5	109.02 (9)	H20—C23—C22	119.97 (14)
H6—C8—C7	109.02 (10)	C24—C23—C22	120.1 (2)
H6—C8—H5	107.8	C24—C23—H20	119.97 (16)
N1—C1—S1	179.09 (16)	H23—C26—C21	120.44 (14)
H16—C12—C13	120.62 (11)	C25—C26—C21	119.1 (2)
C11—C12—C13	118.76 (18)	C25—C26—H23	120.44 (15)
C11—C12—H16	120.62 (12)	H21—C24—C23	120.07 (16)
C13—C14—N5	109.64 (13)	C25—C24—C23	119.9 (2)
H18—C14—N5	109.74 (9)	C25—C24—H21	120.07 (16)
H18—C14—C13	109.74 (9)	C24—C25—C26	120.6 (2)
H17—C14—N5	109.74 (9)	H22—C25—C26	119.70 (15)
H17—C14—C13	109.74 (9)	H22—C25—C24	119.70 (16)
H17—C14—H18	108.2
Fe1—N6—C13—C12	177.75 (11)	C7—C8—N5—C20	117.54 (15)
Fe1—N6—C13—C14	−5.85 (12)	C7—C6—C5—C4	0.2 (2)
Fe1—N6—C9—C10	−178.65 (14)	C19—N7—C15—C16	2.06 (18)
Fe1—N3—C7—C8	−3.82 (13)	C19—C18—C17—C16	2.3 (2)
Fe1—N3—C7—C6	177.01 (12)	C19—C20—N5—C8	−78.15 (15)
Fe1—N3—C3—C4	−176.96 (16)	C19—C20—N5—C14	156.85 (13)
Fe1—N5—C8—C7	0.69 (11)	C13—N6—C9—C10	−0.53 (18)
Fe1—N5—C14—C13	−37.04 (10)	C13—C12—C11—C10	−0.8 (2)
Fe1—N5—C20—C19	41.37 (10)	C13—C14—N5—C8	83.27 (15)
Fe1—N7—C19—C18	−178.38 (12)	C13—C14—N5—C20	−152.26 (14)
Fe1—N7—C19—C20	2.98 (12)	C8—C7—N3—C3	178.75 (16)
Fe1—N7—C15—C16	179.36 (15)	C8—C7—C6—C5	−178.86 (18)
Br3—C21—C22—C23	178.85 (16)	C12—C13—N6—C9	−0.6 (2)
Br3—C21—C26—C25	−179.04 (18)	C12—C11—C10—C9	−0.3 (2)
N6—C13—C12—C11	1.32 (19)	C14—C13—N6—C9	175.75 (14)
N6—C13—C14—N5	29.28 (15)	C14—C13—C12—C11	−174.82 (17)
N6—C9—C10—C11	1.0 (2)	C18—C19—N7—C15	−0.7 (2)
N3—C7—C8—N5	2.01 (16)	C18—C17—C16—C15	−1.0 (2)
N3—C7—C6—C5	0.3 (2)	C20—C19—N7—C15	−179.34 (14)
N3—C3—C4—C5	0.3 (2)	C20—C19—C18—C17	177.04 (18)
N5—C8—C7—C6	−178.81 (14)	C3—N3—C7—C6	−0.42 (19)
N5—C14—C13—C12	−154.34 (13)	C3—C4—C5—C6	−0.4 (2)
N5—C20—C19—N7	−30.07 (16)	C21—C22—C23—C24	0.3 (2)
N5—C20—C19—C18	151.30 (14)	C21—C26—C25—C24	0.1 (3)
N7—C19—C18—C17	−1.5 (2)	C22—C21—C26—C25	0.4 (3)
N7—C15—C16—C17	−1.2 (2)	C22—C23—C24—C25	0.1 (3)
C7—N3—C3—C4	0.14 (19)	C23—C22—C21—C26	−0.5 (2)
C7—C8—N5—C14	−117.26 (15)	C23—C24—C25—C26	−0.3 (3)

Bis(thiocyanato-κN)[tris(pyridin-2-ylmethyl)amine-κ⁴N,N',N'',N''']iron(II) bromobenzene monosolvate (br_190K)

Crystal data

[Fe(NCS)2(C18H18N4)]·C6H5Br	F(000) = 1258.243
Mr = 619.39	Dx = 1.520 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
a = 15.0867 (4) Å	Cell parameters from 39296 reflections
b = 12.2943 (2) Å	θ = 2.1–31.1°
c = 15.5270 (3) Å	µ = 2.22 mm^−1
β = 109.989 (3)°	T = 190 K
V = 2706.46 (11) Å^3	Block, yellow
Z = 4	0.36 × 0.26 × 0.09 mm

Data collection

Rigaku XtaLAB Synergy-R diffractometer with a HyPix-Arc 100 detector	6728 independent reflections
Radiation source: micro-focus sealed X-ray tube, Mova (Mo) X-ray Source	5883 reflections with I ≥ 2σ(I)
Mirror monochromator	Rint = 0.017
Detector resolution: 10.0000 pixels mm^-1	θmax = 28.3°, θmin = 2.2°
ω scans	h = −20→20
Absorption correction: gaussian (CrysAlis PRO; Rigaku OD, 2025)	k = −16→16
Tmin = 0.347, Tmax = 1.000	l = −20→20
66000 measured reflections

Refinement

Refinement on F^2	55 constraints
Least-squares matrix: full	Primary atom site location: dual
R[F^2 > 2σ(F^2)] = 0.030	H-atom parameters constrained
wR(F^2) = 0.066	w = 1/[σ^2(Fo^2) + (0.0195P)^2 + 1.7242P] where P = (Fo^2 + 2Fc^2)/3
S = 1.03	(Δ/σ)max = 0.001
6728 reflections	Δρmax = 0.76 e Å^−3
387 parameters	Δρmin = −0.82 e Å^−3
30 restraints

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Fe1	0.352041 (15)	0.317695 (17)	0.697360 (14)	0.02846 (6)
Br3	0.35399 (5)	0.02592 (5)	0.44931 (4)	0.0626 (2)	0.658 (3)
S2	0.53408 (3)	0.00365 (4)	0.84203 (3)	0.04465 (11)
S1	0.25629 (11)	0.30409 (11)	0.96475 (8)	0.0729 (2)
N4	0.26106 (8)	0.45387 (10)	0.62094 (8)	0.0268 (2)
N3	0.39742 (8)	0.33338 (10)	0.57840 (8)	0.0295 (3)
N5	0.22328 (9)	0.23552 (10)	0.61030 (8)	0.0295 (3)
N6	0.43835 (9)	0.46516 (10)	0.74546 (8)	0.0308 (3)
N1	0.29988 (11)	0.33243 (12)	0.80678 (10)	0.0411 (3)
N2	0.43542 (11)	0.18509 (13)	0.75152 (10)	0.0470 (4)
C19	0.38932 (11)	0.55844 (12)	0.73004 (9)	0.0296 (3)
C7	0.35739 (10)	0.41349 (12)	0.51973 (9)	0.0280 (3)
C13	0.14927 (10)	0.30153 (12)	0.57306 (10)	0.0297 (3)
C14	0.16281 (10)	0.41882 (12)	0.60285 (11)	0.0331 (3)
H18	0.14470 (10)	0.42921 (12)	0.66596 (11)	0.0397 (4)*
H17	0.11445 (10)	0.47084 (12)	0.54841 (11)	0.0397 (4)*
C8	0.27892 (11)	0.47816 (13)	0.53484 (10)	0.0339 (3)
H5	0.21290 (11)	0.46308 (13)	0.47626 (10)	0.0407 (4)*
H6	0.29588 (11)	0.56604 (13)	0.53429 (10)	0.0407 (4)*
C20	0.28426 (11)	0.54744 (12)	0.68455 (11)	0.0329 (3)
H11	0.25537 (11)	0.62315 (12)	0.64615 (11)	0.0395 (4)*
H12	0.25098 (11)	0.53603 (12)	0.73764 (11)	0.0395 (4)*
C18	0.43201 (12)	0.65876 (13)	0.75774 (11)	0.0381 (3)
H10	0.38996 (12)	0.73423 (13)	0.74302 (11)	0.0457 (4)*
C9	0.21325 (12)	0.12897 (12)	0.58982 (10)	0.0344 (3)
H13	0.27422 (12)	0.07465 (12)	0.61994 (10)	0.0413 (4)*
C2	0.47619 (11)	0.10885 (14)	0.78869 (11)	0.0354 (3)
C12	0.06316 (11)	0.26329 (14)	0.51394 (11)	0.0373 (3)
H16	0.00384 (11)	0.31976 (14)	0.48363 (11)	0.0448 (4)*
C1	0.28190 (12)	0.32090 (13)	0.87321 (11)	0.0373 (3)
C6	0.38469 (12)	0.43626 (15)	0.44446 (11)	0.0389 (4)
H4	0.35067 (12)	0.50273 (15)	0.39695 (11)	0.0467 (4)*
C10	0.12925 (13)	0.08449 (14)	0.53228 (11)	0.0424 (4)
H14	0.12332 (13)	−0.00351 (14)	0.51760 (11)	0.0509 (5)*
C3	0.46565 (11)	0.27385 (14)	0.56416 (11)	0.0381 (3)
H1	0.49852 (11)	0.20800 (14)	0.61285 (11)	0.0457 (4)*
C15	0.53183 (11)	0.46924 (15)	0.78786 (11)	0.0391 (4)
H7	0.57249 (11)	0.39284 (15)	0.79842 (11)	0.0469 (4)*
C11	0.05302 (13)	0.15311 (15)	0.49369 (12)	0.0433 (4)
H15	−0.01470 (13)	0.12057 (15)	0.44757 (12)	0.0519 (5)*
C17	0.52832 (13)	0.66215 (15)	0.80415 (12)	0.0458 (4)
H9	0.56386 (13)	0.74025 (15)	0.82898 (12)	0.0550 (5)*
C16	0.57966 (13)	0.56583 (16)	0.81907 (12)	0.0466 (4)
H8	0.65665 (13)	0.56617 (16)	0.85488 (12)	0.0559 (5)*
C4	0.49662 (13)	0.29144 (16)	0.49099 (13)	0.0460 (4)
H2	0.55289 (13)	0.24077 (16)	0.48144 (13)	0.0552 (5)*
C21	0.2984 (5)	0.1247 (6)	0.3524 (5)	0.0392 (14)	0.658 (3)
C5	0.45507 (13)	0.37438 (17)	0.43007 (12)	0.0477 (4)
H3	0.47776 (13)	0.39087 (17)	0.37093 (12)	0.0573 (5)*
C22	0.2432 (6)	0.2071 (5)	0.3650 (4)	0.0454 (12)	0.658 (3)
H20	0.2316 (6)	0.2183 (5)	0.4309 (4)	0.0545 (14)*	0.658 (3)
C26	0.3137 (5)	0.1076 (5)	0.2712 (5)	0.0481 (12)	0.658 (3)
H28	0.3583 (5)	0.0398 (5)	0.2636 (5)	0.0577 (15)*	0.658 (3)
C23	0.2025 (5)	0.2760 (5)	0.2915 (4)	0.0522 (13)	0.658 (3)
H22	0.1568 (5)	0.3427 (5)	0.2990 (4)	0.0627 (16)*	0.658 (3)
C24	0.2173 (4)	0.2637 (6)	0.2092 (5)	0.0555 (15)	0.658 (3)
H24	0.1864 (4)	0.3214 (6)	0.1525 (5)	0.0665 (18)*	0.658 (3)
C25	0.2717 (4)	0.1777 (5)	0.1995 (4)	0.0559 (14)	0.658 (3)
H26	0.2819 (4)	0.1648 (5)	0.1332 (4)	0.0670 (16)*	0.658 (3)
C23a	0.2012 (8)	0.2658 (10)	0.3304 (10)	0.091 (6)	0.342 (3)
H21	0.1625 (8)	0.3192 (10)	0.3625 (10)	0.110 (7)*	0.342 (3)
Br3a	0.3949 (3)	0.01665 (9)	0.4138 (3)	0.1455 (19)	0.342 (3)
C21a	0.3081 (11)	0.1169 (11)	0.3413 (8)	0.052 (5)	0.342 (3)
C22a	0.2594 (11)	0.1841 (13)	0.3816 (6)	0.075 (5)	0.342 (3)
H19	0.2668 (11)	0.1727 (13)	0.4542 (6)	0.090 (6)*	0.342 (3)
C26a	0.2987 (9)	0.1313 (11)	0.2498 (8)	0.062 (4)	0.342 (3)
H27	0.3374 (9)	0.0779 (11)	0.2178 (8)	0.074 (5)*	0.342 (3)
C25a	0.2405 (7)	0.2129 (11)	0.1986 (6)	0.079 (6)	0.342 (3)
H25	0.2331 (7)	0.2243 (11)	0.1260 (6)	0.095 (7)*	0.342 (3)
C24a	0.1918 (6)	0.2802 (7)	0.2389 (10)	0.075 (5)	0.342 (3)
H23	0.1456 (6)	0.3449 (7)	0.1983 (10)	0.090 (6)*	0.342 (3)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Fe1	0.03025 (11)	0.02973 (11)	0.02521 (10)	0.00052 (8)	0.00921 (8)	−0.00133 (8)
Br3	0.0862 (3)	0.0429 (2)	0.0551 (2)	−0.00122 (18)	0.0195 (2)	0.00364 (16)
S2	0.0363 (2)	0.0435 (2)	0.0580 (3)	0.00730 (18)	0.02112 (19)	0.0116 (2)
S1	0.1172 (5)	0.0704 (4)	0.0476 (3)	−0.0452 (4)	0.0495 (3)	−0.0230 (3)
N4	0.0270 (6)	0.0259 (6)	0.0275 (6)	0.0030 (5)	0.0092 (5)	−0.0017 (5)
N3	0.0288 (6)	0.0338 (6)	0.0266 (6)	0.0032 (5)	0.0105 (5)	−0.0001 (5)
N5	0.0332 (6)	0.0287 (6)	0.0263 (6)	0.0020 (5)	0.0096 (5)	−0.0008 (5)
N6	0.0320 (6)	0.0305 (6)	0.0265 (6)	0.0003 (5)	0.0056 (5)	0.0008 (5)
N1	0.0534 (8)	0.0392 (7)	0.0357 (7)	−0.0067 (6)	0.0217 (6)	−0.0037 (6)
N2	0.0462 (8)	0.0487 (9)	0.0426 (8)	0.0097 (7)	0.0107 (7)	0.0083 (7)
C19	0.0342 (7)	0.0269 (7)	0.0268 (7)	−0.0013 (6)	0.0091 (6)	−0.0027 (5)
C7	0.0288 (7)	0.0316 (7)	0.0235 (6)	−0.0017 (6)	0.0087 (5)	−0.0010 (5)
C13	0.0289 (7)	0.0300 (7)	0.0297 (7)	−0.0007 (6)	0.0092 (6)	−0.0007 (6)
C14	0.0276 (7)	0.0306 (7)	0.0402 (8)	0.0037 (6)	0.0105 (6)	−0.0029 (6)
C8	0.0362 (8)	0.0359 (8)	0.0294 (7)	0.0076 (6)	0.0108 (6)	0.0049 (6)
C20	0.0346 (8)	0.0273 (7)	0.0365 (8)	0.0033 (6)	0.0116 (6)	−0.0049 (6)
C18	0.0434 (9)	0.0319 (8)	0.0376 (8)	−0.0059 (7)	0.0120 (7)	−0.0077 (6)
C9	0.0459 (9)	0.0278 (7)	0.0302 (7)	0.0018 (6)	0.0138 (7)	0.0010 (6)
C2	0.0317 (7)	0.0407 (9)	0.0343 (8)	0.0037 (7)	0.0118 (6)	0.0049 (7)
C12	0.0318 (8)	0.0385 (9)	0.0372 (8)	−0.0049 (7)	0.0061 (6)	0.0001 (7)
C1	0.0489 (9)	0.0342 (8)	0.0318 (8)	−0.0110 (7)	0.0174 (7)	−0.0064 (6)
C6	0.0424 (9)	0.0469 (9)	0.0306 (8)	−0.0026 (7)	0.0167 (7)	0.0040 (7)
C10	0.0567 (11)	0.0314 (8)	0.0382 (8)	−0.0096 (7)	0.0151 (8)	−0.0040 (7)
C3	0.0330 (8)	0.0441 (9)	0.0384 (8)	0.0078 (7)	0.0139 (7)	−0.0014 (7)
C15	0.0345 (8)	0.0429 (9)	0.0330 (8)	0.0012 (7)	0.0027 (6)	0.0031 (7)
C11	0.0429 (9)	0.0420 (9)	0.0400 (9)	−0.0129 (8)	0.0079 (7)	−0.0029 (7)
C17	0.0470 (10)	0.0433 (10)	0.0428 (9)	−0.0141 (8)	0.0099 (8)	−0.0105 (8)
C16	0.0369 (9)	0.0548 (11)	0.0397 (9)	−0.0081 (8)	0.0024 (7)	−0.0029 (8)
C4	0.0395 (9)	0.0588 (11)	0.0467 (9)	0.0047 (8)	0.0236 (8)	−0.0078 (8)
C21	0.042 (2)	0.035 (3)	0.045 (3)	−0.0074 (18)	0.021 (2)	−0.0099 (19)
C5	0.0462 (9)	0.0665 (12)	0.0398 (9)	−0.0038 (9)	0.0268 (8)	−0.0032 (9)
C22	0.050 (3)	0.0392 (18)	0.056 (2)	−0.0067 (19)	0.030 (2)	−0.0117 (19)
C26	0.061 (3)	0.046 (2)	0.049 (3)	−0.001 (2)	0.033 (3)	−0.005 (2)
C23	0.036 (2)	0.042 (2)	0.077 (4)	0.0046 (17)	0.019 (3)	0.002 (3)
C24	0.041 (3)	0.056 (4)	0.061 (3)	−0.010 (3)	0.007 (2)	0.009 (3)
C25	0.068 (4)	0.055 (3)	0.044 (3)	−0.009 (3)	0.019 (3)	0.004 (2)
C23a	0.031 (4)	0.100 (11)	0.136 (14)	−0.011 (5)	0.021 (7)	−0.080 (10)
Br3a	0.169 (2)	0.0481 (5)	0.131 (2)	0.0105 (7)	−0.063 (2)	0.0103 (7)
C21a	0.069 (8)	0.033 (5)	0.046 (7)	0.001 (4)	0.012 (5)	−0.005 (4)
C22a	0.072 (9)	0.111 (13)	0.057 (6)	−0.044 (8)	0.041 (6)	−0.042 (7)
C26a	0.056 (5)	0.089 (10)	0.043 (6)	0.026 (5)	0.019 (5)	−0.004 (6)
C25a	0.067 (10)	0.093 (14)	0.068 (9)	0.008 (7)	0.011 (6)	0.041 (10)
C24a	0.036 (5)	0.048 (5)	0.115 (14)	−0.002 (4)	−0.007 (7)	0.022 (9)

Geometric parameters (Å, º)

Fe1—N4	2.2319 (12)	C6—H4	1.1030
Fe1—N3	2.1869 (12)	C6—C5	1.385 (2)
Fe1—N5	2.1969 (13)	C10—H14	1.1030
Fe1—N6	2.2080 (13)	C10—C11	1.386 (3)
Fe1—N1	2.1101 (14)	C3—H1	1.1030
Fe1—N2	2.0553 (15)	C3—C4	1.385 (2)
Br3—C21	1.893 (5)	C15—H7	1.1030
S2—C2	1.6208 (17)	C15—C16	1.388 (2)
S1—C1	1.6087 (19)	C11—H15	1.1030
N4—C14	1.4754 (18)	C17—H9	1.1030
N4—C8	1.4818 (18)	C17—C16	1.390 (3)
N4—C20	1.4781 (18)	C16—H8	1.1030
N3—C7	1.3373 (18)	C4—H2	1.1030
N3—C3	1.3414 (19)	C4—C5	1.386 (3)
N5—C13	1.3409 (19)	C21—C22	1.367 (7)
N5—C9	1.3443 (19)	C21—C26	1.373 (7)
N6—C19	1.3412 (19)	C5—H3	1.1030
N6—C15	1.338 (2)	C22—H20	1.1030
N1—C1	1.162 (2)	C22—C23	1.385 (8)
N2—C2	1.161 (2)	C26—H28	1.1030
C19—C20	1.505 (2)	C26—C25	1.380 (7)
C19—C18	1.390 (2)	C23—H22	1.1030
C7—C8	1.509 (2)	C23—C24	1.378 (8)
C7—C6	1.394 (2)	C24—H24	1.1030
C13—C14	1.507 (2)	C24—C25	1.378 (7)
C13—C12	1.391 (2)	C25—H26	1.1030
C14—H18	1.1110	C23a—H21	1.1030
C14—H17	1.1110	C23a—C22a	1.3900
C8—H5	1.1110	C23a—C24a	1.3900
C8—H6	1.1110	Br3a—C21a	1.869 (8)
C20—H11	1.1110	C21a—C22a	1.3900
C20—H12	1.1110	C21a—C26a	1.3900
C18—H10	1.1030	C22a—H19	1.1030
C18—C17	1.384 (2)	C26a—H27	1.1030
C9—H13	1.1030	C26a—C25a	1.3900
C9—C10	1.389 (2)	C25a—H25	1.1030
C12—H16	1.1030	C25a—C24a	1.3900
C12—C11	1.387 (2)	C24a—H23	1.1030
N3—Fe1—N4	78.35 (4)	C11—C12—C13	119.03 (16)
N5—Fe1—N4	76.35 (4)	C11—C12—H16	120.48 (10)
N5—Fe1—N3	89.26 (4)	N1—C1—S1	179.47 (15)
N6—Fe1—N4	75.42 (4)	H4—C6—C7	120.41 (10)
N6—Fe1—N3	83.95 (5)	C5—C6—C7	119.17 (16)
N6—Fe1—N5	151.75 (5)	C5—C6—H4	120.41 (10)
N1—Fe1—N4	91.88 (5)	H14—C10—C9	120.72 (10)
N1—Fe1—N3	169.45 (5)	C11—C10—C9	118.56 (16)
N1—Fe1—N5	92.30 (5)	C11—C10—H14	120.72 (10)
N1—Fe1—N6	89.79 (5)	H1—C3—N3	118.56 (9)
N2—Fe1—N4	172.61 (5)	C4—C3—N3	122.89 (16)
N2—Fe1—N3	95.22 (5)	C4—C3—H1	118.56 (11)
N2—Fe1—N5	100.13 (6)	H7—C15—N6	118.71 (10)
N2—Fe1—N6	107.77 (5)	C16—C15—N6	122.59 (16)
N2—Fe1—N1	94.77 (6)	C16—C15—H7	118.71 (10)
C14—N4—Fe1	106.10 (9)	C10—C11—C12	119.03 (16)
C8—N4—Fe1	111.24 (8)	H15—C11—C12	120.49 (10)
C8—N4—C14	111.58 (12)	H15—C11—C10	120.49 (10)
C20—N4—Fe1	105.45 (8)	H9—C17—C18	120.43 (10)
C20—N4—C14	110.34 (11)	C16—C17—C18	119.13 (16)
C20—N4—C8	111.81 (12)	C16—C17—H9	120.43 (10)
C7—N3—Fe1	116.19 (9)	C17—C16—C15	118.49 (16)
C3—N3—Fe1	124.79 (11)	H8—C16—C15	120.76 (10)
C3—N3—C7	118.87 (13)	H8—C16—C17	120.76 (10)
C13—N5—Fe1	114.69 (10)	H2—C4—C3	120.86 (11)
C9—N5—Fe1	126.72 (11)	C5—C4—C3	118.28 (16)
C9—N5—C13	118.56 (13)	C5—C4—H2	120.86 (10)
C19—N6—Fe1	114.59 (10)	C22—C21—Br3	119.2 (5)
C15—N6—Fe1	126.71 (11)	C26—C21—Br3	117.6 (5)
C15—N6—C19	118.69 (14)	C26—C21—C22	123.2 (5)
C1—N1—Fe1	165.74 (14)	C4—C5—C6	119.13 (15)
C2—N2—Fe1	171.95 (14)	H3—C5—C6	120.44 (10)
C20—C19—N6	115.80 (13)	H3—C5—C4	120.44 (10)
C18—C19—N6	122.32 (14)	H20—C22—C21	121.5 (3)
C18—C19—C20	121.83 (14)	C23—C22—C21	117.0 (4)
C8—C7—N3	118.54 (12)	C23—C22—H20	121.5 (3)
C6—C7—N3	121.66 (14)	H28—C26—C21	121.0 (3)
C6—C7—C8	119.78 (14)	C25—C26—C21	118.0 (5)
C14—C13—N5	116.19 (13)	C25—C26—H28	121.0 (3)
C12—C13—N5	122.14 (14)	H22—C23—C22	119.0 (3)
C12—C13—C14	121.60 (14)	C24—C23—C22	122.0 (5)
C13—C14—N4	111.10 (12)	C24—C23—H22	119.0 (4)
H18—C14—N4	109.42 (8)	H24—C24—C23	120.7 (4)
H18—C14—C13	109.42 (8)	C25—C24—C23	118.5 (7)
H17—C14—N4	109.42 (8)	C25—C24—H24	120.7 (5)
H17—C14—C13	109.42 (8)	C24—C25—C26	121.1 (7)
H17—C14—H18	108.0	H26—C25—C26	119.4 (3)
C7—C8—N4	115.36 (12)	H26—C25—C24	119.4 (5)
H5—C8—N4	108.44 (8)	C22a—C23a—H21	120.0 (5)
H5—C8—C7	108.44 (8)	C24a—C23a—H21	120.0 (5)
H6—C8—N4	108.44 (8)	C24a—C23a—C22a	120.0
H6—C8—C7	108.44 (8)	C22a—C21a—Br3a	119.4
H6—C8—H5	107.5	C26a—C21a—Br3a	120.4
C19—C20—N4	110.76 (12)	C26a—C21a—C22a	120.0
H11—C20—N4	109.49 (8)	C21a—C22a—C23a	120.0
H11—C20—C19	109.49 (8)	H19—C22a—C23a	120.0 (5)
H12—C20—N4	109.49 (8)	H19—C22a—C21a	120.0 (5)
H12—C20—C19	109.49 (8)	H27—C26a—C21a	120.0 (5)
H12—C20—H11	108.1	C25a—C26a—C21a	120.0
H10—C18—C19	120.63 (9)	C25a—C26a—H27	120.0 (5)
C17—C18—C19	118.74 (16)	H25—C25a—C26a	120.0 (5)
C17—C18—H10	120.63 (10)	C24a—C25a—C26a	120.0
H13—C9—N5	118.66 (9)	C24a—C25a—H25	120.0 (5)
C10—C9—N5	122.68 (15)	C25a—C24a—C23a	120.0
C10—C9—H13	118.66 (10)	H23—C24a—C23a	120.0 (5)
N2—C2—S2	179.06 (16)	H23—C24a—C25a	120.0 (5)
H16—C12—C13	120.48 (10)
Fe1—N4—C14—C13	−42.56 (9)	C7—C8—N4—C20	113.57 (13)
Fe1—N4—C8—C7	−4.04 (9)	C7—C6—C5—C4	−0.07 (19)
Fe1—N4—C20—C19	45.27 (9)	C13—N5—C9—C10	−0.49 (16)
Fe1—N3—C7—C8	−5.85 (11)	C13—C14—N4—C8	78.76 (14)
Fe1—N3—C7—C6	175.85 (10)	C13—C14—N4—C20	−156.31 (12)
Fe1—N3—C3—C4	−175.47 (13)	C13—C12—C11—C10	−0.60 (18)
Fe1—N5—C13—C14	−5.23 (11)	C14—C13—N5—C9	176.47 (13)
Fe1—N5—C13—C12	178.01 (10)	C14—C13—C12—C11	−175.76 (15)
Fe1—N5—C9—C10	−178.56 (12)	C8—C7—N3—C3	178.42 (14)
Fe1—N6—C19—C20	1.12 (11)	C8—C7—C6—C5	−178.30 (15)
Fe1—N6—C19—C18	178.46 (10)	C20—C19—N6—C15	−178.31 (13)
Fe1—N6—C15—C16	−177.27 (13)	C20—C19—C18—C17	176.12 (15)
Br3—C21—C22—C23	−178.7 (4)	C18—C19—N6—C15	−0.97 (18)
Br3—C21—C26—C25	178.6 (3)	C18—C17—C16—C15	−1.0 (2)
N4—C14—C13—N5	33.48 (14)	C9—N5—C13—C12	−0.29 (16)
N4—C14—C13—C12	−149.74 (12)	C9—C10—C11—C12	−0.13 (19)
N4—C8—C7—N3	6.70 (16)	C6—C7—N3—C3	0.11 (18)
N4—C8—C7—C6	−174.96 (13)	C6—C5—C4—C3	0.1 (2)
N4—C20—C19—N6	−32.47 (14)	C21—C22—C23—C24	−0.8 (7)
N4—C20—C19—C18	150.18 (12)	C21—C26—C25—C24	1.2 (6)
N3—C7—C6—C5	−0.01 (17)	C22—C21—C26—C25	0.4 (7)
N3—C3—C4—C5	0.1 (2)	C22—C23—C24—C25	2.3 (7)
N5—C13—C12—C11	0.84 (17)	C26—C21—C22—C23	−0.6 (7)
N5—C9—C10—C11	0.70 (18)	C26—C25—C24—C23	−2.5 (7)
N6—C19—C18—C17	−1.06 (17)	C23a—C22a—C21a—Br3a	174.1 (3)
N6—C15—C16—C17	−1.11 (19)	C23a—C22a—C21a—C26a	0.0 (11)
C19—N6—C15—C16	2.08 (16)	C23a—C24a—C25a—C26a	−0.0 (11)
C19—C20—N4—C14	159.43 (12)	Br3a—C21a—C26a—C25a	−174.0 (3)
C19—C20—N4—C8	−75.76 (13)	C21a—C22a—C23a—C24a	0.0 (11)
C19—C18—C17—C16	1.99 (19)	C21a—C26a—C25a—C24a	0.0 (10)
C7—N3—C3—C4	−0.13 (17)	C22a—C23a—C24a—C25a	−0.0 (10)
C7—C8—N4—C14	−122.31 (13)	C22a—C21a—C26a—C25a	−0.0 (11)

Bis(thiocyanato-κN)[tris(pyridin-2-ylmethyl)amine-κ⁴N,N',N'',N''']iron(II) bromobenzene monosolvate (br_230K)

Crystal data

[Fe(NCS)2(C18H18N4)]·C6H5Br	F(000) = 1258.243
Mr = 619.39	Dx = 1.507 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
a = 15.1940 (4) Å	Cell parameters from 35116 reflections
b = 12.2919 (3) Å	θ = 2.1–30.6°
c = 15.5626 (4) Å	µ = 2.20 mm^−1
β = 110.062 (3)°	T = 230 K
V = 2730.16 (13) Å^3	Block, yellow
Z = 4	0.36 × 0.26 × 0.09 mm

Data collection

Rigaku XtaLAB Synergy-R diffractometer with a HyPix-Arc 100 detector	6781 independent reflections
Radiation source: micro-focus sealed X-ray tube, Mova (Mo) X-ray Source	5758 reflections with I ≥ 2σ(I)
Mirror monochromator	Rint = 0.021
Detector resolution: 10.0000 pixels mm^-1	θmax = 28.3°, θmin = 2.2°
ω scans	h = −20→20
Absorption correction: gaussian (CrysAlis PRO; Rigaku OD, 2025)	k = −16→16
Tmin = 0.338, Tmax = 1.000	l = −20→20
68518 measured reflections

Refinement

Refinement on F^2	60 constraints
Least-squares matrix: full	Primary atom site location: dual
R[F^2 > 2σ(F^2)] = 0.033	H-atom parameters constrained
wR(F^2) = 0.081	w = 1/[σ^2(Fo^2) + (0.032P)^2 + 1.4297P] where P = (Fo^2 + 2Fc^2)/3
S = 1.03	(Δ/σ)max = 0.001
6781 reflections	Δρmax = 0.90 e Å^−3
358 parameters	Δρmin = −0.73 e Å^−3
264 restraints

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Fe1	0.648702 (15)	0.317621 (18)	0.301956 (14)	0.03324 (7)
Br3	0.64663 (17)	0.02690 (10)	0.55410 (12)	0.0874 (5)	0.696 (4)
S2	0.46632 (3)	0.00423 (4)	0.15865 (4)	0.05309 (13)
S1	0.74381 (6)	0.30545 (6)	0.03460 (4)	0.0909 (3)
N3	0.60360 (9)	0.33336 (11)	0.42135 (9)	0.0358 (3)
N4	0.73908 (9)	0.45463 (10)	0.37896 (8)	0.0328 (3)
N5	0.77803 (9)	0.23628 (11)	0.38938 (8)	0.0352 (3)
N6	0.56240 (9)	0.46565 (11)	0.25418 (9)	0.0371 (3)
N1	0.70032 (12)	0.33302 (13)	0.19239 (10)	0.0486 (4)
N2	0.56584 (12)	0.18515 (14)	0.24842 (11)	0.0547 (4)
C7	0.64358 (10)	0.41331 (13)	0.47991 (10)	0.0344 (3)
C19	0.61068 (11)	0.55917 (13)	0.27061 (10)	0.0360 (3)
C13	0.85114 (11)	0.30304 (13)	0.42598 (11)	0.0368 (3)
C14	0.83665 (11)	0.42036 (13)	0.39623 (12)	0.0402 (4)
H12	0.85370 (11)	0.43100 (13)	0.33346 (12)	0.0483 (4)*
H11	0.88435 (11)	0.47220 (13)	0.44982 (12)	0.0483 (4)*
C8	0.72215 (12)	0.47735 (14)	0.46534 (11)	0.0414 (4)
H5	0.78717 (12)	0.46058 (14)	0.52282 (11)	0.0496 (4)*
H6	0.70666 (12)	0.56461 (14)	0.46739 (11)	0.0496 (4)*
C9	0.78883 (13)	0.12990 (13)	0.41003 (11)	0.0408 (4)
H7	0.72920 (13)	0.07542 (13)	0.38052 (11)	0.0489 (4)*
C2	0.52474 (11)	0.10885 (14)	0.21163 (12)	0.0411 (4)
C20	0.71508 (11)	0.54874 (13)	0.31622 (12)	0.0405 (3)
H00e	0.74298 (11)	0.62359 (13)	0.35481 (12)	0.0486 (4)*
H00f	0.74795 (11)	0.53886 (13)	0.26371 (12)	0.0486 (4)*
C12	0.93717 (12)	0.26575 (15)	0.48465 (12)	0.0455 (4)
H10	0.99527 (12)	0.32227 (15)	0.51412 (12)	0.0546 (5)*
C3	0.53542 (12)	0.27430 (16)	0.43557 (12)	0.0460 (4)
H1	0.50277 (12)	0.20909 (16)	0.38744 (12)	0.0552 (5)*
C18	0.56798 (13)	0.65929 (14)	0.24395 (12)	0.0457 (4)
H16	0.60910 (13)	0.73427 (14)	0.25955 (12)	0.0548 (5)*
C10	0.87263 (14)	0.08649 (15)	0.46729 (12)	0.0499 (4)
H8	0.87904 (14)	−0.00062 (15)	0.48225 (12)	0.0599 (5)*
C1	0.71835 (13)	0.32239 (14)	0.12640 (12)	0.0448 (4)
C6	0.61640 (13)	0.43642 (17)	0.55474 (12)	0.0481 (4)
H4	0.65003 (13)	0.50227 (17)	0.60173 (12)	0.0577 (5)*
C15	0.46961 (12)	0.46958 (16)	0.21177 (12)	0.0472 (4)
H13	0.42980 (12)	0.39366 (16)	0.20055 (12)	0.0567 (5)*
C11	0.94808 (14)	0.15553 (16)	0.50520 (13)	0.0515 (4)
H9	1.01512 (14)	0.12379 (16)	0.55056 (13)	0.0618 (5)*
C17	0.47235 (14)	0.66262 (17)	0.19723 (14)	0.0551 (5)
H15	0.43719 (14)	0.74007 (17)	0.17315 (14)	0.0661 (6)*
C16	0.42180 (14)	0.56623 (18)	0.18142 (13)	0.0556 (5)
H14	0.34602 (14)	0.56639 (18)	0.14587 (13)	0.0667 (6)*
C4	0.50480 (14)	0.29228 (19)	0.50816 (14)	0.0573 (5)
H2	0.44917 (14)	0.24244 (19)	0.51746 (14)	0.0688 (6)*
C21	0.7035 (4)	0.1253 (4)	0.6479 (4)	0.0671 (6)	0.696 (4)
C5	0.54622 (15)	0.3750 (2)	0.56891 (14)	0.0594 (5)
H3	0.52385 (15)	0.3915 (2)	0.62730 (14)	0.0713 (6)*
C26	0.6863 (3)	0.1092 (4)	0.7292 (4)	0.0671 (6)	0.696 (4)
H26	0.6406 (3)	0.0435 (4)	0.7360 (4)	0.0805 (7)*	0.696 (4)
C22	0.7616 (4)	0.2082 (4)	0.6389 (3)	0.0671 (6)	0.696 (4)
H18	0.7767 (4)	0.2181 (4)	0.5755 (3)	0.0805 (7)*	0.696 (4)
C23	0.7996 (3)	0.2772 (4)	0.7109 (4)	0.0671 (6)	0.696 (4)
H20	0.8434 (3)	0.3448 (4)	0.7040 (4)	0.0805 (7)*	0.696 (4)
C24	0.7840 (3)	0.2633 (4)	0.7901 (3)	0.0671 (6)	0.696 (4)
H22	0.8155 (3)	0.3197 (4)	0.8465 (3)	0.0805 (7)*	0.696 (4)
C25	0.7289 (3)	0.1793 (4)	0.8014 (3)	0.0671 (6)	0.696 (4)
H24	0.7190 (3)	0.1678 (4)	0.8671 (3)	0.0805 (7)*	0.696 (4)
C22a	0.7401 (4)	0.1855 (5)	0.6150 (3)	0.0509 (18)	0.304 (4)
H17	0.7320 (4)	0.1743 (5)	0.5430 (3)	0.061 (2)*	0.304 (4)
Br3a	0.5946 (3)	0.01489 (12)	0.5938 (3)	0.1274 (13)	0.304 (4)
C21a	0.6916 (5)	0.1188 (5)	0.6555 (3)	0.0439 (18)	0.304 (4)
C26a	0.7018 (4)	0.1331 (6)	0.7470 (3)	0.057 (2)	0.304 (4)
H25	0.6636 (4)	0.0806 (6)	0.7788 (3)	0.068 (2)*	0.304 (4)
C25a	0.7605 (4)	0.2141 (6)	0.7980 (3)	0.066 (2)	0.304 (4)
H23	0.7686 (4)	0.2253 (6)	0.8700 (3)	0.079 (2)*	0.304 (4)
C23a	0.7988 (3)	0.2665 (5)	0.6660 (5)	0.065 (2)	0.304 (4)
H19	0.8370 (3)	0.3189 (5)	0.6342 (5)	0.078 (2)*	0.304 (4)
C24a	0.8091 (4)	0.2808 (4)	0.7575 (5)	0.0579 (19)	0.304 (4)
H21	0.8552 (4)	0.3444 (4)	0.7977 (5)	0.069 (2)*	0.304 (4)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Fe1	0.03626 (12)	0.03280 (12)	0.02954 (11)	−0.00229 (9)	0.00985 (9)	−0.00080 (8)
Br3	0.1201 (7)	0.0560 (3)	0.0754 (4)	0.0034 (3)	0.0199 (5)	−0.0066 (2)
S2	0.0446 (2)	0.0484 (3)	0.0703 (3)	−0.0121 (2)	0.0250 (2)	−0.0173 (2)
S1	0.1482 (7)	0.0896 (5)	0.0557 (3)	0.0587 (5)	0.0617 (4)	0.0282 (3)
N3	0.0348 (6)	0.0403 (7)	0.0331 (6)	−0.0043 (5)	0.0126 (5)	0.0008 (5)
N4	0.0328 (6)	0.0303 (6)	0.0344 (6)	−0.0038 (5)	0.0105 (5)	0.0021 (5)
N5	0.0385 (7)	0.0341 (7)	0.0321 (6)	−0.0007 (5)	0.0109 (5)	0.0009 (5)
N6	0.0383 (7)	0.0363 (7)	0.0323 (6)	0.0004 (5)	0.0066 (5)	−0.0007 (5)
N1	0.0653 (9)	0.0483 (8)	0.0380 (7)	0.0073 (7)	0.0252 (7)	0.0031 (6)
N2	0.0568 (9)	0.0502 (9)	0.0526 (9)	−0.0153 (7)	0.0128 (7)	−0.0129 (7)
C7	0.0356 (7)	0.0382 (8)	0.0292 (7)	0.0022 (6)	0.0107 (6)	0.0014 (6)
C19	0.0413 (8)	0.0329 (8)	0.0327 (7)	0.0014 (6)	0.0113 (6)	0.0031 (6)
C13	0.0349 (8)	0.0374 (8)	0.0368 (7)	0.0013 (6)	0.0108 (6)	0.0005 (6)
C14	0.0337 (7)	0.0369 (8)	0.0488 (9)	−0.0043 (6)	0.0126 (7)	0.0035 (7)
C8	0.0442 (9)	0.0424 (9)	0.0366 (8)	−0.0091 (7)	0.0128 (7)	−0.0061 (7)
C9	0.0523 (9)	0.0330 (8)	0.0360 (8)	0.0000 (7)	0.0139 (7)	−0.0001 (6)
C2	0.0376 (8)	0.0429 (9)	0.0428 (8)	−0.0051 (7)	0.0138 (7)	−0.0061 (7)
C20	0.0415 (8)	0.0328 (8)	0.0460 (9)	−0.0040 (6)	0.0136 (7)	0.0069 (7)
C12	0.0368 (8)	0.0474 (10)	0.0468 (9)	0.0062 (7)	0.0072 (7)	−0.0011 (8)
C3	0.0402 (8)	0.0527 (10)	0.0474 (9)	−0.0092 (7)	0.0181 (7)	0.0043 (8)
C18	0.0528 (10)	0.0370 (9)	0.0454 (9)	0.0075 (7)	0.0145 (8)	0.0074 (7)
C10	0.0635 (11)	0.0383 (9)	0.0451 (9)	0.0124 (8)	0.0152 (8)	0.0039 (7)
C1	0.0602 (10)	0.0414 (9)	0.0355 (8)	0.0146 (8)	0.0200 (7)	0.0081 (7)
C6	0.0526 (10)	0.0588 (11)	0.0367 (8)	0.0032 (8)	0.0201 (7)	−0.0045 (8)
C15	0.0414 (9)	0.0501 (10)	0.0412 (8)	0.0000 (7)	0.0026 (7)	−0.0027 (7)
C11	0.0498 (10)	0.0501 (10)	0.0480 (10)	0.0154 (8)	0.0081 (8)	0.0027 (8)
C17	0.0564 (11)	0.0518 (11)	0.0522 (10)	0.0172 (9)	0.0124 (9)	0.0116 (8)
C16	0.0450 (10)	0.0628 (12)	0.0483 (10)	0.0109 (9)	0.0024 (8)	0.0034 (9)
C4	0.0495 (10)	0.0737 (13)	0.0584 (11)	−0.0050 (9)	0.0309 (9)	0.0111 (10)
C21	0.0622 (11)	0.0615 (11)	0.0737 (12)	0.0038 (8)	0.0182 (9)	−0.0083 (9)
C5	0.0590 (11)	0.0818 (15)	0.0488 (10)	0.0038 (10)	0.0331 (9)	0.0040 (10)
C26	0.0647 (10)	0.0593 (10)	0.0802 (15)	0.0043 (7)	0.0285 (11)	0.0090 (10)
C22	0.0639 (12)	0.0776 (14)	0.0617 (11)	0.0109 (10)	0.0240 (9)	0.0020 (9)
C23	0.0566 (9)	0.0678 (10)	0.0771 (15)	0.0017 (8)	0.0230 (10)	0.0096 (11)
C24	0.0613 (11)	0.0634 (11)	0.0679 (12)	0.0029 (8)	0.0110 (9)	−0.0036 (9)
C25	0.0712 (13)	0.0710 (14)	0.0591 (10)	0.0125 (10)	0.0223 (9)	0.0061 (8)
C22a	0.049 (4)	0.074 (4)	0.039 (3)	0.017 (3)	0.026 (2)	0.036 (3)
Br3a	0.151 (2)	0.0660 (7)	0.1218 (16)	−0.0227 (9)	−0.0096 (16)	−0.0013 (8)
C21a	0.069 (4)	0.030 (3)	0.035 (3)	0.015 (2)	0.022 (2)	0.0235 (19)
C26a	0.059 (4)	0.080 (5)	0.038 (3)	−0.029 (3)	0.026 (3)	−0.001 (3)
C25a	0.053 (4)	0.073 (5)	0.076 (4)	−0.024 (3)	0.027 (3)	−0.012 (3)
C23a	0.034 (3)	0.079 (4)	0.072 (4)	0.004 (3)	0.007 (3)	0.033 (3)
C24a	0.041 (3)	0.055 (4)	0.069 (4)	−0.003 (2)	0.008 (3)	0.013 (3)

Geometric parameters (Å, º)

Fe1—N3	2.1985 (13)	C18—H16	1.0930
Fe1—N4	2.2425 (13)	C18—C17	1.384 (3)
Fe1—N5	2.2086 (13)	C10—H8	1.0930
Fe1—N6	2.2168 (14)	C10—C11	1.385 (3)
Fe1—N1	2.1157 (15)	C6—H4	1.0930
Fe1—N2	2.0521 (16)	C6—C5	1.385 (3)
Br3—C21	1.865 (4)	C15—H13	1.0930
S2—C2	1.6184 (18)	C15—C16	1.388 (3)
S1—C1	1.6166 (18)	C11—H9	1.0930
N3—C7	1.336 (2)	C17—H15	1.0930
N3—C3	1.344 (2)	C17—C16	1.387 (3)
N4—C14	1.474 (2)	C16—H14	1.0930
N4—C8	1.479 (2)	C4—H2	1.0930
N4—C20	1.4766 (19)	C4—C5	1.384 (3)
N5—C13	1.341 (2)	C21—C26	1.392 (6)
N5—C9	1.343 (2)	C21—C22	1.386 (6)
N6—C19	1.340 (2)	C5—H3	1.0930
N6—C15	1.337 (2)	C26—H26	1.0930
N1—C1	1.157 (2)	C26—C25	1.387 (6)
N2—C2	1.163 (2)	C22—H18	1.0930
C7—C8	1.510 (2)	C22—C23	1.366 (6)
C7—C6	1.392 (2)	C23—H20	1.0930
C19—C20	1.505 (2)	C23—C24	1.343 (6)
C19—C18	1.387 (2)	C24—H22	1.0930
C13—C14	1.507 (2)	C24—C25	1.378 (6)
C13—C12	1.390 (2)	C25—H24	1.0930
C14—H12	1.1010	C22a—H17	1.0930
C14—H11	1.1010	C22a—C21a	1.3900
C8—H5	1.1010	C22a—C23a	1.3900
C8—H6	1.1010	Br3a—C21a	1.937 (4)
C9—H7	1.0930	C21a—C26a	1.3900
C9—C10	1.386 (2)	C26a—H25	1.0930
C20—H00e	1.1010	C26a—C25a	1.3900
C20—H00f	1.1010	C25a—H23	1.0930
C12—H10	1.0930	C25a—C24a	1.3900
C12—C11	1.389 (3)	C23a—H19	1.0930
C3—H1	1.0930	C23a—C24a	1.3900
C3—C4	1.379 (3)	C24a—H21	1.0930
N4—Fe1—N3	78.08 (5)	C4—C3—N3	122.95 (18)
N5—Fe1—N3	89.35 (5)	C4—C3—H1	118.52 (12)
N5—Fe1—N4	76.02 (5)	H16—C18—C19	120.58 (10)
N6—Fe1—N3	83.76 (5)	C17—C18—C19	118.84 (17)
N6—Fe1—N4	75.29 (5)	C17—C18—H16	120.58 (11)
N6—Fe1—N5	151.30 (5)	H8—C10—C9	120.61 (11)
N1—Fe1—N3	169.28 (6)	C11—C10—C9	118.78 (17)
N1—Fe1—N4	92.02 (6)	C11—C10—H8	120.61 (11)
N1—Fe1—N5	92.26 (5)	N1—C1—S1	179.07 (16)
N1—Fe1—N6	89.79 (5)	H4—C6—C7	120.41 (11)
N2—Fe1—N3	95.00 (6)	C5—C6—C7	119.18 (18)
N2—Fe1—N4	172.22 (6)	C5—C6—H4	120.41 (12)
N2—Fe1—N5	100.55 (6)	H13—C15—N6	118.69 (10)
N2—Fe1—N6	107.77 (6)	C16—C15—N6	122.62 (18)
N2—Fe1—N1	95.12 (7)	C16—C15—H13	118.69 (12)
C7—N3—Fe1	116.13 (10)	C10—C11—C12	118.92 (17)
C3—N3—Fe1	124.96 (12)	H9—C11—C12	120.54 (11)
C3—N3—C7	118.74 (14)	H9—C11—C10	120.54 (11)
C14—N4—Fe1	106.02 (9)	H15—C17—C18	120.48 (11)
C8—N4—Fe1	111.22 (9)	C16—C17—C18	119.04 (17)
C8—N4—C14	111.45 (13)	C16—C17—H15	120.48 (11)
C20—N4—Fe1	105.54 (9)	C17—C16—C15	118.51 (17)
C20—N4—C14	110.43 (12)	H14—C16—C15	120.75 (12)
C20—N4—C8	111.87 (13)	H14—C16—C17	120.75 (11)
C13—N5—Fe1	114.65 (10)	H2—C4—C3	120.81 (12)
C9—N5—Fe1	126.73 (11)	C5—C4—C3	118.38 (18)
C9—N5—C13	118.61 (14)	C5—C4—H2	120.81 (11)
C19—N6—Fe1	114.71 (10)	C26—C21—Br3	116.0 (4)
C15—N6—Fe1	126.69 (12)	C22—C21—Br3	122.5 (4)
C15—N6—C19	118.60 (15)	C22—C21—C26	121.5 (4)
C1—N1—Fe1	166.16 (16)	C4—C5—C6	119.11 (17)
C2—N2—Fe1	172.31 (16)	H3—C5—C6	120.45 (12)
C8—C7—N3	118.61 (13)	H3—C5—C4	120.45 (11)
C6—C7—N3	121.65 (15)	H26—C26—C21	121.1 (3)
C6—C7—C8	119.72 (15)	C25—C26—C21	117.8 (4)
C20—C19—N6	115.87 (14)	C25—C26—H26	121.1 (3)
C18—C19—N6	122.33 (15)	H18—C22—C21	120.7 (3)
C18—C19—C20	121.74 (15)	C23—C22—C21	118.5 (4)
C14—C13—N5	116.27 (14)	C23—C22—H18	120.7 (3)
C12—C13—N5	122.17 (16)	H20—C23—C22	119.5 (3)
C12—C13—C14	121.49 (15)	C24—C23—C22	121.1 (4)
C13—C14—N4	111.16 (13)	C24—C23—H20	119.5 (3)
H12—C14—N4	109.40 (8)	H22—C24—C23	119.4 (3)
H12—C14—C13	109.40 (9)	C25—C24—C23	121.2 (4)
H11—C14—N4	109.40 (8)	C25—C24—H22	119.4 (3)
H11—C14—C13	109.40 (9)	C24—C25—C26	119.8 (4)
H11—C14—H12	108.0	H24—C25—C26	120.1 (3)
C7—C8—N4	115.51 (13)	H24—C25—C24	120.1 (3)
H5—C8—N4	108.40 (8)	C21a—C22a—H17	120.0 (2)
H5—C8—C7	108.40 (9)	C23a—C22a—H17	120.0 (2)
H6—C8—N4	108.40 (8)	C23a—C22a—C21a	120.0
H6—C8—C7	108.40 (9)	Br3a—C21a—C22a	126.6 (4)
H6—C8—H5	107.5	C26a—C21a—C22a	120.0
H7—C9—N5	118.71 (10)	C26a—C21a—Br3a	112.9 (4)
C10—C9—N5	122.58 (17)	H25—C26a—C21a	120.0 (2)
C10—C9—H7	118.71 (11)	C25a—C26a—C21a	120.0
N2—C2—S2	178.81 (17)	C25a—C26a—H25	120.0 (2)
C19—C20—N4	111.10 (13)	H23—C25a—C26a	120.0 (2)
H00e—C20—N4	109.42 (8)	C24a—C25a—C26a	120.0
H00e—C20—C19	109.42 (9)	C24a—C25a—H23	120.0 (2)
H00f—C20—N4	109.42 (9)	H19—C23a—C22a	120.0
H00f—C20—C19	109.42 (9)	C24a—C23a—C22a	120.0
H00f—C20—H00e	108.0	C24a—C23a—H19	120.0
H10—C12—C13	120.53 (11)	C23a—C24a—C25a	120.0
C11—C12—C13	118.94 (17)	H21—C24a—C25a	120.0 (2)
C11—C12—H10	120.53 (11)	H21—C24a—C23a	120.0 (2)
H1—C3—N3	118.52 (10)
Fe1—N3—C7—C8	−6.32 (12)	C19—C20—N4—C8	−76.29 (15)
Fe1—N3—C7—C6	175.55 (12)	C19—C18—C17—C16	2.3 (2)
Fe1—N3—C3—C4	−175.17 (15)	C13—N5—C9—C10	−0.30 (17)
Fe1—N4—C14—C13	−42.98 (9)	C13—C14—N4—C8	78.17 (15)
Fe1—N4—C8—C7	−5.40 (10)	C13—C14—N4—C20	−156.84 (14)
Fe1—N4—C20—C19	44.80 (10)	C13—C12—C11—C10	−0.6 (2)
Fe1—N5—C13—C14	−4.81 (11)	C14—C13—N5—C9	176.65 (14)
Fe1—N5—C13—C12	178.26 (11)	C14—C13—C12—C11	−176.03 (17)
Fe1—N5—C9—C10	−178.65 (13)	C8—C7—N3—C3	178.20 (15)
Fe1—N6—C19—C20	1.52 (12)	C8—C7—C6—C5	−178.05 (17)
Fe1—N6—C19—C18	178.91 (11)	C9—N5—C13—C12	−0.29 (17)
Fe1—N6—C15—C16	−177.71 (15)	C9—C10—C11—C12	0.1 (2)
Br3—C21—C26—C25	178.6 (3)	C20—C19—N6—C15	−178.40 (14)
Br3—C21—C22—C23	179.4 (3)	C20—C19—C18—C17	176.03 (17)
N3—C7—C8—N4	7.99 (15)	C3—N3—C7—C6	0.07 (18)
N3—C7—C6—C5	0.06 (19)	C3—C4—C5—C6	0.1 (2)
N3—C3—C4—C5	0.1 (2)	C18—C19—N6—C15	−1.01 (19)
N4—C14—C13—N5	33.54 (16)	C18—C17—C16—C15	−1.2 (2)
N4—C14—C13—C12	−149.50 (14)	C21—C26—C25—C24	1.9 (4)
N4—C8—C7—C6	−173.84 (14)	C21—C22—C23—C24	2.3 (5)
N4—C20—C19—N6	−32.49 (16)	C26—C21—C22—C23	−2.4 (6)
N4—C20—C19—C18	150.10 (13)	C26—C25—C24—C23	−2.0 (4)
N5—C13—C12—C11	0.75 (19)	C22—C21—C26—C25	0.3 (5)
N5—C9—C10—C11	0.4 (2)	C22—C23—C24—C25	−0.2 (5)
N6—C19—C18—C17	−1.21 (19)	C22a—C21a—C26a—C25a	0.0 (5)
N6—C15—C16—C17	−1.1 (2)	C22a—C23a—C24a—C25a	−0.0 (6)
C7—N3—C3—C4	−0.13 (18)	Br3a—C21a—C22a—C23a	171.3 (2)
C7—C8—N4—C14	−123.47 (14)	Br3a—C21a—C26a—C25a	−172.4 (2)
C7—C8—N4—C20	112.35 (15)	C21a—C22a—C23a—C24a	0.0 (5)
C7—C6—C5—C4	−0.1 (2)	C21a—C26a—C25a—C24a	−0.0 (6)
C19—N6—C15—C16	2.20 (18)	C26a—C21a—C22a—C23a	−0.0 (5)
C19—C20—N4—C14	158.96 (13)	C26a—C25a—C24a—C23a	0.0 (5)

Bis(thiocyanato-κN)[tris(pyridin-2-ylmethyl)amine-κ⁴N,N',N'',N''']iron(II) bromobenzene monosolvate (br_270K)

Crystal data

[Fe(NCS)2(C18H18N4)]·C6H5Br	F(000) = 1258.243
Mr = 619.39	Dx = 1.493 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
a = 15.2951 (5) Å	Cell parameters from 30848 reflections
b = 12.3099 (3) Å	θ = 2.1–28.9°
c = 15.5994 (5) Å	µ = 2.18 mm^−1
β = 110.210 (4)°	T = 270 K
V = 2756.25 (16) Å^3	Block, yellow
Z = 4	0.36 × 0.26 × 0.09 mm

Data collection

Rigaku XtaLAB Synergy-R diffractometer with a HyPix-Arc 100 detector	6846 independent reflections
Radiation source: micro-focus sealed X-ray tube, Mova (Mo) X-ray Source	5548 reflections with I ≥ 2σ(I)
Mirror monochromator	Rint = 0.019
Detector resolution: 10.0000 pixels mm^-1	θmax = 28.3°, θmin = 2.2°
ω scans	h = −20→20
Absorption correction: gaussian (CrysAlis PRO; Rigaku OD, 2025)	k = −16→16
Tmin = 0.338, Tmax = 1.000	l = −20→20
68934 measured reflections

Refinement

Refinement on F^2	56 constraints
Least-squares matrix: full	Primary atom site location: dual
R[F^2 > 2σ(F^2)] = 0.029	H-atom parameters constrained
wR(F^2) = 0.077	w = 1/[σ^2(Fo^2) + (0.0341P)^2 + 0.6102P] where P = (Fo^2 + 2Fc^2)/3
S = 1.05	(Δ/σ)max = −0.001
6846 reflections	Δρmax = 0.46 e Å^−3
406 parameters	Δρmin = −0.37 e Å^−3
34 restraints

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Fe1	0.649931 (14)	0.318249 (16)	0.301843 (13)	0.04100 (7)
Br3	0.65196 (15)	0.03168 (13)	0.55558 (10)	0.1028 (4)	0.582 (3)
S2	0.46841 (7)	0.00544 (9)	0.16241 (8)	0.06669 (14)
S1	0.74466 (10)	0.30986 (11)	0.03635 (8)	0.1121 (3)
N4	0.73971 (8)	0.45538 (9)	0.37922 (8)	0.0406 (2)
N3	0.60511 (8)	0.33384 (10)	0.42131 (8)	0.0441 (3)
N5	0.77928 (8)	0.23757 (9)	0.38911 (7)	0.0433 (3)
N6	0.56364 (8)	0.46609 (10)	0.25428 (8)	0.0458 (3)
N1	0.70102 (11)	0.33392 (12)	0.19234 (9)	0.0593 (3)
C7	0.64510 (9)	0.41353 (12)	0.47971 (9)	0.0431 (3)
C19	0.61138 (10)	0.55972 (12)	0.27169 (9)	0.0446 (3)
N2	0.56721 (11)	0.18617 (13)	0.24843 (10)	0.0664 (4)
C13	0.85197 (10)	0.30468 (12)	0.42543 (10)	0.0453 (3)
C14	0.83654 (10)	0.42183 (12)	0.39571 (11)	0.0498 (3)
H12	0.85251 (10)	0.43266 (12)	0.33328 (11)	0.0597 (4)*
H11	0.88370 (10)	0.47337 (12)	0.44849 (11)	0.0597 (4)*
C8	0.72340 (11)	0.47674 (13)	0.46570 (10)	0.0518 (4)
H5	0.78746 (11)	0.45878 (13)	0.52227 (10)	0.0622 (4)*
H6	0.70905 (11)	0.56317 (13)	0.46886 (10)	0.0622 (4)*
C9	0.79062 (11)	0.13166 (12)	0.40979 (10)	0.0506 (3)
H7	0.73190 (11)	0.07757 (12)	0.38099 (10)	0.0607 (4)*
C20	0.71505 (10)	0.54980 (12)	0.31701 (11)	0.0506 (3)
H17	0.74232 (10)	0.62373 (12)	0.35555 (11)	0.0607 (4)*
H18	0.74721 (10)	0.54092 (12)	0.26492 (11)	0.0607 (4)*
C18	0.56832 (12)	0.65974 (13)	0.24555 (11)	0.0567 (4)
H16	0.60841 (12)	0.73421 (13)	0.26153 (11)	0.0681 (5)*
C2	0.52591 (10)	0.11017 (13)	0.21230 (11)	0.0499 (3)
C12	0.93768 (11)	0.26752 (14)	0.48338 (11)	0.0565 (4)
H10	0.99501 (11)	0.32346 (14)	0.51221 (11)	0.0678 (5)*
C1	0.71878 (12)	0.32403 (13)	0.12652 (11)	0.0550 (4)
C3	0.53712 (11)	0.27530 (15)	0.43516 (12)	0.0575 (4)
H1	0.50482 (11)	0.21080 (15)	0.38753 (12)	0.0690 (5)*
C10	0.87422 (13)	0.08837 (14)	0.46645 (11)	0.0616 (4)
H8	0.88097 (13)	0.00217 (14)	0.48112 (11)	0.0739 (5)*
C6	0.61791 (12)	0.43664 (16)	0.55431 (11)	0.0612 (4)
H4	0.65130 (12)	0.50149 (16)	0.60108 (11)	0.0735 (5)*
C15	0.47153 (11)	0.46977 (15)	0.21130 (11)	0.0577 (4)
H13	0.43270 (11)	0.39435 (15)	0.19896 (11)	0.0692 (5)*
C11	0.94875 (13)	0.15765 (15)	0.50379 (12)	0.0639 (4)
H9	1.01506 (13)	0.12652 (15)	0.54847 (12)	0.0767 (5)*
C16	0.42370 (13)	0.56567 (17)	0.18190 (12)	0.0678 (5)
H14	0.34906 (13)	0.56533 (17)	0.14645 (12)	0.0813 (6)*
C17	0.47325 (13)	0.66247 (16)	0.19874 (13)	0.0667 (5)
H15	0.43806 (13)	0.73898 (16)	0.17560 (13)	0.0800 (6)*
C4	0.50663 (13)	0.29372 (18)	0.50738 (14)	0.0719 (5)
H2	0.45157 (13)	0.24476 (18)	0.51631 (14)	0.0863 (6)*
C5	0.54779 (14)	0.37581 (19)	0.56795 (13)	0.0750 (5)
H3	0.52554 (14)	0.39248 (19)	0.62544 (13)	0.0901 (7)*
C21	0.7058 (4)	0.1240 (4)	0.6474 (3)	0.0596 (13)	0.582 (3)
C26	0.6883 (4)	0.1098 (4)	0.7284 (4)	0.0718 (15)	0.582 (3)
H28	0.6441 (4)	0.0438 (4)	0.7347 (4)	0.0861 (18)*	0.582 (3)
C23	0.8017 (3)	0.2792 (3)	0.7121 (3)	0.085 (2)	0.582 (3)
H22	0.8459 (3)	0.3452 (3)	0.7057 (3)	0.102 (2)*	0.582 (3)
C22	0.7625 (4)	0.2087 (4)	0.6392 (3)	0.0741 (15)	0.582 (3)
H20	0.7761 (4)	0.2198 (4)	0.5761 (3)	0.0889 (18)*	0.582 (3)
C24	0.7842 (3)	0.2649 (3)	0.7930 (2)	0.0708 (12)	0.582 (3)
H24	0.8148 (3)	0.3198 (3)	0.8498 (2)	0.0850 (15)*	0.582 (3)
C25	0.7275 (4)	0.1802 (4)	0.8012 (2)	0.0809 (14)	0.582 (3)
H26	0.7139 (4)	0.1692 (4)	0.8643 (2)	0.0971 (17)*	0.582 (3)
C22a	0.7366 (6)	0.1781 (9)	0.6183 (4)	0.100 (4)	0.418 (3)
H19	0.7282 (6)	0.1625 (9)	0.5475 (4)	0.120 (4)*	0.418 (3)
Br3a	0.6034 (3)	0.01163 (18)	0.5831 (2)	0.2060 (12)	0.418 (3)
C21a	0.6867 (6)	0.1173 (7)	0.6609 (5)	0.072 (2)	0.418 (3)
C26a	0.6975 (5)	0.1373 (7)	0.7516 (5)	0.079 (2)	0.418 (3)
H27	0.6587 (5)	0.0899 (7)	0.7848 (5)	0.095 (3)*	0.418 (3)
C25a	0.7581 (5)	0.2181 (7)	0.7999 (3)	0.113 (4)	0.418 (3)
H25	0.7665 (5)	0.2336 (7)	0.8706 (3)	0.136 (5)*	0.418 (3)
C23a	0.7972 (4)	0.2589 (8)	0.6665 (6)	0.129 (5)	0.418 (3)
H21	0.8360 (4)	0.3063 (8)	0.6333 (6)	0.155 (6)*	0.418 (3)
C24a	0.8079 (4)	0.2789 (5)	0.7573 (6)	0.085 (3)	0.418 (3)
H23	0.8551 (4)	0.3418 (5)	0.7948 (6)	0.102 (4)*	0.418 (3)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Fe1	0.04470 (12)	0.03974 (11)	0.03654 (11)	−0.00324 (8)	0.01146 (8)	−0.00148 (8)
Br3	0.1457 (7)	0.0685 (4)	0.0871 (4)	0.0053 (4)	0.0312 (4)	−0.0065 (3)
S2	0.0569 (2)	0.0589 (3)	0.0900 (4)	−0.0167 (2)	0.0327 (2)	−0.0228 (2)
S1	0.1817 (7)	0.1117 (5)	0.0690 (3)	0.0726 (5)	0.0764 (4)	0.0360 (3)
N4	0.0406 (6)	0.0368 (6)	0.0431 (6)	−0.0046 (5)	0.0129 (5)	0.0022 (5)
N3	0.0436 (6)	0.0490 (7)	0.0405 (6)	−0.0052 (5)	0.0156 (5)	0.0013 (5)
N5	0.0470 (6)	0.0406 (6)	0.0405 (6)	0.0001 (5)	0.0128 (5)	0.0017 (5)
N6	0.0474 (6)	0.0439 (7)	0.0405 (6)	0.0009 (5)	0.0083 (5)	−0.0005 (5)
N1	0.0778 (9)	0.0600 (8)	0.0468 (7)	0.0087 (7)	0.0301 (7)	0.0035 (6)
C7	0.0445 (7)	0.0465 (7)	0.0367 (6)	0.0034 (6)	0.0122 (6)	0.0019 (6)
C19	0.0509 (8)	0.0403 (7)	0.0404 (7)	0.0024 (6)	0.0130 (6)	0.0045 (6)
N2	0.0705 (9)	0.0589 (9)	0.0632 (9)	−0.0198 (7)	0.0148 (7)	−0.0155 (7)
C13	0.0435 (7)	0.0444 (8)	0.0456 (7)	0.0016 (6)	0.0124 (6)	0.0007 (6)
C14	0.0414 (7)	0.0458 (8)	0.0600 (9)	−0.0050 (6)	0.0148 (7)	0.0039 (7)
C8	0.0563 (9)	0.0512 (9)	0.0456 (8)	−0.0113 (7)	0.0145 (7)	−0.0075 (6)
C9	0.0637 (9)	0.0408 (8)	0.0455 (7)	0.0007 (7)	0.0168 (7)	−0.0001 (6)
C20	0.0513 (8)	0.0404 (7)	0.0577 (9)	−0.0044 (6)	0.0159 (7)	0.0087 (6)
C18	0.0649 (10)	0.0451 (9)	0.0579 (9)	0.0087 (7)	0.0184 (8)	0.0085 (7)
C2	0.0472 (8)	0.0502 (9)	0.0528 (8)	−0.0075 (7)	0.0179 (7)	−0.0074 (7)
C12	0.0459 (8)	0.0573 (10)	0.0587 (9)	0.0070 (7)	0.0085 (7)	−0.0015 (8)
C1	0.0727 (10)	0.0512 (8)	0.0438 (8)	0.0171 (7)	0.0237 (7)	0.0100 (7)
C3	0.0511 (8)	0.0656 (10)	0.0586 (9)	−0.0113 (8)	0.0226 (7)	0.0044 (8)
C10	0.0770 (11)	0.0470 (9)	0.0566 (9)	0.0152 (8)	0.0177 (8)	0.0055 (7)
C6	0.0668 (10)	0.0742 (11)	0.0462 (8)	0.0049 (9)	0.0241 (8)	−0.0055 (8)
C15	0.0489 (9)	0.0617 (10)	0.0518 (8)	−0.0005 (7)	0.0038 (7)	−0.0035 (7)
C11	0.0616 (10)	0.0612 (11)	0.0604 (10)	0.0200 (8)	0.0101 (8)	0.0047 (8)
C16	0.0532 (9)	0.0768 (13)	0.0607 (10)	0.0138 (9)	0.0036 (8)	0.0034 (9)
C17	0.0671 (11)	0.0613 (11)	0.0651 (10)	0.0206 (9)	0.0144 (9)	0.0128 (8)
C4	0.0618 (10)	0.0930 (14)	0.0732 (11)	−0.0054 (10)	0.0391 (9)	0.0146 (11)
C5	0.0743 (12)	0.1040 (16)	0.0610 (10)	0.0051 (11)	0.0415 (10)	0.0044 (11)
C21	0.065 (2)	0.060 (2)	0.068 (3)	0.0143 (18)	0.040 (2)	0.019 (2)
C26	0.103 (4)	0.064 (3)	0.071 (3)	0.001 (2)	0.058 (3)	0.001 (2)
C23	0.058 (3)	0.077 (3)	0.105 (6)	0.004 (2)	0.009 (3)	0.008 (3)
C22	0.060 (3)	0.068 (3)	0.106 (4)	0.011 (3)	0.045 (3)	0.023 (3)
C24	0.049 (3)	0.072 (3)	0.086 (3)	−0.004 (2)	0.017 (2)	−0.004 (2)
C25	0.093 (4)	0.082 (4)	0.064 (3)	0.004 (3)	0.023 (3)	−0.017 (2)
C22a	0.082 (6)	0.152 (10)	0.081 (4)	0.040 (5)	0.047 (4)	0.066 (5)
Br3a	0.237 (2)	0.0851 (8)	0.2011 (16)	−0.0360 (10)	−0.0445 (15)	0.0042 (9)
C21a	0.095 (6)	0.070 (4)	0.066 (4)	0.021 (3)	0.049 (3)	0.011 (3)
C26a	0.083 (4)	0.096 (6)	0.069 (5)	−0.007 (4)	0.040 (4)	−0.003 (4)
C25a	0.053 (4)	0.090 (7)	0.175 (9)	−0.019 (4)	0.012 (4)	−0.040 (6)
C23a	0.042 (4)	0.130 (10)	0.185 (12)	−0.010 (4)	0.002 (5)	0.084 (8)
C24a	0.052 (4)	0.074 (4)	0.113 (9)	−0.000 (3)	0.006 (4)	0.020 (5)

Geometric parameters (Å, º)

Fe1—N4	2.2465 (11)	C3—H1	1.0830
Fe1—N3	2.2051 (12)	C3—C4	1.379 (2)
Fe1—N5	2.2120 (12)	C10—H8	1.0830
Fe1—N6	2.2199 (12)	C10—C11	1.381 (3)
Fe1—N1	2.1185 (14)	C6—H4	1.0830
Fe1—N2	2.0519 (14)	C6—C5	1.383 (3)
Br3—C21	1.791 (3)	C15—H13	1.0830
S2—C2	1.6026 (18)	C15—C16	1.381 (2)
S1—C1	1.5970 (19)	C11—H9	1.0830
N4—C14	1.4721 (18)	C16—H14	1.0830
N4—C8	1.4776 (18)	C16—C17	1.388 (3)
N4—C20	1.4773 (17)	C17—H15	1.0830
N3—C7	1.3347 (18)	C4—H2	1.0830
N3—C3	1.3427 (18)	C4—C5	1.378 (3)
N5—C13	1.3432 (18)	C5—H3	1.0830
N5—C9	1.3399 (19)	C21—C26	1.3900
N6—C19	1.3411 (19)	C21—C22	1.3900
N6—C15	1.3355 (19)	C26—H28	1.0830
N1—C1	1.156 (2)	C26—C25	1.3900
C7—C8	1.506 (2)	C23—H22	1.0830
C7—C6	1.394 (2)	C23—C22	1.3900
C19—C20	1.501 (2)	C23—C24	1.3900
C19—C18	1.389 (2)	C22—H20	1.0830
N2—C2	1.160 (2)	C24—H24	1.0830
C13—C14	1.508 (2)	C24—C25	1.3900
C13—C12	1.388 (2)	C25—H26	1.0830
C14—H12	1.0910	C22a—H19	1.0830
C14—H11	1.0910	C22a—C21a	1.3900
C8—H5	1.0910	C22a—C23a	1.3900
C8—H6	1.0910	Br3a—C21a	1.929 (5)
C9—H7	1.0830	C21a—C26a	1.3900
C9—C10	1.385 (2)	C26a—H27	1.0830
C20—H17	1.0910	C26a—C25a	1.3900
C20—H18	1.0910	C25a—H25	1.0830
C18—H16	1.0830	C25a—C24a	1.3900
C18—C17	1.384 (2)	C23a—H21	1.0830
C12—H10	1.0830	C23a—C24a	1.3900
C12—C11	1.386 (2)	C24a—H23	1.0830
N3—Fe1—N4	77.95 (4)	C11—C12—C13	118.95 (16)
N5—Fe1—N4	75.87 (4)	C11—C12—H10	120.52 (10)
N5—Fe1—N3	89.54 (4)	N1—C1—S1	179.25 (17)
N6—Fe1—N4	75.29 (4)	H1—C3—N3	118.57 (9)
N6—Fe1—N3	83.60 (4)	C4—C3—N3	122.86 (17)
N6—Fe1—N5	151.15 (4)	C4—C3—H1	118.57 (11)
N1—Fe1—N4	92.15 (5)	H8—C10—C9	120.76 (10)
N1—Fe1—N3	169.26 (5)	C11—C10—C9	118.49 (16)
N1—Fe1—N5	92.09 (5)	C11—C10—H8	120.76 (10)
N1—Fe1—N6	89.90 (5)	H4—C6—C7	120.37 (10)
N2—Fe1—N4	172.01 (5)	C5—C6—C7	119.26 (17)
N2—Fe1—N3	94.82 (5)	C5—C6—H4	120.37 (11)
N2—Fe1—N5	100.90 (6)	H13—C15—N6	118.60 (9)
N2—Fe1—N6	107.57 (6)	C16—C15—N6	122.80 (16)
N2—Fe1—N1	95.29 (6)	C16—C15—H13	118.60 (11)
C14—N4—Fe1	105.93 (9)	C10—C11—C12	119.21 (16)
C8—N4—Fe1	111.08 (8)	H9—C11—C12	120.39 (10)
C8—N4—C14	111.55 (12)	H9—C11—C10	120.39 (10)
C20—N4—Fe1	105.56 (8)	H14—C16—C15	120.69 (11)
C20—N4—C14	110.40 (11)	C17—C16—C15	118.62 (16)
C20—N4—C8	111.99 (12)	C17—C16—H14	120.69 (10)
C7—N3—Fe1	115.97 (9)	C16—C17—C18	118.99 (16)
C3—N3—Fe1	125.00 (11)	H15—C17—C18	120.50 (11)
C3—N3—C7	118.84 (13)	H15—C17—C16	120.50 (10)
C13—N5—Fe1	114.67 (9)	H2—C4—C3	120.74 (11)
C9—N5—Fe1	126.79 (10)	C5—C4—C3	118.52 (17)
C9—N5—C13	118.52 (13)	C5—C4—H2	120.74 (10)
C19—N6—Fe1	114.68 (9)	C4—C5—C6	119.09 (17)
C15—N6—Fe1	126.72 (11)	H3—C5—C6	120.45 (11)
C15—N6—C19	118.60 (13)	H3—C5—C4	120.45 (10)
C1—N1—Fe1	166.46 (15)	C26—C21—Br3	117.9 (3)
C8—C7—N3	118.71 (12)	C22—C21—Br3	122.1 (3)
C6—C7—N3	121.43 (14)	C22—C21—C26	120.0
C6—C7—C8	119.83 (14)	H28—C26—C21	120.0
C20—C19—N6	115.98 (12)	C25—C26—C21	120.0
C18—C19—N6	122.17 (14)	C25—C26—H28	120.0
C18—C19—C20	121.78 (14)	C22—C23—H22	120.00 (18)
C2—N2—Fe1	172.81 (15)	C24—C23—H22	120.00 (18)
C14—C13—N5	116.08 (12)	C24—C23—C22	120.0
C12—C13—N5	122.00 (14)	C23—C22—C21	120.0
C12—C13—C14	121.85 (14)	H20—C22—C21	120.00 (18)
C13—C14—N4	111.29 (11)	H20—C22—C23	120.00 (18)
H12—C14—N4	109.37 (8)	H24—C24—C23	120.00 (18)
H12—C14—C13	109.37 (8)	C25—C24—C23	120.0
H11—C14—N4	109.37 (8)	C25—C24—H24	120.00 (18)
H11—C14—C13	109.37 (8)	C24—C25—C26	120.0
H11—C14—H12	108.0	H26—C25—C26	120.00 (18)
C7—C8—N4	115.73 (12)	H26—C25—C24	120.00 (18)
H5—C8—N4	108.35 (8)	C21a—C22a—H19	120.0 (3)
H5—C8—C7	108.35 (8)	C23a—C22a—H19	120.0 (3)
H6—C8—N4	108.35 (8)	C23a—C22a—C21a	120.0
H6—C8—C7	108.35 (8)	Br3a—C21a—C22a	114.5 (6)
H6—C8—H5	107.4	C26a—C21a—C22a	120.0
H7—C9—N5	118.59 (9)	C26a—C21a—Br3a	125.4 (6)
C10—C9—N5	122.82 (15)	H27—C26a—C21a	120.0 (3)
C10—C9—H7	118.59 (10)	C25a—C26a—C21a	120.0
C19—C20—N4	111.20 (11)	C25a—C26a—H27	120.0 (3)
H17—C20—N4	109.39 (8)	H25—C25a—C26a	120.0 (3)
H17—C20—C19	109.39 (8)	C24a—C25a—C26a	120.0
H18—C20—N4	109.39 (8)	C24a—C25a—H25	120.0 (3)
H18—C20—C19	109.39 (8)	H21—C23a—C22a	120.0 (3)
H18—C20—H17	108.0	C24a—C23a—C22a	120.0
H16—C18—C19	120.61 (10)	C24a—C23a—H21	120.0 (3)
C17—C18—C19	118.78 (16)	C23a—C24a—C25a	120.0
C17—C18—H16	120.61 (11)	H23—C24a—C25a	120.0
N2—C2—S2	179.72 (16)	H23—C24a—C23a	120.0
H10—C12—C13	120.52 (10)
Fe1—N4—C14—C13	−43.38 (9)	C19—C20—N4—C8	−76.35 (14)
Fe1—N4—C8—C7	−6.42 (9)	C19—C18—C17—C16	1.93 (19)
Fe1—N4—C20—C19	44.65 (9)	C13—N5—C9—C10	−0.49 (15)
Fe1—N3—C7—C8	−6.70 (11)	C13—C14—N4—C8	77.61 (14)
Fe1—N3—C7—C6	175.38 (11)	C13—C14—N4—C20	−157.19 (12)
Fe1—N3—C3—C4	−174.82 (14)	C13—C12—C11—C10	−0.39 (19)
Fe1—N5—C13—C14	−4.50 (10)	C14—C13—N5—C9	176.85 (13)
Fe1—N5—C13—C12	178.58 (10)	C14—C13—C12—C11	−176.23 (16)
Fe1—N5—C9—C10	−178.96 (12)	C8—C7—N3—C3	178.09 (14)
Fe1—N6—C19—C20	2.17 (11)	C8—C7—C6—C5	−178.07 (16)
Fe1—N6—C19—C18	179.20 (10)	C9—N5—C13—C12	−0.08 (15)
Fe1—N6—C15—C16	−178.23 (14)	C9—C10—C11—C12	−0.13 (19)
Br3—C21—C26—C25	−179.15 (12)	C20—C19—N6—C15	−177.79 (13)
Br3—C21—C22—C23	179.11 (13)	C20—C19—C18—C17	175.80 (16)
N4—C14—C13—N5	33.62 (14)	C18—C19—N6—C15	−0.77 (18)
N4—C14—C13—C12	−149.45 (12)	C18—C17—C16—C15	−1.0 (2)
N4—C8—C7—N3	8.99 (16)	C3—N3—C7—C6	0.17 (17)
N4—C8—C7—C6	−173.06 (13)	C3—C4—C5—C6	0.0 (2)
N4—C20—C19—N6	−32.85 (15)	C21—C26—C25—C24	−0.0 (5)
N4—C20—C19—C18	150.11 (12)	C21—C22—C23—C24	−0.0 (4)
N3—C7—C6—C5	−0.17 (17)	C26—C21—C22—C23	0.0 (4)
N3—C3—C4—C5	−0.0 (2)	C26—C25—C24—C23	0.0 (4)
N5—C13—C12—C11	0.52 (17)	C22—C21—C26—C25	−0.0 (4)
N5—C9—C10—C11	0.59 (18)	C22—C23—C24—C25	−0.0 (5)
N6—C19—C18—C17	−1.05 (17)	C22a—C21a—C26a—C25a	−0.0 (7)
N6—C15—C16—C17	−0.8 (2)	C22a—C23a—C24a—C25a	0.0 (7)
C7—N3—C3—C4	−0.09 (17)	Br3a—C21a—C22a—C23a	178.32 (19)
C7—C8—N4—C14	−124.35 (13)	Br3a—C21a—C26a—C25a	−178.1 (2)
C7—C8—N4—C20	111.34 (13)	C21a—C22a—C23a—C24a	−0.0 (7)
C7—C6—C5—C4	0.1 (2)	C21a—C26a—C25a—C24a	0.0 (7)
C19—N6—C15—C16	1.73 (16)	C26a—C21a—C22a—C23a	−0.0 (7)
C19—C20—N4—C14	158.70 (13)	C26a—C25a—C24a—C23a	−0.0 (7)

Bis(thiocyanato-κN)[tris(pyridin-2-ylmethyl)amine-κ⁴N,N',N'',N''']iron(II) chlorobenzene monosolvate (cl_100K)

Crystal data

[Fe(NCS)2(C18H18N4)]·C6H5Cl	F(000) = 1187.598
Mr = 574.94	Dx = 1.466 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
a = 14.3851 (2) Å	Cell parameters from 53306 reflections
b = 12.6621 (2) Å	θ = 2.0–32.3°
c = 15.2251 (3) Å	µ = 0.87 mm^−1
β = 110.094 (2)°	T = 100 K
V = 2604.38 (8) Å^3	Block, red
Z = 4	0.31 × 0.21 × 0.17 mm

Data collection

Rigaku XtaLAB Synergy-R diffractometer with a HyPix-Arc 100 detector	6471 independent reflections
Radiation source: micro-focus sealed X-ray tube, Mova (Mo) X-ray Source	5904 reflections with I ≥ 2σ(I)
Mirror monochromator	Rint = 0.025
Detector resolution: 10.0000 pixels mm^-1	θmax = 28.3°, θmin = 2.2°
ω scans	h = −19→19
Absorption correction: gaussian (CrysAlis PRO; Rigaku OD, 2025)	k = −16→16
Tmin = 0.584, Tmax = 1.000	l = −20→20
76006 measured reflections

Refinement

Refinement on F^2	43 constraints
Least-squares matrix: full	Primary atom site location: dual
R[F^2 > 2σ(F^2)] = 0.024	H-atom parameters constrained
wR(F^2) = 0.065	w = 1/[σ^2(Fo^2) + (0.0395P)^2 + 0.6817P] where P = (Fo^2 + 2Fc^2)/3
S = 1.03	(Δ/σ)max = −0.001
6471 reflections	Δρmax = 0.85 e Å^−3
325 parameters	Δρmin = −0.57 e Å^−3
0 restraints

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Fe1	0.339657 (10)	0.337647 (11)	0.680971 (9)	0.01526 (5)
S2	0.52451 (2)	0.04013 (2)	0.83124 (2)	0.02399 (7)
S1	0.25347 (2)	0.30185 (2)	0.95375 (2)	0.02801 (7)
Cl1	0.35423 (3)	0.03585 (3)	0.44376 (2)	0.03973 (8)
N3	0.39006 (6)	0.34408 (7)	0.57653 (6)	0.01727 (17)
N4	0.24821 (6)	0.45289 (7)	0.61433 (6)	0.01640 (16)
N5	0.22997 (6)	0.24359 (7)	0.60791 (6)	0.01709 (17)
N1	0.28910 (7)	0.33614 (7)	0.78587 (6)	0.01979 (18)
N6	0.42656 (6)	0.45760 (7)	0.73939 (6)	0.01770 (17)
N2	0.42783 (7)	0.22405 (7)	0.74341 (6)	0.02073 (18)
C19	0.37776 (8)	0.55069 (8)	0.72989 (7)	0.01796 (19)
C13	0.14412 (8)	0.29614 (8)	0.56644 (7)	0.01778 (19)
C7	0.34986 (7)	0.42038 (8)	0.51333 (7)	0.01729 (19)
C15	0.52538 (8)	0.45682 (9)	0.78238 (7)	0.0214 (2)
C2	0.46841 (8)	0.14792 (8)	0.78067 (7)	0.01852 (19)
C14	0.14611 (7)	0.41102 (8)	0.59136 (7)	0.01941 (19)
C12	0.05857 (8)	0.24586 (8)	0.50935 (7)	0.0208 (2)
C20	0.26770 (8)	0.54266 (8)	0.68153 (7)	0.0191 (2)
C3	0.46174 (8)	0.28274 (9)	0.56497 (7)	0.0215 (2)
C9	0.23209 (8)	0.13888 (8)	0.59368 (7)	0.0199 (2)
C1	0.27432 (8)	0.32273 (8)	0.85592 (7)	0.0191 (2)
C10	0.14924 (9)	0.08299 (9)	0.53864 (7)	0.0230 (2)
C18	0.42598 (8)	0.64472 (9)	0.76487 (7)	0.0214 (2)
C8	0.26858 (8)	0.48455 (8)	0.52785 (7)	0.0199 (2)
C4	0.49592 (8)	0.29605 (10)	0.49089 (8)	0.0255 (2)
C11	0.06098 (9)	0.13712 (9)	0.49602 (7)	0.0229 (2)
C16	0.57835 (8)	0.54753 (9)	0.82042 (7)	0.0247 (2)
C6	0.38072 (8)	0.43860 (9)	0.43728 (7)	0.0231 (2)
C17	0.52785 (8)	0.64297 (9)	0.81239 (8)	0.0244 (2)
C5	0.45492 (9)	0.37591 (10)	0.42601 (8)	0.0265 (2)
C22	0.24601 (9)	0.20546 (10)	0.35870 (9)	0.0276 (2)
C21	0.30421 (9)	0.12179 (10)	0.34998 (9)	0.0271 (2)
C23	0.20719 (9)	0.27423 (11)	0.28313 (10)	0.0324 (3)
C26	0.32414 (11)	0.10448 (11)	0.26842 (10)	0.0359 (3)
C24	0.22612 (10)	0.25807 (12)	0.20066 (9)	0.0370 (3)
C25	0.28446 (12)	0.17281 (12)	0.19368 (10)	0.0401 (3)
H23	0.37081 (11)	0.03743 (11)	0.26298 (10)	0.0430 (3)*
H22	0.29922 (12)	0.15956 (12)	0.12807 (10)	0.0481 (4)*
H21	0.19519 (10)	0.31235 (12)	0.14105 (9)	0.0444 (4)*
H20	0.16125 (9)	0.34175 (11)	0.28903 (10)	0.0389 (3)*
H19	0.23058 (9)	0.21760 (10)	0.42411 (9)	0.0332 (3)*
H1	0.49433 (8)	0.21971 (9)	0.61634 (7)	0.0259 (2)*
H2	0.55449 (8)	0.24439 (10)	0.48341 (8)	0.0306 (3)*
H3	0.48106 (9)	0.38901 (10)	0.36673 (8)	0.0318 (3)*
H4	0.34660 (8)	0.50196 (9)	0.38677 (7)	0.0278 (3)*
H13	0.30204 (8)	0.09575 (8)	0.62684 (7)	0.0239 (2)*
H14	0.15348 (9)	−0.00297 (9)	0.52892 (7)	0.0276 (3)*
H15	−0.00594 (9)	0.09469 (9)	0.45244 (7)	0.0275 (3)*
H16	−0.00983 (8)	0.29126 (8)	0.47531 (7)	0.0249 (2)*
H7	0.56572 (8)	0.38167 (9)	0.78762 (7)	0.0257 (2)*
H8	0.65918 (8)	0.54403 (9)	0.85643 (7)	0.0297 (3)*
H9	0.56781 (8)	0.71587 (9)	0.84312 (8)	0.0292 (3)*
H10	0.38438 (8)	0.71953 (9)	0.75521 (7)	0.0257 (2)*
H18	0.12135 (7)	0.42098 (8)	0.65241 (7)	0.0233 (2)*
H17	0.09464 (7)	0.45576 (8)	0.53158 (7)	0.0233 (2)*
H11	0.23842 (8)	0.61725 (8)	0.64371 (7)	0.0229 (2)*
H12	0.23063 (8)	0.52860 (8)	0.73358 (7)	0.0229 (2)*
H5	0.19992 (8)	0.47488 (8)	0.46621 (7)	0.0239 (2)*
H6	0.28951 (8)	0.56938 (8)	0.53295 (7)	0.0239 (2)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Fe1	0.01728 (8)	0.01698 (8)	0.01154 (7)	0.00202 (5)	0.00498 (6)	0.00064 (5)
S2	0.02267 (13)	0.02268 (13)	0.02686 (14)	0.00427 (10)	0.00884 (11)	0.00739 (10)
S1	0.04330 (17)	0.02667 (15)	0.01915 (13)	−0.00887 (12)	0.01724 (12)	−0.00393 (10)
Cl1	0.04487 (19)	0.03195 (16)	0.03965 (18)	0.00139 (13)	0.01100 (14)	0.00237 (13)
N3	0.0183 (4)	0.0205 (4)	0.0134 (4)	0.0015 (3)	0.0060 (3)	0.0004 (3)
N4	0.0174 (4)	0.0164 (4)	0.0142 (4)	0.0016 (3)	0.0040 (3)	−0.0004 (3)
N5	0.0205 (4)	0.0170 (4)	0.0141 (4)	0.0009 (3)	0.0064 (3)	−0.0000 (3)
N1	0.0243 (4)	0.0211 (4)	0.0156 (4)	−0.0004 (3)	0.0089 (3)	−0.0002 (3)
N6	0.0190 (4)	0.0202 (4)	0.0129 (4)	0.0006 (3)	0.0042 (3)	0.0007 (3)
N2	0.0224 (4)	0.0221 (4)	0.0166 (4)	0.0046 (3)	0.0053 (3)	0.0033 (3)
C19	0.0193 (5)	0.0198 (5)	0.0142 (4)	−0.0004 (4)	0.0051 (4)	−0.0011 (4)
C13	0.0191 (5)	0.0186 (5)	0.0149 (4)	−0.0006 (4)	0.0049 (4)	−0.0009 (4)
C7	0.0188 (4)	0.0202 (5)	0.0126 (4)	−0.0008 (4)	0.0050 (4)	0.0005 (4)
C15	0.0195 (5)	0.0260 (5)	0.0165 (4)	0.0011 (4)	0.0034 (4)	0.0026 (4)
C2	0.0188 (5)	0.0207 (5)	0.0160 (4)	0.0023 (4)	0.0059 (4)	0.0024 (4)
C14	0.0185 (4)	0.0187 (5)	0.0202 (5)	0.0021 (4)	0.0056 (4)	−0.0013 (4)
C12	0.0212 (5)	0.0214 (5)	0.0182 (5)	−0.0026 (4)	0.0049 (4)	−0.0005 (4)
C20	0.0203 (5)	0.0185 (5)	0.0175 (5)	0.0015 (4)	0.0053 (4)	−0.0020 (4)
C3	0.0218 (5)	0.0268 (5)	0.0173 (5)	0.0052 (4)	0.0083 (4)	0.0012 (4)
C9	0.0263 (5)	0.0177 (5)	0.0167 (5)	0.0015 (4)	0.0088 (4)	0.0006 (4)
C1	0.0249 (5)	0.0185 (4)	0.0152 (5)	−0.0019 (4)	0.0086 (4)	−0.0019 (4)
C10	0.0317 (6)	0.0186 (5)	0.0190 (5)	−0.0022 (4)	0.0092 (4)	−0.0014 (4)
C18	0.0238 (5)	0.0214 (5)	0.0189 (5)	−0.0028 (4)	0.0071 (4)	−0.0038 (4)
C8	0.0227 (5)	0.0207 (5)	0.0153 (4)	0.0028 (4)	0.0051 (4)	0.0031 (4)
C4	0.0233 (5)	0.0356 (6)	0.0205 (5)	0.0037 (5)	0.0113 (4)	−0.0007 (4)
C11	0.0271 (5)	0.0217 (5)	0.0194 (5)	−0.0051 (4)	0.0071 (4)	−0.0021 (4)
C16	0.0207 (5)	0.0316 (6)	0.0189 (5)	−0.0033 (4)	0.0029 (4)	0.0011 (4)
C6	0.0257 (5)	0.0289 (6)	0.0155 (5)	−0.0011 (4)	0.0082 (4)	0.0032 (4)
C17	0.0237 (5)	0.0275 (6)	0.0205 (5)	−0.0061 (4)	0.0057 (4)	−0.0039 (4)
C5	0.0272 (5)	0.0379 (6)	0.0177 (5)	−0.0004 (5)	0.0121 (4)	0.0013 (4)
C22	0.0283 (6)	0.0301 (6)	0.0282 (6)	−0.0028 (5)	0.0143 (5)	−0.0063 (5)
C21	0.0280 (5)	0.0260 (6)	0.0297 (6)	−0.0039 (4)	0.0130 (5)	−0.0054 (5)
C23	0.0245 (6)	0.0320 (6)	0.0400 (7)	−0.0012 (5)	0.0101 (5)	−0.0011 (5)
C26	0.0453 (7)	0.0308 (6)	0.0418 (7)	−0.0061 (6)	0.0282 (6)	−0.0108 (6)
C24	0.0365 (7)	0.0412 (7)	0.0278 (6)	−0.0139 (6)	0.0042 (5)	0.0024 (5)
C25	0.0571 (9)	0.0403 (7)	0.0303 (7)	−0.0174 (6)	0.0245 (6)	−0.0105 (6)

Geometric parameters (Å, º)

Fe1—N3	1.9629 (9)	C20—H11	1.1110
Fe1—N4	1.9930 (9)	C20—H12	1.1110
Fe1—N5	1.9848 (9)	C3—C4	1.3867 (15)
Fe1—N1	1.9692 (9)	C3—H1	1.1030
Fe1—N6	1.9741 (9)	C9—C10	1.3918 (15)
Fe1—N2	1.9372 (9)	C9—H13	1.1030
S2—C2	1.6371 (11)	C10—C11	1.3917 (16)
S1—C1	1.6387 (11)	C10—H14	1.1030
Cl1—C21	1.7421 (13)	C18—C17	1.3939 (15)
N3—C7	1.3458 (13)	C18—H10	1.1030
N3—C3	1.3498 (13)	C8—H5	1.1110
N4—C14	1.4857 (13)	C8—H6	1.1110
N4—C20	1.4900 (12)	C4—C5	1.3950 (17)
N4—C8	1.4984 (13)	C4—H2	1.1030
N5—C13	1.3530 (13)	C11—H15	1.1030
N5—C9	1.3456 (13)	C16—C17	1.3935 (17)
N1—C1	1.1694 (14)	C16—H8	1.1030
N6—C19	1.3541 (13)	C6—C5	1.3873 (16)
N6—C15	1.3453 (13)	C6—H4	1.1030
N2—C2	1.1680 (14)	C17—H9	1.1030
C19—C20	1.5027 (14)	C5—H3	1.1030
C19—C18	1.3887 (14)	C22—C21	1.3847 (17)
C13—C14	1.5011 (14)	C22—C23	1.3973 (18)
C13—C12	1.3930 (14)	C22—H19	1.1030
C7—C8	1.5013 (14)	C21—C26	1.3844 (17)
C7—C6	1.3944 (14)	C23—C24	1.3883 (19)
C15—C16	1.3900 (16)	C23—H20	1.1030
C15—H7	1.1030	C26—C25	1.387 (2)
C14—H18	1.1110	C26—H23	1.1030
C14—H17	1.1110	C24—C25	1.394 (2)
C12—C11	1.3940 (15)	C24—H21	1.1030
C12—H16	1.1030	C25—H22	1.1030
N4—Fe1—N3	85.42 (4)	H12—C20—C19	110.14 (5)
N5—Fe1—N3	90.84 (3)	H12—C20—H11	108.5
N5—Fe1—N4	84.00 (4)	C4—C3—N3	122.43 (10)
N1—Fe1—N3	178.18 (4)	H1—C3—N3	118.78 (6)
N1—Fe1—N4	93.26 (4)	H1—C3—C4	118.78 (7)
N1—Fe1—N5	90.27 (4)	C10—C9—N5	122.40 (10)
N6—Fe1—N3	88.86 (3)	H13—C9—N5	118.80 (6)
N6—Fe1—N4	82.59 (4)	H13—C9—C10	118.80 (6)
N6—Fe1—N5	166.57 (4)	N1—C1—S1	179.06 (10)
N6—Fe1—N1	89.73 (4)	C11—C10—C9	119.06 (10)
N2—Fe1—N3	93.81 (4)	H14—C10—C9	120.47 (6)
N2—Fe1—N4	178.85 (4)	H14—C10—C11	120.47 (6)
N2—Fe1—N5	95.16 (4)	C17—C18—C19	118.88 (10)
N2—Fe1—N1	87.52 (4)	H10—C18—C19	120.56 (6)
N2—Fe1—N6	98.26 (4)	H10—C18—C17	120.56 (7)
C7—N3—Fe1	114.92 (7)	C7—C8—N4	112.45 (8)
C3—N3—Fe1	126.37 (7)	H5—C8—N4	109.11 (5)
C3—N3—C7	118.66 (9)	H5—C8—C7	109.11 (5)
C14—N4—Fe1	106.55 (6)	H6—C8—N4	109.11 (5)
C20—N4—Fe1	105.87 (6)	H6—C8—C7	109.11 (6)
C20—N4—C14	111.80 (8)	H6—C8—H5	107.8
C8—N4—Fe1	110.43 (6)	C5—C4—C3	118.83 (10)
C8—N4—C14	111.37 (8)	H2—C4—C3	120.59 (7)
C8—N4—C20	110.60 (8)	H2—C4—C5	120.59 (6)
C13—N5—Fe1	112.89 (7)	C10—C11—C12	118.88 (10)
C9—N5—Fe1	128.60 (7)	H15—C11—C12	120.56 (7)
C9—N5—C13	118.49 (9)	H15—C11—C10	120.56 (6)
C1—N1—Fe1	167.07 (9)	C17—C16—C15	119.04 (10)
C19—N6—Fe1	113.38 (7)	H8—C16—C15	120.48 (7)
C15—N6—Fe1	127.83 (8)	H8—C16—C17	120.48 (6)
C15—N6—C19	118.74 (9)	C5—C6—C7	119.08 (10)
C2—N2—Fe1	170.00 (9)	H4—C6—C7	120.46 (6)
C20—C19—N6	114.44 (9)	H4—C6—C5	120.46 (6)
C18—C19—N6	122.21 (9)	C16—C17—C18	118.86 (10)
C18—C19—C20	123.33 (9)	H9—C17—C18	120.57 (7)
C14—C13—N5	115.06 (9)	H9—C17—C16	120.57 (6)
C12—C13—N5	122.38 (10)	C6—C5—C4	118.90 (10)
C12—C13—C14	122.45 (9)	H3—C5—C4	120.55 (6)
C8—C7—N3	116.64 (9)	H3—C5—C6	120.55 (6)
C6—C7—N3	122.09 (10)	C23—C22—C21	118.78 (11)
C6—C7—C8	121.26 (9)	H19—C22—C21	120.61 (7)
C16—C15—N6	122.20 (10)	H19—C22—C23	120.61 (7)
H7—C15—N6	118.90 (6)	C22—C21—Cl1	119.50 (9)
H7—C15—C16	118.90 (7)	C26—C21—Cl1	118.80 (10)
N2—C2—S2	179.04 (10)	C26—C21—C22	121.70 (12)
C13—C14—N4	109.68 (8)	C24—C23—C22	120.38 (12)
H18—C14—N4	109.73 (5)	H20—C23—C22	119.81 (7)
H18—C14—C13	109.73 (5)	H20—C23—C24	119.81 (8)
H17—C14—N4	109.73 (5)	C25—C26—C21	118.92 (13)
H17—C14—C13	109.73 (5)	H23—C26—C21	120.54 (8)
H17—C14—H18	108.2	H23—C26—C25	120.54 (8)
C11—C12—C13	118.77 (10)	C25—C24—C23	119.57 (13)
H16—C12—C13	120.61 (6)	H21—C24—C23	120.21 (8)
H16—C12—C11	120.61 (7)	H21—C24—C25	120.21 (8)
C19—C20—N4	107.83 (8)	C24—C25—C26	120.64 (12)
H11—C20—N4	110.14 (5)	H22—C25—C26	119.68 (8)
H11—C20—C19	110.14 (6)	H22—C25—C24	119.68 (8)
H12—C20—N4	110.14 (5)
Fe1—N3—C7—C8	−3.78 (8)	C19—C20—N4—C8	−77.93 (9)
Fe1—N3—C7—C6	177.07 (7)	C19—C18—C17—C16	2.15 (12)
Fe1—N3—C3—C4	−177.00 (9)	C13—N5—C9—C10	−0.49 (11)
Fe1—N4—C14—C13	−36.57 (6)	C13—C14—N4—C20	−151.79 (8)
Fe1—N4—C20—C19	41.71 (6)	C13—C14—N4—C8	83.91 (9)
Fe1—N4—C8—C7	1.23 (7)	C13—C12—C11—C10	−1.31 (11)
Fe1—N5—C13—C14	−5.83 (7)	C7—N3—C3—C4	0.53 (11)
Fe1—N5—C13—C12	177.88 (7)	C7—C8—N4—C14	−116.95 (9)
Fe1—N5—C9—C10	−178.52 (8)	C7—C8—N4—C20	118.08 (9)
Fe1—N6—C19—C20	2.93 (7)	C7—C6—C5—C4	0.43 (12)
Fe1—N6—C19—C18	−178.97 (7)	C15—N6—C19—C20	−179.60 (9)
Fe1—N6—C15—C16	179.58 (9)	C15—N6—C19—C18	−1.49 (11)
Cl1—C21—C22—C23	179.42 (9)	C15—C16—C17—C18	−1.20 (12)
Cl1—C21—C26—C25	−179.96 (10)	C14—C13—N5—C9	175.84 (8)
N3—C7—C8—N4	1.61 (10)	C14—C13—C12—C11	−174.67 (10)
N3—C7—C6—C5	0.26 (12)	C12—C13—N5—C9	−0.45 (12)
N3—C3—C4—C5	0.15 (13)	C12—C11—C10—C9	0.43 (12)
N4—C14—C13—N5	28.86 (9)	C20—C19—C18—C17	177.10 (10)
N4—C14—C13—C12	−154.85 (8)	C3—N3—C7—C8	178.41 (9)
N4—C20—C19—N6	−30.20 (9)	C3—N3—C7—C6	−0.74 (11)
N4—C20—C19—C18	151.72 (8)	C3—C4—C5—C6	−0.63 (13)
N4—C8—C7—C6	−179.22 (8)	C8—C7—C6—C5	−178.85 (10)
N5—C13—C12—C11	1.35 (11)	C22—C21—C26—C25	−0.12 (14)
N5—C9—C10—C11	0.49 (12)	C22—C23—C24—C25	−0.19 (14)
N6—C19—C18—C17	−0.84 (12)	C21—C22—C23—C24	0.57 (14)
N6—C15—C16—C17	−1.18 (12)	C21—C26—C25—C24	0.52 (15)
C19—N6—C15—C16	2.52 (11)	C23—C22—C21—C26	−0.41 (14)
C19—C20—N4—C14	157.34 (8)	C23—C24—C25—C26	−0.36 (14)

Bis(thiocyanato-κN)[tris(pyridin-2-ylmethyl)amine-κ⁴N,N',N'',N''']iron(II) chlorobenzene monosolvate (cl_110K)

Crystal data

[Fe(NCS)2(C18H18N4)]·C6H5Cl	F(000) = 1187.598
Mr = 574.94	Dx = 1.464 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
a = 14.3918 (3) Å	Cell parameters from 52338 reflections
b = 12.6666 (2) Å	θ = 2.0–32.2°
c = 15.2318 (3) Å	µ = 0.87 mm^−1
β = 110.085 (2)°	T = 110 K
V = 2607.82 (9) Å^3	Block, red
Z = 4	0.34 × 0.21 × 0.17 mm

Data collection

Rigaku XtaLAB Synergy-R diffractometer with a HyPix-Arc 100 detector	6480 independent reflections
Radiation source: micro-focus sealed X-ray tube, Mova (Mo) X-ray Source	5886 reflections with I ≥ 2σ(I)
Mirror monochromator	Rint = 0.025
Detector resolution: 10.0000 pixels mm^-1	θmax = 28.3°, θmin = 2.2°
ω scans	h = −19→19
Absorption correction: gaussian (CrysAlis PRO; Rigaku OD, 2025)	k = −16→16
Tmin = 0.556, Tmax = 1.000	l = −20→20
75361 measured reflections

Refinement

Refinement on F^2	43 constraints
Least-squares matrix: full	Primary atom site location: dual
R[F^2 > 2σ(F^2)] = 0.026	H-atom parameters constrained
wR(F^2) = 0.069	w = 1/[σ^2(Fo^2) + (0.0411P)^2 + 0.7833P] where P = (Fo^2 + 2Fc^2)/3
S = 1.03	(Δ/σ)max = 0.001
6480 reflections	Δρmax = 0.95 e Å^−3
325 parameters	Δρmin = −0.61 e Å^−3
0 restraints

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Fe1	0.339596 (11)	0.337606 (12)	0.680991 (10)	0.01623 (5)
S2	0.52449 (2)	0.04036 (2)	0.83124 (2)	0.02548 (7)
S1	0.25354 (3)	0.30190 (3)	0.95370 (2)	0.03029 (8)
Cl1	0.35423 (3)	0.03589 (3)	0.44354 (3)	0.04325 (9)
N4	0.24816 (7)	0.45280 (7)	0.61436 (6)	0.01738 (17)
N3	0.39008 (7)	0.34406 (7)	0.57662 (6)	0.01846 (18)
N5	0.22995 (7)	0.24351 (7)	0.60799 (6)	0.01820 (18)
N1	0.28902 (7)	0.33611 (7)	0.78587 (7)	0.02073 (19)
N6	0.42649 (7)	0.45756 (7)	0.73932 (6)	0.01873 (18)
N2	0.42776 (7)	0.22403 (8)	0.74340 (7)	0.02207 (19)
C13	0.14415 (8)	0.29607 (9)	0.56653 (7)	0.0188 (2)
C19	0.37767 (8)	0.55058 (9)	0.72984 (7)	0.0193 (2)
C7	0.34981 (8)	0.42044 (9)	0.51342 (7)	0.0186 (2)
C20	0.26765 (8)	0.54259 (9)	0.68147 (8)	0.0198 (2)
C15	0.52528 (8)	0.45672 (10)	0.78235 (8)	0.0229 (2)
C14	0.14623 (8)	0.41092 (9)	0.59156 (8)	0.0206 (2)
C12	0.05863 (8)	0.24586 (9)	0.50950 (8)	0.0219 (2)
C2	0.46838 (8)	0.14807 (9)	0.78064 (8)	0.0195 (2)
C1	0.27440 (8)	0.32269 (9)	0.85598 (8)	0.0204 (2)
C9	0.23213 (9)	0.13886 (9)	0.59374 (8)	0.0213 (2)
C3	0.46165 (8)	0.28281 (10)	0.56506 (8)	0.0233 (2)
C8	0.26852 (8)	0.48433 (9)	0.52801 (7)	0.0211 (2)
C10	0.14934 (9)	0.08296 (9)	0.53873 (8)	0.0246 (2)
C18	0.42599 (9)	0.64454 (9)	0.76471 (8)	0.0229 (2)
C11	0.06111 (9)	0.13725 (9)	0.49625 (8)	0.0245 (2)
C6	0.38069 (9)	0.43856 (10)	0.43736 (8)	0.0245 (2)
C16	0.57811 (9)	0.54743 (10)	0.82027 (8)	0.0266 (2)
C4	0.49580 (9)	0.29610 (11)	0.49105 (9)	0.0273 (2)
C17	0.52766 (9)	0.64281 (10)	0.81212 (8)	0.0262 (2)
C22	0.24614 (9)	0.20519 (11)	0.35862 (9)	0.0297 (3)
C5	0.45490 (9)	0.37596 (11)	0.42621 (8)	0.0288 (3)
C21	0.30439 (9)	0.12185 (10)	0.34977 (9)	0.0288 (3)
C23	0.20714 (10)	0.27400 (11)	0.28301 (11)	0.0347 (3)
C26	0.32409 (11)	0.10460 (12)	0.26828 (11)	0.0386 (3)
C24	0.22629 (11)	0.25776 (13)	0.20077 (10)	0.0402 (3)
C25	0.28441 (13)	0.17292 (13)	0.19370 (11)	0.0434 (4)
H1	0.49422 (8)	0.21980 (10)	0.61640 (8)	0.0279 (3)*
H2	0.55431 (9)	0.24441 (11)	0.48355 (9)	0.0327 (3)*
H3	0.48117 (9)	0.38911 (11)	0.36705 (8)	0.0345 (3)*
H4	0.34654 (9)	0.50180 (10)	0.38679 (8)	0.0294 (3)*
H13	0.30208 (9)	0.09579 (9)	0.62684 (8)	0.0256 (3)*
H14	0.15354 (9)	−0.00296 (9)	0.52895 (8)	0.0295 (3)*
H15	−0.00581 (9)	0.09485 (9)	0.45275 (8)	0.0295 (3)*
H16	−0.00973 (8)	0.29124 (9)	0.47550 (8)	0.0263 (3)*
H7	0.56561 (8)	0.38159 (10)	0.78770 (8)	0.0274 (3)*
H8	0.65889 (9)	0.54396 (10)	0.85633 (8)	0.0320 (3)*
H9	0.56761 (9)	0.71572 (10)	0.84272 (8)	0.0314 (3)*
H10	0.38445 (9)	0.71936 (9)	0.75499 (8)	0.0274 (3)*
H11	0.23844 (8)	0.61715 (9)	0.64364 (8)	0.0237 (2)*
H12	0.23057 (8)	0.52862 (9)	0.73349 (8)	0.0237 (2)*
H18	0.12162 (8)	0.42078 (9)	0.65269 (8)	0.0247 (3)*
H17	0.09468 (8)	0.45569 (9)	0.53192 (8)	0.0247 (3)*
H5	0.19991 (8)	0.47454 (9)	0.46642 (7)	0.0253 (3)*
H6	0.28929 (8)	0.56917 (9)	0.53303 (7)	0.0253 (3)*
H23	0.37064 (11)	0.03754 (12)	0.26271 (11)	0.0463 (4)*
H22	0.29914 (13)	0.15979 (13)	0.12810 (11)	0.0521 (4)*
H21	0.19544 (11)	0.31205 (13)	0.14120 (10)	0.0482 (4)*
H20	0.16103 (10)	0.34136 (11)	0.28881 (11)	0.0416 (3)*
H19	0.23073 (9)	0.21717 (11)	0.42403 (9)	0.0356 (3)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Fe1	0.01832 (8)	0.01809 (9)	0.01246 (8)	0.00226 (5)	0.00552 (6)	0.00073 (5)
S2	0.02393 (14)	0.02399 (14)	0.02900 (15)	0.00466 (10)	0.00970 (11)	0.00799 (11)
S1	0.04719 (19)	0.02871 (16)	0.02075 (14)	−0.00994 (13)	0.01911 (13)	−0.00432 (11)
Cl1	0.0488 (2)	0.03462 (18)	0.0433 (2)	0.00150 (15)	0.01197 (16)	0.00272 (14)
N4	0.0189 (4)	0.0171 (4)	0.0153 (4)	0.0018 (3)	0.0048 (3)	−0.0003 (3)
N3	0.0196 (4)	0.0217 (4)	0.0145 (4)	0.0021 (3)	0.0064 (3)	0.0005 (3)
N5	0.0215 (4)	0.0184 (4)	0.0153 (4)	0.0012 (3)	0.0071 (3)	0.0001 (3)
N1	0.0254 (5)	0.0220 (5)	0.0163 (4)	−0.0001 (3)	0.0092 (4)	−0.0002 (3)
N6	0.0199 (4)	0.0215 (4)	0.0136 (4)	0.0007 (3)	0.0043 (3)	0.0008 (3)
N2	0.0240 (5)	0.0234 (5)	0.0179 (4)	0.0049 (4)	0.0062 (4)	0.0031 (4)
C13	0.0201 (5)	0.0191 (5)	0.0167 (5)	−0.0006 (4)	0.0057 (4)	−0.0008 (4)
C19	0.0213 (5)	0.0210 (5)	0.0155 (5)	−0.0002 (4)	0.0063 (4)	−0.0012 (4)
C7	0.0205 (5)	0.0216 (5)	0.0134 (4)	−0.0012 (4)	0.0052 (4)	0.0005 (4)
C20	0.0209 (5)	0.0190 (5)	0.0189 (5)	0.0012 (4)	0.0061 (4)	−0.0023 (4)
C15	0.0205 (5)	0.0281 (6)	0.0177 (5)	0.0008 (4)	0.0037 (4)	0.0023 (4)
C14	0.0190 (5)	0.0206 (5)	0.0213 (5)	0.0022 (4)	0.0058 (4)	−0.0016 (4)
C12	0.0218 (5)	0.0232 (5)	0.0191 (5)	−0.0028 (4)	0.0051 (4)	−0.0005 (4)
C2	0.0195 (5)	0.0219 (5)	0.0172 (5)	0.0022 (4)	0.0066 (4)	0.0024 (4)
C1	0.0263 (5)	0.0201 (5)	0.0163 (5)	−0.0024 (4)	0.0091 (4)	−0.0022 (4)
C9	0.0288 (6)	0.0189 (5)	0.0174 (5)	0.0016 (4)	0.0095 (4)	0.0006 (4)
C3	0.0229 (5)	0.0290 (6)	0.0191 (5)	0.0057 (4)	0.0088 (4)	0.0011 (4)
C8	0.0245 (5)	0.0214 (5)	0.0168 (5)	0.0031 (4)	0.0063 (4)	0.0030 (4)
C10	0.0344 (6)	0.0192 (5)	0.0210 (5)	−0.0024 (5)	0.0105 (5)	−0.0016 (4)
C18	0.0254 (6)	0.0224 (5)	0.0201 (5)	−0.0026 (4)	0.0071 (4)	−0.0033 (4)
C11	0.0285 (6)	0.0231 (6)	0.0213 (5)	−0.0056 (5)	0.0076 (4)	−0.0022 (4)
C6	0.0271 (6)	0.0306 (6)	0.0169 (5)	−0.0014 (5)	0.0089 (4)	0.0035 (4)
C16	0.0219 (5)	0.0341 (7)	0.0207 (5)	−0.0030 (5)	0.0031 (4)	0.0015 (5)
C4	0.0251 (5)	0.0377 (7)	0.0224 (6)	0.0041 (5)	0.0125 (5)	−0.0007 (5)
C17	0.0255 (6)	0.0295 (6)	0.0219 (5)	−0.0070 (5)	0.0061 (5)	−0.0041 (5)
C22	0.0304 (6)	0.0327 (7)	0.0303 (6)	−0.0031 (5)	0.0160 (5)	−0.0066 (5)
C5	0.0304 (6)	0.0404 (7)	0.0197 (5)	−0.0007 (5)	0.0139 (5)	0.0009 (5)
C21	0.0302 (6)	0.0278 (6)	0.0312 (6)	−0.0044 (5)	0.0139 (5)	−0.0063 (5)
C23	0.0251 (6)	0.0344 (7)	0.0435 (8)	−0.0013 (5)	0.0105 (5)	−0.0012 (6)
C26	0.0491 (8)	0.0326 (7)	0.0457 (8)	−0.0072 (6)	0.0313 (7)	−0.0126 (6)
C24	0.0393 (7)	0.0459 (8)	0.0299 (7)	−0.0150 (6)	0.0049 (6)	0.0026 (6)
C25	0.0618 (10)	0.0440 (8)	0.0328 (7)	−0.0185 (7)	0.0270 (7)	−0.0112 (6)

Geometric parameters (Å, º)

Fe1—N4	1.9934 (9)	C12—C11	1.3928 (16)
Fe1—N3	1.9635 (9)	C12—H16	1.1030
Fe1—N5	1.9854 (9)	C9—C10	1.3919 (16)
Fe1—N1	1.9699 (10)	C9—H13	1.1030
Fe1—N6	1.9745 (9)	C3—C4	1.3862 (16)
Fe1—N2	1.9377 (10)	C3—H1	1.1030
S2—C2	1.6371 (11)	C8—H5	1.1110
S1—C1	1.6375 (11)	C8—H6	1.1110
Cl1—C21	1.7425 (14)	C10—C11	1.3927 (17)
N4—C20	1.4901 (13)	C10—H14	1.1030
N4—C14	1.4847 (13)	C18—C17	1.3920 (17)
N4—C8	1.4966 (13)	C18—H10	1.1030
N3—C7	1.3472 (14)	C11—H15	1.1030
N3—C3	1.3485 (14)	C6—C5	1.3867 (18)
N5—C13	1.3532 (14)	C6—H4	1.1030
N5—C9	1.3453 (14)	C16—C17	1.3929 (18)
N1—C1	1.1697 (15)	C16—H8	1.1030
N6—C19	1.3540 (14)	C4—C5	1.3949 (18)
N6—C15	1.3457 (14)	C4—H2	1.1030
N2—C2	1.1668 (15)	C17—H9	1.1030
C13—C14	1.5015 (15)	C22—C21	1.3831 (18)
C13—C12	1.3927 (15)	C22—C23	1.399 (2)
C19—C20	1.5029 (15)	C22—H19	1.1030
C19—C18	1.3887 (15)	C5—H3	1.1030
C7—C8	1.5006 (15)	C21—C26	1.3822 (18)
C7—C6	1.3949 (15)	C23—C24	1.387 (2)
C20—H11	1.1110	C23—H20	1.1030
C20—H12	1.1110	C26—C25	1.386 (2)
C15—C16	1.3893 (17)	C26—H23	1.1030
C15—H7	1.1030	C24—C25	1.389 (2)
C14—H18	1.1110	C24—H21	1.1030
C14—H17	1.1110	C25—H22	1.1030
N3—Fe1—N4	85.43 (4)	H16—C12—C11	120.64 (7)
N5—Fe1—N4	84.00 (4)	N2—C2—S2	179.03 (10)
N5—Fe1—N3	90.89 (4)	N1—C1—S1	179.07 (10)
N1—Fe1—N4	93.26 (4)	C10—C9—N5	122.40 (11)
N1—Fe1—N3	178.16 (4)	H13—C9—N5	118.80 (7)
N1—Fe1—N5	90.25 (4)	H13—C9—C10	118.80 (7)
N6—Fe1—N4	82.60 (4)	C4—C3—N3	122.44 (11)
N6—Fe1—N3	88.79 (4)	H1—C3—N3	118.78 (6)
N6—Fe1—N5	166.58 (4)	H1—C3—C4	118.78 (7)
N6—Fe1—N1	89.76 (4)	C7—C8—N4	112.59 (9)
N2—Fe1—N4	178.84 (4)	H5—C8—N4	109.08 (5)
N2—Fe1—N3	93.79 (4)	H5—C8—C7	109.08 (6)
N2—Fe1—N5	95.14 (4)	H6—C8—N4	109.08 (6)
N2—Fe1—N1	87.54 (4)	H6—C8—C7	109.08 (6)
N2—Fe1—N6	98.26 (4)	H6—C8—H5	107.8
C20—N4—Fe1	105.88 (6)	C11—C10—C9	118.95 (11)
C14—N4—Fe1	106.50 (7)	H14—C10—C9	120.53 (7)
C14—N4—C20	111.80 (8)	H14—C10—C11	120.53 (7)
C8—N4—Fe1	110.40 (7)	C17—C18—C19	118.95 (11)
C8—N4—C20	110.59 (8)	H10—C18—C19	120.52 (7)
C8—N4—C14	111.45 (8)	H10—C18—C17	120.52 (7)
C7—N3—Fe1	114.86 (7)	C10—C11—C12	119.01 (11)
C3—N3—Fe1	126.39 (8)	H15—C11—C12	120.49 (7)
C3—N3—C7	118.71 (10)	H15—C11—C10	120.49 (7)
C13—N5—Fe1	112.85 (7)	C5—C6—C7	119.08 (11)
C9—N5—Fe1	128.59 (8)	H4—C6—C7	120.46 (7)
C9—N5—C13	118.53 (10)	H4—C6—C5	120.46 (7)
C1—N1—Fe1	166.97 (9)	C17—C16—C15	119.09 (11)
C19—N6—Fe1	113.35 (7)	H8—C16—C15	120.46 (7)
C15—N6—Fe1	127.81 (8)	H8—C16—C17	120.46 (7)
C15—N6—C19	118.79 (10)	C5—C4—C3	118.85 (11)
C2—N2—Fe1	170.07 (9)	H2—C4—C3	120.57 (7)
C14—C13—N5	115.01 (9)	H2—C4—C5	120.57 (7)
C12—C13—N5	122.39 (10)	C16—C17—C18	118.87 (11)
C12—C13—C14	122.48 (10)	H9—C17—C18	120.57 (7)
C20—C19—N6	114.49 (9)	H9—C17—C16	120.57 (7)
C18—C19—N6	122.12 (10)	C23—C22—C21	118.72 (12)
C18—C19—C20	123.37 (10)	H19—C22—C21	120.64 (8)
C8—C7—N3	116.58 (9)	H19—C22—C23	120.64 (8)
C6—C7—N3	122.00 (10)	C4—C5—C6	118.91 (11)
C6—C7—C8	121.41 (10)	H3—C5—C6	120.54 (7)
C19—C20—N4	107.83 (9)	H3—C5—C4	120.54 (7)
H11—C20—N4	110.14 (5)	C22—C21—Cl1	119.33 (10)
H11—C20—C19	110.14 (6)	C26—C21—Cl1	118.92 (11)
H12—C20—N4	110.14 (6)	C26—C21—C22	121.75 (13)
H12—C20—C19	110.14 (6)	C24—C23—C22	120.20 (13)
H12—C20—H11	108.5	H20—C23—C22	119.90 (8)
C16—C15—N6	122.12 (11)	H20—C23—C24	119.90 (9)
H7—C15—N6	118.94 (7)	C25—C26—C21	118.93 (14)
H7—C15—C16	118.94 (7)	H23—C26—C21	120.54 (9)
C13—C14—N4	109.73 (9)	H23—C26—C25	120.54 (9)
H18—C14—N4	109.72 (5)	C25—C24—C23	119.77 (14)
H18—C14—C13	109.72 (6)	H21—C24—C23	120.11 (9)
H17—C14—N4	109.72 (6)	H21—C24—C25	120.11 (9)
H17—C14—C13	109.72 (6)	C24—C25—C26	120.62 (14)
H17—C14—H18	108.2	H22—C25—C26	119.69 (9)
C11—C12—C13	118.71 (11)	H22—C25—C24	119.69 (9)
H16—C12—C13	120.64 (7)
Fe1—N4—C20—C19	41.65 (7)	C13—C14—N4—C8	83.76 (9)
Fe1—N4—C14—C13	−36.70 (7)	C13—C12—C11—C10	−1.35 (12)
Fe1—N4—C8—C7	1.14 (7)	C19—N6—C15—C16	2.39 (11)
Fe1—N3—C7—C8	−3.82 (8)	C19—C20—N4—C14	157.23 (8)
Fe1—N3—C7—C6	177.13 (8)	C19—C20—N4—C8	−77.94 (9)
Fe1—N3—C3—C4	−177.04 (10)	C19—C18—C17—C16	2.14 (13)
Fe1—N5—C13—C14	−5.91 (8)	C7—N3—C3—C4	0.53 (12)
Fe1—N5—C13—C12	177.89 (7)	C7—C8—N4—C20	117.98 (9)
Fe1—N5—C9—C10	−178.50 (9)	C7—C8—N4—C14	−117.00 (9)
Fe1—N6—C19—C20	2.85 (8)	C7—C6—C5—C4	0.57 (13)
Fe1—N6—C19—C18	−178.90 (7)	C20—C19—N6—C15	−179.56 (9)
Fe1—N6—C15—C16	179.60 (9)	C20—C19—C18—C17	177.14 (11)
Cl1—C21—C22—C23	179.58 (10)	C15—N6—C19—C18	−1.31 (11)
Cl1—C21—C26—C25	179.97 (11)	C15—C16—C17—C18	−1.13 (13)
N4—C20—C19—N6	−30.12 (10)	C14—C13—N5—C9	175.85 (9)
N4—C20—C19—C18	151.66 (8)	C14—C13—C12—C11	−174.61 (11)
N4—C14—C13—N5	29.01 (10)	C12—C13—N5—C9	−0.36 (13)
N4—C14—C13—C12	−154.79 (8)	C12—C11—C10—C9	0.49 (13)
N4—C8—C7—N3	1.71 (10)	C3—N3—C7—C8	178.32 (10)
N4—C8—C7—C6	−179.25 (9)	C3—N3—C7—C6	−0.72 (12)
N3—C7—C6—C5	0.16 (13)	C3—C4—C5—C6	−0.74 (14)
N3—C3—C4—C5	0.20 (14)	C8—C7—C6—C5	−178.83 (11)
N5—C13—C12—C11	1.32 (12)	C22—C21—C26—C25	0.11 (15)
N5—C9—C10—C11	0.49 (13)	C22—C23—C24—C25	−0.04 (16)
N6—C19—C18—C17	−0.96 (12)	C21—C22—C23—C24	0.52 (15)
N6—C15—C16—C17	−1.18 (13)	C21—C26—C25—C24	0.39 (16)
C13—N5—C9—C10	−0.56 (11)	C23—C22—C21—C26	−0.57 (15)
C13—C14—N4—C20	−151.89 (9)	C23—C24—C25—C26	−0.42 (16)

Bis(thiocyanato-κN)[tris(pyridin-2-ylmethyl)amine-κ⁴N,N',N'',N''']iron(II) chlorobenzene monosolvate (cl_120K)

Crystal data

[Fe(NCS)2(C18H18N4)]·C6H5Cl	F(000) = 1187.598
Mr = 574.94	Dx = 1.462 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
a = 14.3978 (3) Å	Cell parameters from 51755 reflections
b = 12.6710 (2) Å	θ = 2.1–32.2°
c = 15.2389 (3) Å	µ = 0.87 mm^−1
β = 110.070 (2)°	T = 120 K
V = 2611.28 (9) Å^3	Block, red
Z = 4	0.34 × 0.21 × 0.17 mm

Data collection

Rigaku XtaLAB Synergy-R diffractometer with a HyPix-Arc 100 detector	6487 independent reflections
Radiation source: micro-focus sealed X-ray tube, Mova (Mo) X-ray Source	5860 reflections with I ≥ 2σ(I)
Mirror monochromator	Rint = 0.025
Detector resolution: 10.0000 pixels mm^-1	θmax = 28.3°, θmin = 2.2°
ω scans	h = −19→19
Absorption correction: gaussian (CrysAlis PRO; Rigaku OD, 2025)	k = −16→16
Tmin = 0.557, Tmax = 1.000	l = −20→20
76156 measured reflections

Refinement

Refinement on F^2	43 constraints
Least-squares matrix: full	Primary atom site location: dual
R[F^2 > 2σ(F^2)] = 0.027	H-atom parameters constrained
wR(F^2) = 0.072	w = 1/[σ^2(Fo^2) + (0.043P)^2 + 0.8401P] where P = (Fo^2 + 2Fc^2)/3
S = 1.03	(Δ/σ)max = 0.0001
6487 reflections	Δρmax = 1.04 e Å^−3
325 parameters	Δρmin = −0.71 e Å^−3
0 restraints

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Fe1	0.660448 (11)	0.337559 (12)	0.318982 (10)	0.01721 (5)
S2	0.47550 (2)	0.04059 (2)	0.16868 (2)	0.02705 (8)
S1	0.74643 (3)	0.30196 (3)	0.04640 (2)	0.03248 (8)
Cl1	0.64581 (3)	0.03588 (3)	0.55671 (3)	0.04662 (10)
N3	0.60996 (7)	0.34397 (8)	0.42332 (7)	0.01937 (19)
N4	0.75176 (7)	0.45269 (7)	0.38554 (6)	0.01833 (18)
N6	0.77005 (7)	0.24353 (8)	0.39194 (6)	0.01914 (18)
N1	0.71099 (8)	0.33609 (8)	0.21409 (7)	0.0220 (2)
N5	0.57355 (7)	0.45745 (8)	0.26066 (6)	0.01982 (19)
N2	0.57225 (7)	0.22410 (8)	0.25658 (7)	0.0234 (2)
C19	0.62232 (8)	0.55047 (9)	0.27018 (7)	0.0201 (2)
C13	0.85594 (8)	0.29612 (9)	0.43338 (8)	0.0198 (2)
C7	0.65024 (8)	0.42028 (9)	0.48647 (7)	0.0197 (2)
C20	0.73233 (8)	0.54244 (9)	0.31851 (8)	0.0214 (2)
H11	0.76156 (8)	0.61695 (9)	0.35633 (8)	0.0256 (3)*
H12	0.76939 (8)	0.52846 (9)	0.26650 (8)	0.0256 (3)*
C15	0.47484 (9)	0.45660 (10)	0.21761 (8)	0.0242 (2)
H7	0.43454 (9)	0.38146 (10)	0.21208 (8)	0.0290 (3)*
C2	0.53170 (8)	0.14816 (9)	0.21928 (8)	0.0203 (2)
C1	0.72567 (9)	0.32273 (9)	0.14410 (8)	0.0214 (2)
C12	0.94131 (9)	0.24588 (10)	0.49025 (8)	0.0236 (2)
H16	1.00971 (9)	0.29117 (10)	0.52411 (8)	0.0283 (3)*
C14	0.85373 (8)	0.41094 (9)	0.40831 (8)	0.0216 (2)
H18	0.87829 (8)	0.42083 (9)	0.34719 (8)	0.0259 (3)*
H17	0.90520 (8)	0.45576 (9)	0.46789 (8)	0.0259 (3)*
C9	0.76777 (9)	0.13893 (9)	0.40618 (8)	0.0224 (2)
H13	0.69782 (9)	0.09589 (9)	0.37320 (8)	0.0269 (3)*
C3	0.53840 (9)	0.28287 (10)	0.43487 (8)	0.0245 (2)
H1	0.50578 (9)	0.21993 (10)	0.38352 (8)	0.0294 (3)*
C8	0.73146 (9)	0.48429 (9)	0.47194 (8)	0.0223 (2)
H5	0.80005 (9)	0.47455 (9)	0.53348 (8)	0.0267 (3)*
H6	0.71063 (9)	0.56908 (9)	0.46690 (8)	0.0267 (3)*
C10	0.85069 (10)	0.08304 (10)	0.46114 (8)	0.0262 (2)
H14	0.84659 (10)	−0.00288 (10)	0.47083 (8)	0.0314 (3)*
C18	0.57410 (9)	0.64444 (10)	0.23541 (8)	0.0243 (2)
H10	0.61561 (9)	0.71923 (10)	0.24515 (8)	0.0291 (3)*
C11	0.93878 (10)	0.13734 (10)	0.50362 (8)	0.0260 (2)
H15	1.00562 (10)	0.09500 (10)	0.54725 (8)	0.0312 (3)*
C16	0.42207 (9)	0.54734 (11)	0.17990 (8)	0.0284 (3)
H8	0.34132 (9)	0.54393 (11)	0.14399 (8)	0.0341 (3)*
C6	0.61942 (9)	0.43839 (10)	0.56249 (8)	0.0261 (2)
H4	0.65363 (9)	0.50155 (10)	0.61306 (8)	0.0314 (3)*
C4	0.50426 (10)	0.29614 (11)	0.50885 (9)	0.0289 (3)
H2	0.44575 (10)	0.24452 (11)	0.51632 (9)	0.0347 (3)*
C17	0.47247 (10)	0.64263 (11)	0.18804 (9)	0.0276 (3)
H9	0.43252 (10)	0.71551 (11)	0.15747 (9)	0.0331 (3)*
C22	0.75376 (10)	0.20500 (11)	0.64150 (10)	0.0320 (3)
H19	0.76906 (10)	0.21691 (11)	0.57606 (10)	0.0384 (3)*
C5	0.54517 (10)	0.37589 (12)	0.57365 (9)	0.0305 (3)
H3	0.51893 (10)	0.38906 (12)	0.63280 (9)	0.0365 (3)*
C21	0.69558 (10)	0.12172 (11)	0.65043 (10)	0.0308 (3)
C23	0.79285 (10)	0.27390 (12)	0.71700 (11)	0.0371 (3)
H20	0.83904 (10)	0.34112 (12)	0.71114 (11)	0.0445 (4)*
C26	0.67582 (12)	0.10470 (12)	0.73186 (12)	0.0415 (4)
H23	0.62918 (12)	0.03778 (12)	0.73746 (12)	0.0498 (4)*
C24	0.77364 (12)	0.25783 (14)	0.79924 (11)	0.0432 (4)
H21	0.80440 (12)	0.31222 (14)	0.85870 (11)	0.0518 (4)*
C25	0.71554 (14)	0.17302 (14)	0.80637 (12)	0.0464 (4)
H22	0.70087 (14)	0.15993 (14)	0.87198 (12)	0.0557 (5)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Fe1	0.01938 (9)	0.01920 (9)	0.01321 (8)	−0.00243 (6)	0.00581 (6)	−0.00078 (5)
S2	0.02538 (15)	0.02543 (15)	0.03076 (16)	−0.00510 (11)	0.01018 (12)	−0.00867 (12)
S1	0.0509 (2)	0.03065 (17)	0.02227 (15)	0.01067 (14)	0.02076 (14)	0.00468 (12)
Cl1	0.0528 (2)	0.0371 (2)	0.0466 (2)	−0.00139 (16)	0.01266 (18)	−0.00290 (16)
N3	0.0204 (4)	0.0233 (5)	0.0151 (4)	−0.0021 (4)	0.0069 (4)	−0.0005 (3)
N4	0.0195 (4)	0.0180 (4)	0.0166 (4)	−0.0023 (3)	0.0051 (3)	0.0001 (3)
N6	0.0230 (5)	0.0189 (4)	0.0162 (4)	−0.0015 (4)	0.0077 (4)	−0.0003 (3)
N1	0.0270 (5)	0.0234 (5)	0.0174 (5)	0.0003 (4)	0.0099 (4)	0.0004 (4)
N5	0.0205 (5)	0.0229 (5)	0.0147 (4)	−0.0008 (4)	0.0044 (3)	−0.0011 (3)
N2	0.0251 (5)	0.0251 (5)	0.0188 (5)	−0.0055 (4)	0.0062 (4)	−0.0038 (4)
C19	0.0219 (5)	0.0223 (5)	0.0157 (5)	0.0001 (4)	0.0060 (4)	0.0013 (4)
C13	0.0208 (5)	0.0202 (5)	0.0177 (5)	0.0005 (4)	0.0059 (4)	0.0008 (4)
C7	0.0217 (5)	0.0229 (5)	0.0140 (5)	0.0015 (4)	0.0057 (4)	−0.0003 (4)
C20	0.0229 (5)	0.0204 (5)	0.0202 (5)	−0.0015 (4)	0.0065 (4)	0.0026 (4)
C15	0.0215 (5)	0.0297 (6)	0.0187 (5)	−0.0013 (5)	0.0036 (4)	−0.0030 (4)
C2	0.0209 (5)	0.0228 (5)	0.0173 (5)	−0.0027 (4)	0.0066 (4)	−0.0028 (4)
C1	0.0279 (6)	0.0207 (5)	0.0173 (5)	0.0026 (4)	0.0099 (4)	0.0019 (4)
C12	0.0240 (6)	0.0251 (6)	0.0203 (5)	0.0031 (5)	0.0059 (4)	0.0004 (4)
C14	0.0196 (5)	0.0218 (5)	0.0222 (5)	−0.0024 (4)	0.0057 (4)	0.0012 (4)
C9	0.0300 (6)	0.0197 (5)	0.0188 (5)	−0.0016 (4)	0.0101 (5)	−0.0003 (4)
C3	0.0238 (5)	0.0306 (6)	0.0205 (5)	−0.0061 (5)	0.0094 (4)	−0.0011 (4)
C8	0.0252 (5)	0.0232 (5)	0.0174 (5)	−0.0037 (4)	0.0060 (4)	−0.0035 (4)
C10	0.0359 (7)	0.0207 (6)	0.0228 (6)	0.0025 (5)	0.0111 (5)	0.0014 (4)
C18	0.0273 (6)	0.0237 (6)	0.0213 (5)	0.0031 (5)	0.0076 (5)	0.0034 (4)
C11	0.0306 (6)	0.0247 (6)	0.0221 (5)	0.0057 (5)	0.0084 (5)	0.0020 (5)
C16	0.0227 (6)	0.0369 (7)	0.0217 (5)	0.0037 (5)	0.0027 (4)	−0.0011 (5)
C6	0.0289 (6)	0.0329 (6)	0.0177 (5)	0.0013 (5)	0.0093 (5)	−0.0035 (5)
C4	0.0267 (6)	0.0402 (7)	0.0236 (6)	−0.0044 (5)	0.0135 (5)	0.0007 (5)
C17	0.0269 (6)	0.0308 (6)	0.0230 (6)	0.0074 (5)	0.0062 (5)	0.0047 (5)
C22	0.0327 (7)	0.0345 (7)	0.0335 (7)	0.0033 (5)	0.0176 (6)	0.0078 (6)
C5	0.0315 (6)	0.0436 (8)	0.0205 (6)	0.0014 (6)	0.0143 (5)	−0.0005 (5)
C21	0.0320 (6)	0.0290 (6)	0.0341 (7)	0.0050 (5)	0.0149 (5)	0.0063 (5)
C23	0.0269 (6)	0.0359 (7)	0.0478 (9)	0.0012 (5)	0.0119 (6)	0.0017 (6)
C26	0.0519 (9)	0.0357 (8)	0.0492 (9)	0.0069 (7)	0.0332 (7)	0.0126 (7)
C24	0.0415 (8)	0.0480 (9)	0.0337 (7)	0.0166 (7)	0.0046 (6)	−0.0021 (6)
C25	0.0658 (11)	0.0472 (9)	0.0348 (8)	0.0202 (8)	0.0283 (8)	0.0119 (7)

Geometric parameters (Å, º)

Fe1—N3	1.9638 (10)	C14—H18	1.1110
Fe1—N4	1.9925 (9)	C14—H17	1.1110
Fe1—N6	1.9854 (10)	C9—H13	1.1030
Fe1—N1	1.9705 (10)	C9—C10	1.3936 (17)
Fe1—N5	1.9748 (10)	C3—H1	1.1030
Fe1—N2	1.9377 (10)	C3—C4	1.3860 (16)
S2—C2	1.6368 (12)	C8—H5	1.1110
S1—C1	1.6373 (12)	C8—H6	1.1110
Cl1—C21	1.7417 (15)	C10—H14	1.1030
N3—C7	1.3470 (14)	C10—C11	1.3919 (18)
N3—C3	1.3477 (15)	C18—H10	1.1030
N4—C20	1.4896 (14)	C18—C17	1.3920 (17)
N4—C14	1.4853 (14)	C11—H15	1.1030
N4—C8	1.4977 (14)	C16—H8	1.1030
N6—C13	1.3550 (14)	C16—C17	1.3922 (19)
N6—C9	1.3453 (15)	C6—H4	1.1030
N1—C1	1.1686 (16)	C6—C5	1.3869 (19)
N5—C19	1.3540 (15)	C4—H2	1.1030
N5—C15	1.3455 (15)	C4—C5	1.3943 (19)
N2—C2	1.1671 (16)	C17—H9	1.1030
C19—C20	1.5037 (16)	C22—H19	1.1030
C19—C18	1.3885 (16)	C22—C21	1.3827 (19)
C13—C12	1.3915 (16)	C22—C23	1.399 (2)
C13—C14	1.5017 (16)	C5—H3	1.1030
C7—C8	1.5007 (16)	C21—C26	1.382 (2)
C7—C6	1.3944 (15)	C23—H20	1.1030
C20—H11	1.1110	C23—C24	1.388 (2)
C20—H12	1.1110	C26—H23	1.1030
C15—H7	1.1030	C26—C25	1.386 (3)
C15—C16	1.3891 (18)	C24—H21	1.1030
C12—H16	1.1030	C24—C25	1.389 (3)
C12—C11	1.3927 (17)	C25—H22	1.1030
N4—Fe1—N3	85.44 (4)	H17—C14—N4	109.72 (6)
N6—Fe1—N3	90.88 (4)	H17—C14—C13	109.72 (6)
N6—Fe1—N4	84.00 (4)	H17—C14—H18	108.2
N1—Fe1—N3	178.17 (4)	H13—C9—N6	118.85 (7)
N1—Fe1—N4	93.27 (4)	C10—C9—N6	122.29 (11)
N1—Fe1—N6	90.27 (4)	C10—C9—H13	118.85 (7)
N5—Fe1—N3	88.81 (4)	H1—C3—N3	118.76 (7)
N5—Fe1—N4	82.61 (4)	C4—C3—N3	122.47 (11)
N5—Fe1—N6	166.59 (4)	C4—C3—H1	118.76 (8)
N5—Fe1—N1	89.74 (4)	C7—C8—N4	112.47 (9)
N2—Fe1—N3	93.77 (4)	H5—C8—N4	109.10 (6)
N2—Fe1—N4	178.86 (4)	H5—C8—C7	109.10 (6)
N2—Fe1—N6	95.20 (4)	H6—C8—N4	109.10 (6)
N2—Fe1—N1	87.54 (4)	H6—C8—C7	109.10 (6)
N2—Fe1—N5	98.20 (4)	H6—C8—H5	107.8
C7—N3—Fe1	114.83 (8)	H14—C10—C9	120.51 (7)
C3—N3—Fe1	126.44 (8)	C11—C10—C9	118.97 (11)
C3—N3—C7	118.69 (10)	C11—C10—H14	120.51 (7)
C20—N4—Fe1	105.90 (7)	H10—C18—C19	120.57 (7)
C14—N4—Fe1	106.54 (7)	C17—C18—C19	118.87 (12)
C14—N4—C20	111.72 (9)	C17—C18—H10	120.57 (8)
C8—N4—Fe1	110.46 (7)	C10—C11—C12	119.04 (12)
C8—N4—C20	110.57 (9)	H15—C11—C12	120.48 (7)
C8—N4—C14	111.43 (9)	H15—C11—C10	120.48 (7)
C13—N6—Fe1	112.88 (8)	H8—C16—C15	120.44 (7)
C9—N6—Fe1	128.52 (8)	C17—C16—C15	119.12 (11)
C9—N6—C13	118.57 (10)	C17—C16—H8	120.44 (7)
C1—N1—Fe1	167.03 (10)	H4—C6—C7	120.45 (7)
C19—N5—Fe1	113.35 (7)	C5—C6—C7	119.10 (12)
C15—N5—Fe1	127.83 (8)	C5—C6—H4	120.45 (7)
C15—N5—C19	118.77 (10)	H2—C4—C3	120.57 (8)
C2—N2—Fe1	169.98 (10)	C5—C4—C3	118.85 (12)
C20—C19—N5	114.45 (10)	C5—C4—H2	120.57 (7)
C18—C19—N5	122.18 (11)	C16—C17—C18	118.91 (12)
C18—C19—C20	123.34 (11)	H9—C17—C18	120.55 (8)
C12—C13—N6	122.36 (11)	H9—C17—C16	120.55 (7)
C14—C13—N6	114.94 (10)	C21—C22—H19	120.61 (8)
C14—C13—C12	122.59 (10)	C23—C22—H19	120.61 (8)
C8—C7—N3	116.67 (10)	C23—C22—C21	118.79 (13)
C6—C7—N3	122.00 (11)	C4—C5—C6	118.88 (11)
C6—C7—C8	121.33 (10)	H3—C5—C6	120.56 (7)
C19—C20—N4	107.81 (9)	H3—C5—C4	120.56 (7)
H11—C20—N4	110.14 (6)	C22—C21—Cl1	119.24 (11)
H11—C20—C19	110.14 (6)	C26—C21—Cl1	119.03 (12)
H12—C20—N4	110.14 (6)	C26—C21—C22	121.72 (14)
H12—C20—C19	110.14 (6)	H20—C23—C22	119.92 (8)
H12—C20—H11	108.5	C24—C23—C22	120.15 (14)
H7—C15—N5	118.95 (7)	C24—C23—H20	119.92 (10)
C16—C15—N5	122.09 (12)	H23—C26—C21	120.52 (10)
C16—C15—H7	118.95 (7)	C25—C26—C21	118.95 (15)
N2—C2—S2	179.03 (11)	C25—C26—H23	120.52 (9)
N1—C1—S1	179.07 (11)	H21—C24—C23	120.13 (10)
H16—C12—C13	120.62 (7)	C25—C24—C23	119.75 (15)
C11—C12—C13	118.75 (11)	C25—C24—H21	120.13 (10)
C11—C12—H16	120.62 (7)	C24—C25—C26	120.63 (15)
C13—C14—N4	109.72 (9)	H22—C25—C26	119.68 (9)
H18—C14—N4	109.72 (6)	H22—C25—C24	119.68 (10)
H18—C14—C13	109.72 (6)
Fe1—N3—C7—C8	−3.77 (9)	C19—C20—N4—C8	−77.99 (10)
Fe1—N3—C7—C6	177.14 (8)	C19—C18—C17—C16	2.17 (13)
Fe1—N3—C3—C4	−177.03 (10)	C13—N6—C9—C10	−0.64 (12)
Fe1—N4—C20—C19	41.70 (7)	C13—C12—C11—C10	−1.14 (13)
Fe1—N4—C14—C13	−36.73 (7)	C13—C14—N4—C20	−151.94 (9)
Fe1—N4—C8—C7	1.17 (7)	C13—C14—N4—C8	83.82 (10)
Fe1—N6—C13—C12	177.93 (7)	C7—N3—C3—C4	0.48 (13)
Fe1—N6—C13—C14	−5.86 (8)	C7—C8—N4—C20	118.07 (10)
Fe1—N6—C9—C10	−178.56 (9)	C7—C8—N4—C14	−117.05 (10)
Fe1—N5—C19—C20	2.91 (8)	C7—C6—C5—C4	0.59 (14)
Fe1—N5—C19—C18	−178.87 (8)	C20—C19—N5—C15	−179.50 (9)
Fe1—N5—C15—C16	179.46 (10)	C20—C19—C18—C17	177.12 (11)
Cl1—C21—C22—C23	179.59 (11)	C15—N5—C19—C18	−1.28 (12)
Cl1—C21—C26—C25	179.96 (12)	C15—C16—C17—C18	−1.25 (14)
N3—C7—C8—N4	1.66 (11)	C12—C13—N6—C9	−0.31 (13)
N3—C7—C6—C5	0.11 (13)	C12—C11—C10—C9	0.26 (13)
N3—C3—C4—C5	0.22 (15)	C14—C13—N6—C9	175.90 (9)
N4—C20—C19—N5	−30.17 (10)	C14—C13—C12—C11	−174.72 (11)
N4—C20—C19—C18	151.63 (9)	C3—N3—C7—C8	178.44 (11)
N4—C14—C13—N6	28.97 (10)	C3—N3—C7—C6	−0.65 (13)
N4—C14—C13—C12	−154.83 (9)	C3—C4—C5—C6	−0.75 (15)
N4—C8—C7—C6	−179.25 (9)	C8—C7—C6—C5	−178.93 (12)
N6—C13—C12—C11	1.20 (13)	C22—C21—C26—C25	−0.04 (16)
N6—C9—C10—C11	0.66 (13)	C22—C23—C24—C25	0.07 (16)
N5—C19—C18—C17	−0.94 (13)	C21—C22—C23—C24	0.39 (16)
N5—C15—C16—C17	−1.01 (14)	C21—C26—C25—C24	0.52 (17)
C19—N5—C15—C16	2.27 (12)	C23—C22—C21—C26	−0.41 (16)
C19—C20—N4—C14	157.30 (9)	C23—C24—C25—C26	−0.54 (17)

Bis(thiocyanato-κN)[tris(pyridin-2-ylmethyl)amine-κ⁴N,N',N'',N''']iron(II) chlorobenzene monosolvate (cl_130K)

Crystal data

[Fe(NCS)2(C18H18N4)]·C6H5Cl	F(000) = 1187.598
Mr = 574.94	Dx = 1.460 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
a = 14.4057 (3) Å	Cell parameters from 50890 reflections
b = 12.6757 (2) Å	θ = 2.0–32.0°
c = 15.2461 (3) Å	µ = 0.87 mm^−1
β = 110.058 (2)°	T = 130 K
V = 2615.11 (9) Å^3	Block, red
Z = 4	0.32 × 0.21 × 0.17 mm

Data collection

Rigaku XtaLAB Synergy-R diffractometer with a HyPix-Arc 100 detector	6493 independent reflections
Radiation source: micro-focus sealed X-ray tube, Mova (Mo) X-ray Source	5859 reflections with I ≥ 2σ(I)
Mirror monochromator	Rint = 0.025
Detector resolution: 10.0000 pixels mm^-1	θmax = 28.3°, θmin = 2.2°
ω scans	h = −19→19
Absorption correction: gaussian (CrysAlis PRO; Rigaku OD, 2025)	k = −16→16
Tmin = 0.570, Tmax = 1.000	l = −20→20
76285 measured reflections

Refinement

Refinement on F^2	43 constraints
Least-squares matrix: full	Primary atom site location: dual
R[F^2 > 2σ(F^2)] = 0.028	H-atom parameters constrained
wR(F^2) = 0.077	w = 1/[σ^2(Fo^2) + (0.0452P)^2 + 0.8555P] where P = (Fo^2 + 2Fc^2)/3
S = 1.04	(Δ/σ)max = 0.001
6493 reflections	Δρmax = 1.24 e Å^−3
325 parameters	Δρmin = −0.80 e Å^−3
0 restraints

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Fe1	0.339532 (12)	0.337497 (13)	0.681067 (11)	0.01836 (6)
S2	0.52450 (2)	0.04078 (3)	0.83134 (2)	0.02882 (8)
S1	0.25365 (3)	0.30201 (3)	0.95353 (2)	0.03485 (9)
Cl1	0.35411 (4)	0.03593 (3)	0.44308 (3)	0.05044 (11)
N3	0.38996 (8)	0.34398 (8)	0.57673 (7)	0.0209 (2)
N4	0.24821 (7)	0.45262 (8)	0.61454 (7)	0.01953 (19)
N5	0.22994 (8)	0.24353 (8)	0.60813 (7)	0.0204 (2)
N6	0.42638 (7)	0.45740 (8)	0.73937 (7)	0.0212 (2)
N1	0.28903 (8)	0.33606 (8)	0.78592 (7)	0.0235 (2)
N2	0.42767 (8)	0.22410 (9)	0.74339 (7)	0.0248 (2)
C19	0.37762 (9)	0.55044 (10)	0.72982 (8)	0.0213 (2)
C13	0.14421 (9)	0.29617 (10)	0.56686 (8)	0.0209 (2)
C7	0.34969 (9)	0.42015 (10)	0.51367 (8)	0.0210 (2)
C14	0.14627 (9)	0.41092 (10)	0.59184 (9)	0.0231 (2)
H18	0.12173 (9)	0.42081 (10)	0.65294 (9)	0.0277 (3)*
H17	0.09480 (9)	0.45568 (10)	0.53228 (9)	0.0277 (3)*
C15	0.52496 (9)	0.45650 (11)	0.78237 (8)	0.0257 (3)
H7	0.56519 (9)	0.38136 (11)	0.78790 (8)	0.0308 (3)*
C20	0.26770 (9)	0.54241 (10)	0.68147 (8)	0.0227 (2)
H11	0.23853 (9)	0.61687 (10)	0.64360 (8)	0.0273 (3)*
H12	0.23062 (9)	0.52856 (10)	0.73345 (8)	0.0273 (3)*
C1	0.27440 (9)	0.32274 (9)	0.85582 (9)	0.0228 (2)
C9	0.23199 (10)	0.13895 (10)	0.59379 (8)	0.0239 (2)
H13	0.30183 (10)	0.09584 (10)	0.62676 (8)	0.0287 (3)*
C12	0.05882 (9)	0.24585 (10)	0.50995 (9)	0.0249 (2)
H16	−0.00951 (9)	0.29117 (10)	0.47614 (9)	0.0299 (3)*
C2	0.46825 (9)	0.14816 (10)	0.78065 (8)	0.0216 (2)
C3	0.46142 (9)	0.28289 (11)	0.56513 (9)	0.0264 (3)
H1	0.49396 (9)	0.21991 (11)	0.61639 (9)	0.0316 (3)*
C8	0.26834 (9)	0.48411 (10)	0.52810 (8)	0.0239 (2)
H5	0.19980 (9)	0.47414 (10)	0.46664 (8)	0.0287 (3)*
H6	0.28900 (9)	0.56891 (10)	0.53296 (8)	0.0287 (3)*
C10	0.14927 (10)	0.08316 (10)	0.53889 (9)	0.0280 (3)
H14	0.15341 (10)	−0.00271 (10)	0.52911 (9)	0.0335 (3)*
C18	0.42590 (10)	0.64432 (10)	0.76446 (9)	0.0260 (3)
H10	0.38443 (10)	0.71910 (10)	0.75467 (9)	0.0312 (3)*
C11	0.06120 (10)	0.13746 (11)	0.49649 (9)	0.0279 (3)
H15	−0.00564 (10)	0.09521 (11)	0.45292 (9)	0.0334 (3)*
C17	0.52742 (10)	0.64261 (11)	0.81172 (9)	0.0297 (3)
H9	0.56736 (10)	0.71552 (11)	0.84207 (9)	0.0356 (3)*
C6	0.38041 (10)	0.43840 (11)	0.43761 (9)	0.0280 (3)
H4	0.34624 (10)	0.50156 (11)	0.38709 (9)	0.0336 (3)*
C16	0.57776 (10)	0.54715 (12)	0.82005 (9)	0.0302 (3)
H8	0.65844 (10)	0.54365 (12)	0.85609 (9)	0.0362 (3)*
C4	0.49558 (10)	0.29622 (12)	0.49123 (10)	0.0308 (3)
H2	0.55414 (10)	0.24471 (12)	0.48379 (10)	0.0370 (3)*
C5	0.45466 (11)	0.37581 (13)	0.42652 (9)	0.0329 (3)
H3	0.48085 (11)	0.38890 (13)	0.36737 (9)	0.0395 (4)*
C21	0.30447 (11)	0.12174 (12)	0.34933 (11)	0.0329 (3)
C22	0.24632 (11)	0.20491 (12)	0.35836 (11)	0.0342 (3)
H19	0.23103 (11)	0.21682 (12)	0.42378 (11)	0.0410 (4)*
C23	0.20728 (11)	0.27360 (13)	0.28291 (12)	0.0402 (3)
H20	0.16100 (11)	0.34070 (13)	0.28878 (12)	0.0483 (4)*
C26	0.32418 (13)	0.10488 (13)	0.26802 (13)	0.0446 (4)
H23	0.37086 (13)	0.03805 (13)	0.26243 (13)	0.0535 (5)*
C24	0.22640 (13)	0.25786 (15)	0.20073 (12)	0.0462 (4)
H21	0.19567 (13)	0.31232 (15)	0.14137 (12)	0.0554 (5)*
C25	0.28453 (15)	0.17301 (15)	0.19360 (13)	0.0498 (5)
H22	0.29919 (15)	0.15988 (15)	0.12802 (13)	0.0598 (5)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Fe1	0.02068 (9)	0.02040 (10)	0.01416 (9)	0.00269 (6)	0.00617 (6)	0.00088 (6)
S2	0.02708 (16)	0.02707 (16)	0.03287 (17)	0.00555 (12)	0.01098 (13)	0.00931 (12)
S1	0.0547 (2)	0.03276 (18)	0.02385 (16)	−0.01164 (16)	0.02224 (16)	−0.00515 (13)
Cl1	0.0572 (3)	0.0401 (2)	0.0504 (2)	0.00148 (18)	0.0137 (2)	0.00320 (17)
N3	0.0221 (5)	0.0246 (5)	0.0166 (5)	0.0021 (4)	0.0072 (4)	0.0004 (4)
N4	0.0212 (5)	0.0193 (5)	0.0172 (4)	0.0026 (4)	0.0056 (4)	−0.0003 (4)
N5	0.0245 (5)	0.0202 (5)	0.0170 (4)	0.0012 (4)	0.0079 (4)	0.0001 (4)
N6	0.0221 (5)	0.0243 (5)	0.0159 (4)	0.0010 (4)	0.0047 (4)	0.0010 (4)
N1	0.0282 (5)	0.0255 (5)	0.0187 (5)	−0.0002 (4)	0.0106 (4)	−0.0006 (4)
N2	0.0264 (5)	0.0267 (5)	0.0202 (5)	0.0058 (4)	0.0067 (4)	0.0039 (4)
C19	0.0234 (6)	0.0233 (6)	0.0166 (5)	−0.0000 (4)	0.0063 (4)	−0.0012 (4)
C13	0.0222 (5)	0.0216 (6)	0.0184 (5)	−0.0006 (4)	0.0062 (4)	−0.0008 (4)
C7	0.0231 (5)	0.0244 (6)	0.0153 (5)	−0.0010 (4)	0.0062 (4)	0.0006 (4)
C14	0.0214 (5)	0.0228 (6)	0.0238 (6)	0.0023 (4)	0.0061 (4)	−0.0021 (5)
C15	0.0233 (6)	0.0315 (7)	0.0196 (5)	0.0015 (5)	0.0040 (4)	0.0036 (5)
C20	0.0241 (6)	0.0221 (6)	0.0211 (5)	0.0019 (4)	0.0066 (5)	−0.0025 (4)
C1	0.0297 (6)	0.0223 (5)	0.0184 (6)	−0.0027 (4)	0.0109 (5)	−0.0023 (4)
C9	0.0319 (6)	0.0208 (6)	0.0205 (5)	0.0023 (5)	0.0108 (5)	0.0005 (4)
C12	0.0248 (6)	0.0259 (6)	0.0222 (6)	−0.0035 (5)	0.0057 (5)	−0.0006 (5)
C2	0.0218 (5)	0.0243 (6)	0.0187 (5)	0.0028 (4)	0.0069 (4)	0.0025 (4)
C3	0.0254 (6)	0.0331 (7)	0.0222 (6)	0.0066 (5)	0.0101 (5)	0.0014 (5)
C8	0.0275 (6)	0.0245 (6)	0.0187 (5)	0.0039 (5)	0.0066 (5)	0.0043 (4)
C10	0.0386 (7)	0.0220 (6)	0.0240 (6)	−0.0030 (5)	0.0117 (5)	−0.0022 (5)
C18	0.0285 (6)	0.0259 (6)	0.0230 (6)	−0.0034 (5)	0.0080 (5)	−0.0039 (5)
C11	0.0326 (7)	0.0265 (6)	0.0235 (6)	−0.0065 (5)	0.0083 (5)	−0.0023 (5)
C17	0.0289 (7)	0.0333 (7)	0.0251 (6)	−0.0081 (5)	0.0068 (5)	−0.0052 (5)
C6	0.0306 (6)	0.0350 (7)	0.0192 (6)	−0.0015 (5)	0.0098 (5)	0.0042 (5)
C16	0.0241 (6)	0.0394 (8)	0.0232 (6)	−0.0037 (5)	0.0031 (5)	0.0012 (5)
C4	0.0275 (6)	0.0437 (8)	0.0252 (6)	0.0044 (6)	0.0143 (5)	−0.0010 (6)
C5	0.0338 (7)	0.0465 (8)	0.0226 (6)	−0.0008 (6)	0.0151 (5)	0.0011 (6)
C21	0.0340 (7)	0.0312 (7)	0.0363 (7)	−0.0054 (6)	0.0156 (6)	−0.0071 (6)
C22	0.0351 (7)	0.0374 (8)	0.0355 (7)	−0.0043 (6)	0.0191 (6)	−0.0088 (6)
C23	0.0288 (7)	0.0386 (8)	0.0521 (9)	−0.0016 (6)	0.0124 (7)	−0.0020 (7)
C26	0.0551 (9)	0.0382 (8)	0.0537 (10)	−0.0076 (7)	0.0357 (8)	−0.0152 (7)
C24	0.0453 (9)	0.0510 (10)	0.0356 (8)	−0.0176 (8)	0.0054 (7)	0.0024 (7)
C25	0.0707 (12)	0.0503 (10)	0.0374 (9)	−0.0217 (9)	0.0301 (9)	−0.0129 (7)

Geometric parameters (Å, º)

Fe1—N3	1.9641 (10)	C9—H13	1.1030
Fe1—N4	1.9934 (10)	C9—C10	1.3916 (18)
Fe1—N5	1.9858 (10)	C12—H16	1.1030
Fe1—N6	1.9754 (11)	C12—C11	1.3913 (18)
Fe1—N1	1.9705 (11)	C3—H1	1.1030
Fe1—N2	1.9374 (11)	C3—C4	1.3858 (18)
S2—C2	1.6360 (13)	C8—H5	1.1110
S1—C1	1.6380 (13)	C8—H6	1.1110
Cl1—C21	1.7425 (16)	C10—H14	1.1030
N3—C7	1.3456 (15)	C10—C11	1.392 (2)
N3—C3	1.3474 (16)	C18—H10	1.1030
N4—C14	1.4857 (15)	C18—C17	1.3912 (19)
N4—C20	1.4896 (15)	C11—H15	1.1030
N4—C8	1.4975 (15)	C17—H9	1.1030
N5—C13	1.3540 (15)	C17—C16	1.394 (2)
N5—C9	1.3456 (16)	C6—H4	1.1030
N6—C19	1.3548 (16)	C6—C5	1.388 (2)
N6—C15	1.3446 (16)	C16—H8	1.1030
N1—C1	1.1673 (17)	C4—H2	1.1030
N2—C2	1.1676 (17)	C4—C5	1.393 (2)
C19—C20	1.5035 (16)	C5—H3	1.1030
C19—C18	1.3881 (17)	C21—C22	1.383 (2)
C13—C14	1.5013 (17)	C21—C26	1.380 (2)
C13—C12	1.3930 (17)	C22—H19	1.1030
C7—C8	1.5019 (17)	C22—C23	1.398 (2)
C7—C6	1.3950 (16)	C23—H20	1.1030
C14—H18	1.1110	C23—C24	1.386 (2)
C14—H17	1.1110	C26—H23	1.1030
C15—H7	1.1030	C26—C25	1.384 (3)
C15—C16	1.3889 (19)	C24—H21	1.1030
C20—H11	1.1110	C24—C25	1.390 (3)
C20—H12	1.1110	C25—H22	1.1030
N4—Fe1—N3	85.42 (4)	C10—C9—N5	122.44 (12)
N5—Fe1—N3	90.88 (4)	C10—C9—H13	118.78 (8)
N5—Fe1—N4	83.97 (4)	H16—C12—C13	120.56 (7)
N6—Fe1—N3	88.80 (4)	C11—C12—C13	118.87 (12)
N6—Fe1—N4	82.61 (4)	C11—C12—H16	120.56 (8)
N6—Fe1—N5	166.56 (4)	N2—C2—S2	179.12 (12)
N1—Fe1—N3	178.13 (4)	H1—C3—N3	118.76 (7)
N1—Fe1—N4	93.25 (4)	C4—C3—N3	122.48 (12)
N1—Fe1—N5	90.28 (4)	C4—C3—H1	118.76 (8)
N1—Fe1—N6	89.73 (4)	C7—C8—N4	112.42 (10)
N2—Fe1—N3	93.79 (4)	H5—C8—N4	109.12 (6)
N2—Fe1—N4	178.85 (4)	H5—C8—C7	109.12 (6)
N2—Fe1—N5	95.22 (4)	H6—C8—N4	109.12 (6)
N2—Fe1—N6	98.21 (5)	H6—C8—C7	109.12 (7)
N2—Fe1—N1	87.56 (4)	H6—C8—H5	107.9
C7—N3—Fe1	114.85 (8)	H14—C10—C9	120.53 (8)
C3—N3—Fe1	126.42 (9)	C11—C10—C9	118.94 (12)
C3—N3—C7	118.70 (11)	C11—C10—H14	120.53 (8)
C14—N4—Fe1	106.57 (7)	H10—C18—C19	120.52 (7)
C20—N4—Fe1	105.92 (7)	C17—C18—C19	118.97 (12)
C20—N4—C14	111.74 (9)	C17—C18—H10	120.52 (8)
C8—N4—Fe1	110.47 (7)	C10—C11—C12	118.97 (12)
C8—N4—C14	111.36 (9)	H15—C11—C12	120.52 (8)
C8—N4—C20	110.57 (9)	H15—C11—C10	120.52 (8)
C13—N5—Fe1	112.83 (8)	H9—C17—C18	120.58 (8)
C9—N5—Fe1	128.64 (9)	C16—C17—C18	118.84 (12)
C9—N5—C13	118.51 (11)	C16—C17—H9	120.58 (8)
C19—N6—Fe1	113.35 (8)	H4—C6—C7	120.53 (8)
C15—N6—Fe1	127.80 (9)	C5—C6—C7	118.95 (12)
C15—N6—C19	118.80 (11)	C5—C6—H4	120.53 (8)
C1—N1—Fe1	167.02 (10)	C17—C16—C15	119.11 (12)
C2—N2—Fe1	170.01 (10)	H8—C16—C15	120.45 (8)
C20—C19—N6	114.45 (10)	H8—C16—C17	120.45 (8)
C18—C19—N6	122.12 (11)	H2—C4—C3	120.59 (8)
C18—C19—C20	123.41 (11)	C5—C4—C3	118.83 (13)
C14—C13—N5	115.09 (10)	C5—C4—H2	120.59 (8)
C12—C13—N5	122.26 (11)	C4—C5—C6	118.98 (12)
C12—C13—C14	122.55 (11)	H3—C5—C6	120.51 (8)
C8—C7—N3	116.71 (10)	H3—C5—C4	120.51 (8)
C6—C7—N3	122.07 (12)	C22—C21—Cl1	119.11 (12)
C6—C7—C8	121.22 (11)	C26—C21—Cl1	119.16 (13)
C13—C14—N4	109.62 (9)	C26—C21—C22	121.73 (15)
H18—C14—N4	109.75 (6)	H19—C22—C21	120.67 (9)
H18—C14—C13	109.75 (6)	C23—C22—C21	118.65 (14)
H17—C14—N4	109.75 (6)	C23—C22—H19	120.67 (9)
H17—C14—C13	109.75 (6)	H20—C23—C22	119.82 (9)
H17—C14—H18	108.2	C24—C23—C22	120.37 (15)
H7—C15—N6	118.94 (7)	C24—C23—H20	119.82 (11)
C16—C15—N6	122.12 (12)	H23—C26—C21	120.47 (10)
C16—C15—H7	118.94 (8)	C25—C26—C21	119.06 (16)
C19—C20—N4	107.87 (9)	C25—C26—H23	120.47 (10)
H11—C20—N4	110.13 (6)	H21—C24—C23	120.21 (11)
H11—C20—C19	110.13 (7)	C25—C24—C23	119.59 (16)
H12—C20—N4	110.13 (6)	C25—C24—H21	120.21 (10)
H12—C20—C19	110.13 (6)	C24—C25—C26	120.60 (16)
H12—C20—H11	108.4	H22—C25—C26	119.70 (10)
N1—C1—S1	179.07 (11)	H22—C25—C24	119.70 (10)
H13—C9—N5	118.78 (7)
Fe1—N3—C7—C8	−3.82 (9)	C19—C20—N4—C8	−78.10 (10)
Fe1—N3—C7—C6	177.13 (9)	C19—C18—C17—C16	2.06 (14)
Fe1—N3—C3—C4	−176.99 (11)	C13—N5—C9—C10	−0.52 (12)
Fe1—N4—C14—C13	−36.71 (7)	C13—C14—N4—C20	−151.97 (9)
Fe1—N4—C20—C19	41.61 (7)	C13—C14—N4—C8	83.82 (10)
Fe1—N4—C8—C7	1.02 (8)	C13—C12—C11—C10	−1.19 (14)
Fe1—N5—C13—C14	−5.84 (8)	C7—N3—C3—C4	0.61 (14)
Fe1—N5—C13—C12	177.91 (8)	C7—C8—N4—C14	−117.20 (10)
Fe1—N5—C9—C10	−178.51 (10)	C7—C8—N4—C20	117.95 (10)
Fe1—N6—C19—C20	2.89 (8)	C7—C6—C5—C4	0.52 (15)
Fe1—N6—C19—C18	−178.77 (8)	C14—C13—N5—C9	175.87 (10)
Fe1—N6—C15—C16	179.45 (10)	C14—C13—C12—C11	−174.73 (12)
Cl1—C21—C22—C23	179.67 (11)	C15—N6—C19—C20	−179.53 (11)
Cl1—C21—C26—C25	179.88 (13)	C15—N6—C19—C18	−1.19 (13)
N3—C7—C8—N4	1.79 (12)	C15—C16—C17—C18	−1.06 (15)
N3—C7—C6—C5	0.18 (14)	C20—C19—C18—C17	177.21 (12)
N3—C3—C4—C5	0.09 (16)	C9—N5—C13—C12	−0.39 (13)
N4—C14—C13—N5	28.95 (11)	C9—C10—C11—C12	0.34 (14)
N4—C14—C13—C12	−154.81 (9)	C3—N3—C7—C8	178.31 (11)
N4—C20—C19—N6	−30.10 (11)	C3—N3—C7—C6	−0.74 (14)
N4—C20—C19—C18	151.58 (9)	C3—C4—C5—C6	−0.65 (16)
N4—C8—C7—C6	−179.15 (10)	C8—C7—C6—C5	−178.83 (13)
N5—C13—C12—C11	1.25 (13)	C21—C22—C23—C24	0.31 (17)
N5—C9—C10—C11	0.54 (14)	C21—C26—C25—C24	0.58 (19)
N6—C19—C18—C17	−0.97 (14)	C22—C21—C26—C25	−0.07 (18)
N6—C15—C16—C17	−1.15 (14)	C22—C23—C24—C25	0.18 (18)
C19—N6—C15—C16	2.26 (13)	C23—C22—C21—C26	−0.37 (17)
C19—C20—N4—C14	157.26 (9)	C23—C24—C25—C26	−0.63 (18)

Bis(thiocyanato-κN)[tris(pyridin-2-ylmethyl)amine-κ⁴N,N',N'',N''']iron(II) chlorobenzene monosolvate (cl_140K)

Crystal data

[Fe(NCS)2(C18H18N4)]·C6H5Cl	F(000) = 1187.598
Mr = 574.94	Dx = 1.459 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
a = 14.4125 (3) Å	Cell parameters from 50196 reflections
b = 12.6776 (2) Å	θ = 2.0–31.9°
c = 15.2525 (3) Å	µ = 0.87 mm^−1
β = 110.048 (2)°	T = 140 K
V = 2618.01 (9) Å^3	Block, red
Z = 4	0.34 × 0.21 × 0.17 mm

Data collection

Rigaku XtaLAB Synergy-R diffractometer with a HyPix-Arc 100 detector	6505 independent reflections
Radiation source: micro-focus sealed X-ray tube, Mova (Mo) X-ray Source	5848 reflections with I ≥ 2σ(I)
Mirror monochromator	Rint = 0.025
Detector resolution: 10.0000 pixels mm^-1	θmax = 28.3°, θmin = 2.1°
ω scans	h = −19→19
Absorption correction: gaussian (CrysAlis PRO; Rigaku OD, 2025)	k = −16→16
Tmin = 0.558, Tmax = 1.000	l = −20→20
76522 measured reflections

Refinement

Refinement on F^2	43 constraints
Least-squares matrix: full	Primary atom site location: dual
R[F^2 > 2σ(F^2)] = 0.030	H-atom parameters constrained
wR(F^2) = 0.081	w = 1/[σ^2(Fo^2) + (0.0474P)^2 + 1.0012P] where P = (Fo^2 + 2Fc^2)/3
S = 1.03	(Δ/σ)max = −0.001
6505 reflections	Δρmax = 1.31 e Å^−3
325 parameters	Δρmin = −0.87 e Å^−3
0 restraints

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Fe1	0.339480 (13)	0.337432 (14)	0.681111 (12)	0.01938 (6)
S2	0.52451 (3)	0.04097 (3)	0.83141 (3)	0.03039 (9)
S1	0.25370 (3)	0.30207 (3)	0.95345 (3)	0.03710 (10)
Cl1	0.35403 (4)	0.03593 (4)	0.44281 (4)	0.05407 (12)
N4	0.24823 (8)	0.45262 (8)	0.61462 (7)	0.0205 (2)
N3	0.38988 (8)	0.34392 (8)	0.57682 (7)	0.0218 (2)
N6	0.22987 (8)	0.24350 (8)	0.60816 (7)	0.0214 (2)
N5	0.42622 (8)	0.45729 (9)	0.73933 (7)	0.0223 (2)
N1	0.28901 (8)	0.33597 (9)	0.78593 (8)	0.0244 (2)
N2	0.42757 (8)	0.22405 (9)	0.74345 (8)	0.0262 (2)
C19	0.37771 (9)	0.55031 (10)	0.72977 (8)	0.0225 (2)
C7	0.34968 (9)	0.42000 (10)	0.51376 (8)	0.0219 (2)
C13	0.14429 (9)	0.29608 (10)	0.56708 (8)	0.0221 (2)
C14	0.14646 (9)	0.41086 (10)	0.59202 (9)	0.0244 (2)
H18	0.12197 (9)	0.42080 (10)	0.65311 (9)	0.0292 (3)*
H17	0.09500 (9)	0.45559 (10)	0.53250 (9)	0.0292 (3)*
C15	0.52480 (10)	0.45640 (11)	0.78232 (9)	0.0273 (3)
H7	0.56502 (10)	0.38127 (11)	0.78791 (9)	0.0327 (3)*
C20	0.26779 (9)	0.54234 (10)	0.68145 (9)	0.0237 (2)
H11	0.23870 (9)	0.61679 (10)	0.64359 (9)	0.0285 (3)*
H12	0.23074 (9)	0.52857 (10)	0.73343 (9)	0.0285 (3)*
C1	0.27435 (10)	0.32272 (10)	0.85575 (9)	0.0239 (2)
C9	0.23200 (10)	0.13901 (10)	0.59388 (9)	0.0251 (3)
H13	0.30180 (10)	0.09592 (10)	0.62687 (9)	0.0302 (3)*
C12	0.05901 (10)	0.24589 (11)	0.51025 (9)	0.0261 (3)
H16	−0.00927 (10)	0.29125 (11)	0.47655 (9)	0.0313 (3)*
C3	0.46130 (10)	0.28290 (12)	0.56525 (9)	0.0278 (3)
H1	0.49385 (10)	0.21996 (12)	0.61650 (9)	0.0333 (3)*
C2	0.46817 (9)	0.14829 (10)	0.78064 (9)	0.0227 (2)
C8	0.26837 (10)	0.48386 (11)	0.52822 (9)	0.0252 (3)
H5	0.19985 (10)	0.47377 (11)	0.46683 (9)	0.0302 (3)*
H6	0.28893 (10)	0.56867 (11)	0.53293 (9)	0.0302 (3)*
C18	0.42593 (10)	0.64419 (11)	0.76427 (9)	0.0275 (3)
H10	0.38449 (10)	0.71897 (11)	0.75433 (9)	0.0330 (3)*
C10	0.14926 (11)	0.08324 (11)	0.53896 (9)	0.0293 (3)
H14	0.15338 (11)	−0.00261 (11)	0.52913 (9)	0.0352 (3)*
C11	0.06130 (11)	0.13754 (11)	0.49666 (10)	0.0294 (3)
H15	−0.00552 (11)	0.09537 (11)	0.45307 (10)	0.0353 (3)*
C17	0.52739 (11)	0.64249 (12)	0.81160 (10)	0.0315 (3)
H9	0.56735 (11)	0.71535 (12)	0.84199 (10)	0.0378 (4)*
C6	0.38031 (10)	0.43821 (12)	0.43781 (9)	0.0295 (3)
H4	0.34605 (10)	0.50131 (12)	0.38728 (9)	0.0354 (3)*
C16	0.57751 (10)	0.54704 (12)	0.81987 (10)	0.0318 (3)
H8	0.65815 (10)	0.54350 (12)	0.85583 (10)	0.0381 (4)*
C4	0.49545 (11)	0.29622 (13)	0.49134 (10)	0.0328 (3)
H2	0.55398 (11)	0.24473 (13)	0.48387 (10)	0.0394 (4)*
C5	0.45448 (11)	0.37586 (14)	0.42668 (10)	0.0346 (3)
H3	0.48066 (11)	0.38908 (14)	0.36757 (10)	0.0415 (4)*
C21	0.30446 (11)	0.12161 (12)	0.34915 (11)	0.0349 (3)
C22	0.24645 (11)	0.20466 (13)	0.35828 (12)	0.0365 (3)
H19	0.23127 (11)	0.21651 (13)	0.42373 (12)	0.0438 (4)*
C23	0.20728 (12)	0.27350 (14)	0.28287 (13)	0.0428 (4)
H20	0.16104 (12)	0.34060 (14)	0.28875 (13)	0.0514 (5)*
C26	0.32417 (14)	0.10507 (14)	0.26788 (14)	0.0473 (4)
H23	0.37098 (14)	0.03842 (14)	0.26221 (14)	0.0568 (5)*
C24	0.22647 (14)	0.25758 (16)	0.20074 (13)	0.0491 (4)
H21	0.19569 (14)	0.31190 (16)	0.14133 (13)	0.0590 (5)*
C25	0.28447 (17)	0.17311 (16)	0.19369 (14)	0.0532 (5)
H22	0.29912 (17)	0.16005 (16)	0.12813 (14)	0.0639 (6)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Fe1	0.02175 (10)	0.02149 (10)	0.01506 (9)	0.00284 (6)	0.00652 (7)	0.00095 (6)
S2	0.02836 (17)	0.02856 (17)	0.03489 (18)	0.00588 (13)	0.01164 (14)	0.00993 (13)
S1	0.0585 (2)	0.0348 (2)	0.02533 (17)	−0.01262 (17)	0.02384 (17)	−0.00556 (14)
Cl1	0.0612 (3)	0.0429 (2)	0.0540 (3)	0.0015 (2)	0.0145 (2)	0.00338 (19)
N4	0.0220 (5)	0.0203 (5)	0.0181 (5)	0.0029 (4)	0.0053 (4)	0.0001 (4)
N3	0.0229 (5)	0.0259 (5)	0.0170 (5)	0.0021 (4)	0.0073 (4)	0.0008 (4)
N6	0.0258 (5)	0.0216 (5)	0.0177 (5)	0.0012 (4)	0.0086 (4)	0.0001 (4)
N5	0.0235 (5)	0.0256 (5)	0.0166 (5)	0.0012 (4)	0.0051 (4)	0.0012 (4)
N1	0.0294 (6)	0.0264 (5)	0.0195 (5)	−0.0001 (4)	0.0113 (4)	−0.0004 (4)
N2	0.0284 (5)	0.0281 (6)	0.0210 (5)	0.0062 (4)	0.0071 (4)	0.0043 (4)
C19	0.0246 (6)	0.0251 (6)	0.0174 (5)	−0.0001 (5)	0.0066 (5)	−0.0011 (4)
C7	0.0243 (6)	0.0255 (6)	0.0156 (5)	−0.0009 (5)	0.0065 (4)	0.0011 (4)
C13	0.0231 (6)	0.0231 (6)	0.0198 (5)	−0.0001 (5)	0.0071 (5)	−0.0005 (4)
C14	0.0227 (6)	0.0237 (6)	0.0257 (6)	0.0027 (5)	0.0070 (5)	−0.0016 (5)
C15	0.0244 (6)	0.0335 (7)	0.0212 (6)	0.0012 (5)	0.0043 (5)	0.0036 (5)
C20	0.0251 (6)	0.0227 (6)	0.0223 (6)	0.0022 (5)	0.0068 (5)	−0.0025 (5)
C1	0.0311 (6)	0.0233 (6)	0.0193 (6)	−0.0035 (5)	0.0111 (5)	−0.0027 (5)
C9	0.0339 (7)	0.0218 (6)	0.0211 (6)	0.0020 (5)	0.0113 (5)	0.0006 (5)
C12	0.0258 (6)	0.0276 (7)	0.0231 (6)	−0.0039 (5)	0.0059 (5)	−0.0010 (5)
C3	0.0269 (6)	0.0347 (7)	0.0233 (6)	0.0070 (5)	0.0107 (5)	0.0015 (5)
C2	0.0223 (6)	0.0256 (6)	0.0204 (6)	0.0027 (5)	0.0075 (5)	0.0031 (5)
C8	0.0290 (6)	0.0257 (6)	0.0199 (6)	0.0042 (5)	0.0071 (5)	0.0042 (5)
C18	0.0308 (7)	0.0265 (6)	0.0243 (6)	−0.0035 (5)	0.0083 (5)	−0.0042 (5)
C10	0.0414 (8)	0.0225 (6)	0.0250 (6)	−0.0035 (6)	0.0126 (6)	−0.0027 (5)
C11	0.0345 (7)	0.0282 (7)	0.0247 (6)	−0.0071 (6)	0.0090 (5)	−0.0024 (5)
C17	0.0305 (7)	0.0355 (7)	0.0266 (6)	−0.0084 (6)	0.0075 (5)	−0.0050 (6)
C6	0.0328 (7)	0.0370 (7)	0.0198 (6)	−0.0017 (6)	0.0103 (5)	0.0043 (5)
C16	0.0249 (6)	0.0412 (8)	0.0249 (6)	−0.0043 (6)	0.0032 (5)	0.0010 (6)
C4	0.0298 (7)	0.0460 (9)	0.0269 (7)	0.0047 (6)	0.0150 (6)	−0.0012 (6)
C5	0.0366 (7)	0.0489 (9)	0.0233 (6)	−0.0015 (7)	0.0166 (6)	0.0009 (6)
C21	0.0366 (7)	0.0319 (7)	0.0388 (8)	−0.0054 (6)	0.0166 (6)	−0.0073 (6)
C22	0.0367 (8)	0.0399 (8)	0.0384 (8)	−0.0049 (6)	0.0199 (7)	−0.0098 (7)
C23	0.0297 (7)	0.0411 (9)	0.0562 (10)	−0.0019 (6)	0.0128 (7)	−0.0027 (8)
C26	0.0588 (10)	0.0399 (9)	0.0580 (11)	−0.0088 (8)	0.0388 (9)	−0.0168 (8)
C24	0.0472 (9)	0.0549 (11)	0.0376 (9)	−0.0191 (8)	0.0046 (7)	0.0025 (8)
C25	0.0757 (13)	0.0545 (11)	0.0392 (9)	−0.0240 (10)	0.0323 (9)	−0.0132 (8)

Geometric parameters (Å, º)

Fe1—N4	1.9940 (10)	C9—H13	1.1030
Fe1—N3	1.9639 (11)	C9—C10	1.3923 (19)
Fe1—N6	1.9866 (11)	C12—H16	1.1030
Fe1—N5	1.9746 (11)	C12—C11	1.3912 (19)
Fe1—N1	1.9705 (11)	C3—H1	1.1030
Fe1—N2	1.9376 (11)	C3—C4	1.3863 (19)
S2—C2	1.6368 (13)	C8—H5	1.1110
S1—C1	1.6378 (13)	C8—H6	1.1110
Cl1—C21	1.7411 (17)	C18—H10	1.1030
N4—C14	1.4844 (16)	C18—C17	1.391 (2)
N4—C20	1.4883 (15)	C10—H14	1.1030
N4—C8	1.4967 (16)	C10—C11	1.392 (2)
N3—C7	1.3451 (16)	C11—H15	1.1030
N3—C3	1.3467 (17)	C17—H9	1.1030
N6—C13	1.3523 (16)	C17—C16	1.393 (2)
N6—C9	1.3445 (16)	C6—H4	1.1030
N5—C19	1.3531 (16)	C6—C5	1.386 (2)
N5—C15	1.3454 (16)	C16—H8	1.1030
N1—C1	1.1667 (18)	C4—H2	1.1030
N2—C2	1.1658 (17)	C4—C5	1.393 (2)
C19—C20	1.5041 (17)	C5—H3	1.1030
C19—C18	1.3877 (18)	C21—C22	1.381 (2)
C7—C8	1.5016 (18)	C21—C26	1.379 (2)
C7—C6	1.3932 (17)	C22—H19	1.1030
C13—C14	1.5016 (18)	C22—C23	1.399 (3)
C13—C12	1.3915 (18)	C23—H20	1.1030
C14—H18	1.1110	C23—C24	1.387 (3)
C14—H17	1.1110	C26—H23	1.1030
C15—H7	1.1030	C26—C25	1.381 (3)
C15—C16	1.388 (2)	C24—H21	1.1030
C20—H11	1.1110	C24—C25	1.385 (3)
C20—H12	1.1110	C25—H22	1.1030
N3—Fe1—N4	85.41 (4)	C10—C9—N6	122.38 (13)
N6—Fe1—N4	83.97 (4)	C10—C9—H13	118.81 (8)
N6—Fe1—N3	90.88 (4)	H16—C12—C13	120.55 (8)
N5—Fe1—N4	82.57 (4)	C11—C12—C13	118.90 (13)
N5—Fe1—N3	88.80 (4)	C11—C12—H16	120.55 (8)
N5—Fe1—N6	166.52 (4)	H1—C3—N3	118.76 (7)
N1—Fe1—N4	93.26 (4)	C4—C3—N3	122.48 (13)
N1—Fe1—N3	178.14 (5)	C4—C3—H1	118.76 (9)
N1—Fe1—N6	90.28 (4)	N2—C2—S2	179.16 (12)
N1—Fe1—N5	89.73 (4)	C7—C8—N4	112.55 (10)
N2—Fe1—N4	178.89 (4)	H5—C8—N4	109.09 (6)
N2—Fe1—N3	93.81 (5)	H5—C8—C7	109.09 (7)
N2—Fe1—N6	95.26 (5)	H6—C8—N4	109.09 (7)
N2—Fe1—N5	98.21 (5)	H6—C8—C7	109.09 (7)
N2—Fe1—N1	87.53 (5)	H6—C8—H5	107.8
C14—N4—Fe1	106.49 (8)	H10—C18—C19	120.52 (8)
C20—N4—Fe1	105.92 (7)	C17—C18—C19	118.96 (13)
C20—N4—C14	111.82 (10)	C17—C18—H10	120.52 (9)
C8—N4—Fe1	110.39 (8)	H14—C10—C9	120.53 (8)
C8—N4—C14	111.37 (10)	C11—C10—C9	118.93 (13)
C8—N4—C20	110.64 (10)	C11—C10—H14	120.53 (8)
C7—N3—Fe1	114.90 (9)	C10—C11—C12	118.93 (13)
C3—N3—Fe1	126.42 (9)	H15—C11—C12	120.53 (8)
C3—N3—C7	118.64 (11)	H15—C11—C10	120.53 (8)
C13—N6—Fe1	112.83 (8)	H9—C17—C18	120.64 (9)
C9—N6—Fe1	128.57 (9)	C16—C17—C18	118.72 (13)
C9—N6—C13	118.58 (11)	C16—C17—H9	120.64 (8)
C19—N5—Fe1	113.46 (8)	H4—C6—C7	120.50 (8)
C15—N5—Fe1	127.79 (10)	C5—C6—C7	119.00 (13)
C15—N5—C19	118.70 (12)	C5—C6—H4	120.50 (8)
C1—N1—Fe1	167.07 (11)	C17—C16—C15	119.23 (13)
C2—N2—Fe1	170.09 (11)	H8—C16—C15	120.38 (8)
C20—C19—N5	114.38 (11)	H8—C16—C17	120.38 (8)
C18—C19—N5	122.24 (12)	H2—C4—C3	120.62 (9)
C18—C19—C20	123.36 (12)	C5—C4—C3	118.77 (13)
C8—C7—N3	116.62 (11)	C5—C4—H2	120.62 (8)
C6—C7—N3	122.13 (12)	C4—C5—C6	118.96 (13)
C6—C7—C8	121.24 (12)	H3—C5—C6	120.52 (8)
C14—C13—N6	115.07 (11)	H3—C5—C4	120.52 (8)
C12—C13—N6	122.26 (12)	C22—C21—Cl1	119.03 (13)
C12—C13—C14	122.56 (12)	C26—C21—Cl1	119.30 (14)
C13—C14—N4	109.73 (10)	C26—C21—C22	121.66 (17)
H18—C14—N4	109.72 (6)	H19—C22—C21	120.65 (10)
H18—C14—C13	109.72 (7)	C23—C22—C21	118.70 (15)
H17—C14—N4	109.72 (6)	C23—C22—H19	120.65 (10)
H17—C14—C13	109.72 (7)	H20—C23—C22	119.92 (10)
H17—C14—H18	108.2	C24—C23—C22	120.16 (17)
H7—C15—N5	118.95 (8)	C24—C23—H20	119.92 (12)
C16—C15—N5	122.09 (13)	H23—C26—C21	120.46 (11)
C16—C15—H7	118.95 (8)	C25—C26—C21	119.09 (17)
C19—C20—N4	107.90 (10)	C25—C26—H23	120.46 (11)
H11—C20—N4	110.12 (6)	H21—C24—C23	120.16 (12)
H11—C20—C19	110.12 (7)	C25—C24—C23	119.68 (18)
H12—C20—N4	110.12 (7)	C25—C24—H21	120.16 (11)
H12—C20—C19	110.12 (7)	C24—C25—C26	120.71 (17)
H12—C20—H11	108.4	H22—C25—C26	119.65 (11)
N1—C1—S1	179.08 (12)	H22—C25—C24	119.65 (11)
H13—C9—N6	118.81 (8)
Fe1—N4—C14—C13	−36.69 (8)	C19—C20—N4—C8	−78.06 (11)
Fe1—N4—C20—C19	41.58 (8)	C19—C18—C17—C16	2.18 (15)
Fe1—N4—C8—C7	0.91 (8)	C7—N3—C3—C4	0.60 (14)
Fe1—N3—C7—C8	−3.83 (10)	C7—C8—N4—C14	−117.16 (11)
Fe1—N3—C7—C6	177.15 (9)	C7—C8—N4—C20	117.82 (11)
Fe1—N3—C3—C4	−177.00 (12)	C7—C6—C5—C4	0.60 (16)
Fe1—N6—C13—C14	−5.70 (9)	C13—N6—C9—C10	−0.42 (13)
Fe1—N6—C13—C12	177.90 (8)	C13—C14—N4—C20	−151.94 (10)
Fe1—N6—C9—C10	−178.51 (11)	C13—C14—N4—C8	83.70 (11)
Fe1—N5—C19—C20	2.96 (9)	C13—C12—C11—C10	−1.15 (14)
Fe1—N5—C19—C18	−178.71 (9)	C14—C13—N6—C9	175.92 (11)
Fe1—N5—C15—C16	179.39 (11)	C14—C13—C12—C11	−174.86 (13)
Cl1—C21—C22—C23	179.68 (12)	C15—N5—C19—C20	−179.54 (11)
Cl1—C21—C26—C25	179.84 (14)	C15—N5—C19—C18	−1.21 (13)
N4—C14—C13—N6	28.88 (12)	C15—C16—C17—C18	−1.16 (16)
N4—C14—C13—C12	−154.73 (10)	C20—C19—C18—C17	177.15 (13)
N4—C20—C19—N5	−30.15 (11)	C9—N6—C13—C12	−0.48 (13)
N4—C20—C19—C18	151.54 (10)	C9—C10—C11—C12	0.31 (15)
N4—C8—C7—N3	1.87 (12)	C3—N3—C7—C8	178.31 (12)
N4—C8—C7—C6	−179.10 (11)	C3—N3—C7—C6	−0.72 (14)
N3—C7—C6—C5	0.12 (15)	C3—C4—C5—C6	−0.72 (17)
N3—C3—C4—C5	0.12 (17)	C8—C7—C6—C5	−178.86 (13)
N6—C13—C12—C11	1.27 (14)	C21—C22—C23—C24	0.30 (18)
N6—C9—C10—C11	0.50 (15)	C21—C26—C25—C24	0.7 (2)
N5—C19—C18—C17	−1.03 (15)	C22—C21—C26—C25	−0.28 (19)
N5—C15—C16—C17	−1.12 (15)	C22—C23—C24—C25	0.09 (19)
C19—N5—C15—C16	2.30 (13)	C23—C22—C21—C26	−0.20 (18)
C19—C20—N4—C14	157.18 (10)	C23—C24—C25—C26	−0.58 (19)

Bis(thiocyanato-κN)[tris(pyridin-2-ylmethyl)amine-κ⁴N,N',N'',N''']iron(II) chlorobenzene monosolvate (cl_150K)

Crystal data

[Fe(NCS)2(C18H18N4)]·C6H5Cl	F(000) = 1187.598
Mr = 574.94	Dx = 1.456 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
a = 14.4232 (3) Å	Cell parameters from 49592 reflections
b = 12.6801 (2) Å	θ = 2.0–32.3°
c = 15.2608 (3) Å	µ = 0.86 mm^−1
β = 110.038 (2)°	T = 150 K
V = 2622.06 (9) Å^3	Block, red
Z = 4	0.34 × 0.21 × 0.17 mm

Data collection

Rigaku XtaLAB Synergy-R diffractometer with a HyPix-Arc 100 detector	6515 independent reflections
Radiation source: micro-focus sealed X-ray tube, Mova (Mo) X-ray Source	5823 reflections with I ≥ 2σ(I)
Mirror monochromator	Rint = 0.025
Detector resolution: 10.0000 pixels mm^-1	θmax = 28.3°, θmin = 2.1°
ω scans	h = −19→19
Absorption correction: gaussian (CrysAlis PRO; Rigaku OD, 2025)	k = −16→16
Tmin = 0.562, Tmax = 1.000	l = −20→20
76025 measured reflections

Refinement

Refinement on F^2	43 constraints
Least-squares matrix: full	Primary atom site location: dual
R[F^2 > 2σ(F^2)] = 0.031	H-atom parameters constrained
wR(F^2) = 0.084	w = 1/[σ^2(Fo^2) + (0.0483P)^2 + 1.115P] where P = (Fo^2 + 2Fc^2)/3
S = 1.03	(Δ/σ)max = 0.001
6515 reflections	Δρmax = 1.36 e Å^−3
325 parameters	Δρmin = −0.80 e Å^−3
0 restraints

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Fe1	0.660533 (13)	0.337356 (15)	0.318832 (12)	0.02065 (6)
S2	0.47546 (3)	0.04113 (3)	0.16854 (3)	0.03230 (9)
S1	0.74623 (4)	0.30213 (3)	0.04661 (3)	0.03976 (11)
Cl1	0.64604 (4)	0.03590 (4)	0.55741 (4)	0.05800 (14)
N3	0.61019 (8)	0.34385 (9)	0.42311 (8)	0.0230 (2)
N4	0.75167 (8)	0.45252 (9)	0.38533 (7)	0.0218 (2)
N5	0.77012 (8)	0.24350 (9)	0.39169 (7)	0.0228 (2)
N1	0.71100 (9)	0.33601 (9)	0.21406 (8)	0.0260 (2)
N6	0.57382 (8)	0.45722 (9)	0.26074 (7)	0.0237 (2)
N2	0.57252 (9)	0.22392 (10)	0.25662 (8)	0.0279 (2)
C19	0.62234 (10)	0.55016 (11)	0.27034 (9)	0.0239 (3)
C7	0.65038 (10)	0.41986 (11)	0.48612 (9)	0.0232 (3)
C13	0.85561 (10)	0.29605 (11)	0.43274 (9)	0.0237 (3)
C20	0.73212 (10)	0.54232 (11)	0.31858 (9)	0.0252 (3)
H11	0.76112 (10)	0.61675 (11)	0.35648 (9)	0.0302 (3)*
H12	0.76917 (10)	0.52866 (11)	0.26664 (9)	0.0302 (3)*
C12	0.94096 (10)	0.24599 (11)	0.48966 (10)	0.0275 (3)
H16	1.00915 (10)	0.29140 (11)	0.52338 (10)	0.0330 (3)*
C1	0.72557 (10)	0.32284 (10)	0.14427 (10)	0.0253 (3)
C15	0.47542 (10)	0.45636 (12)	0.21776 (9)	0.0291 (3)
H7	0.43525 (10)	0.38122 (12)	0.21211 (9)	0.0349 (3)*
C14	0.85349 (10)	0.41084 (11)	0.40783 (10)	0.0256 (3)
H18	0.87790 (10)	0.42081 (11)	0.34673 (10)	0.0308 (3)*
H17	0.90494 (10)	0.45555 (11)	0.46731 (10)	0.0308 (3)*
C9	0.76814 (11)	0.13904 (11)	0.40613 (9)	0.0267 (3)
H13	0.69839 (11)	0.09591 (11)	0.37328 (9)	0.0320 (3)*
C2	0.53193 (10)	0.14832 (11)	0.21929 (9)	0.0241 (3)
C3	0.53871 (10)	0.28278 (12)	0.43461 (10)	0.0293 (3)
H1	0.50619 (10)	0.21984 (12)	0.38340 (10)	0.0351 (3)*
C8	0.73168 (10)	0.48374 (11)	0.47173 (9)	0.0268 (3)
H5	0.80015 (10)	0.47354 (11)	0.53305 (9)	0.0322 (3)*
H6	0.71120 (10)	0.56855 (11)	0.46711 (9)	0.0322 (3)*
C18	0.57417 (11)	0.64410 (12)	0.23584 (10)	0.0289 (3)
H10	0.61559 (11)	0.71886 (12)	0.24573 (10)	0.0346 (3)*
C11	0.93862 (12)	0.13773 (12)	0.50317 (10)	0.0312 (3)
H15	1.00540 (12)	0.09555 (12)	0.54670 (10)	0.0374 (4)*
C10	0.85071 (12)	0.08333 (12)	0.46093 (10)	0.0314 (3)
H14	0.84663 (12)	−0.00250 (12)	0.47076 (10)	0.0376 (4)*
C6	0.61973 (11)	0.43810 (13)	0.56204 (10)	0.0314 (3)
H4	0.65402 (11)	0.50115 (13)	0.61253 (10)	0.0377 (4)*
C17	0.47264 (12)	0.64238 (13)	0.18852 (11)	0.0333 (3)
H9	0.43266 (12)	0.71521 (13)	0.15822 (11)	0.0400 (4)*
C4	0.50458 (12)	0.29623 (14)	0.50851 (11)	0.0349 (3)
H2	0.44605 (12)	0.24481 (14)	0.51599 (11)	0.0419 (4)*
C16	0.42267 (11)	0.54697 (13)	0.18025 (10)	0.0339 (3)
H8	0.34210 (11)	0.54337 (13)	0.14431 (10)	0.0407 (4)*
C22	0.75357 (12)	0.20441 (14)	0.64179 (12)	0.0390 (4)
H19	0.76882 (12)	0.21604 (14)	0.57639 (12)	0.0468 (4)*
C5	0.54556 (12)	0.37589 (14)	0.57318 (11)	0.0365 (3)
H3	0.51938 (12)	0.38918 (14)	0.63224 (11)	0.0437 (4)*
C21	0.69540 (12)	0.12163 (13)	0.65111 (12)	0.0374 (3)
C23	0.79276 (13)	0.27328 (15)	0.71725 (15)	0.0457 (4)
H20	0.83918 (13)	0.34019 (15)	0.71146 (15)	0.0549 (5)*
C26	0.67589 (15)	0.10519 (16)	0.73239 (15)	0.0500 (5)
H23	0.62919 (15)	0.03854 (16)	0.73819 (15)	0.0601 (6)*
C24	0.77337 (15)	0.25756 (18)	0.79912 (14)	0.0528 (5)
H21	0.80392 (15)	0.31211 (18)	0.85835 (14)	0.0634 (6)*
C25	0.71556 (18)	0.17322 (17)	0.80638 (15)	0.0563 (6)
H22	0.70105 (18)	0.16023 (17)	0.87198 (15)	0.0676 (7)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Fe1	0.02320 (10)	0.02273 (11)	0.01600 (10)	−0.00302 (7)	0.00670 (7)	−0.00092 (6)
S2	0.03032 (18)	0.03019 (18)	0.0369 (2)	−0.00618 (14)	0.01214 (15)	−0.01057 (14)
S1	0.0631 (3)	0.0369 (2)	0.02699 (18)	0.01352 (19)	0.02541 (18)	0.00598 (15)
Cl1	0.0661 (3)	0.0452 (3)	0.0579 (3)	−0.0016 (2)	0.0151 (2)	−0.0038 (2)
N3	0.0243 (5)	0.0273 (6)	0.0177 (5)	−0.0022 (4)	0.0074 (4)	−0.0005 (4)
N4	0.0235 (5)	0.0211 (5)	0.0193 (5)	−0.0029 (4)	0.0055 (4)	0.0004 (4)
N5	0.0276 (5)	0.0221 (5)	0.0189 (5)	−0.0013 (4)	0.0083 (4)	−0.0002 (4)
N1	0.0313 (6)	0.0278 (6)	0.0210 (6)	0.0002 (4)	0.0115 (5)	0.0004 (4)
N6	0.0251 (5)	0.0269 (6)	0.0175 (5)	−0.0011 (4)	0.0053 (4)	−0.0012 (4)
N2	0.0302 (6)	0.0296 (6)	0.0225 (5)	−0.0064 (5)	0.0072 (5)	−0.0047 (5)
C19	0.0262 (6)	0.0255 (6)	0.0190 (6)	0.0003 (5)	0.0066 (5)	0.0010 (5)
C7	0.0258 (6)	0.0268 (6)	0.0162 (5)	0.0013 (5)	0.0060 (5)	−0.0010 (5)
C13	0.0248 (6)	0.0248 (6)	0.0207 (6)	0.0008 (5)	0.0068 (5)	0.0010 (5)
C20	0.0270 (6)	0.0237 (6)	0.0239 (6)	−0.0024 (5)	0.0075 (5)	0.0028 (5)
C12	0.0274 (7)	0.0286 (7)	0.0243 (6)	0.0039 (5)	0.0060 (5)	0.0004 (5)
C1	0.0331 (7)	0.0240 (6)	0.0209 (6)	0.0036 (5)	0.0119 (5)	0.0027 (5)
C15	0.0258 (7)	0.0358 (8)	0.0222 (6)	−0.0018 (6)	0.0036 (5)	−0.0035 (5)
C14	0.0233 (6)	0.0252 (6)	0.0270 (6)	−0.0029 (5)	0.0067 (5)	0.0018 (5)
C9	0.0360 (7)	0.0237 (6)	0.0220 (6)	−0.0027 (5)	0.0119 (5)	−0.0007 (5)
C2	0.0240 (6)	0.0273 (7)	0.0207 (6)	−0.0028 (5)	0.0073 (5)	−0.0030 (5)
C3	0.0286 (7)	0.0371 (8)	0.0238 (6)	−0.0070 (6)	0.0110 (5)	−0.0015 (5)
C8	0.0307 (7)	0.0270 (7)	0.0212 (6)	−0.0044 (5)	0.0069 (5)	−0.0047 (5)
C18	0.0322 (7)	0.0282 (7)	0.0251 (6)	0.0039 (6)	0.0083 (6)	0.0049 (5)
C11	0.0365 (8)	0.0289 (7)	0.0270 (7)	0.0076 (6)	0.0093 (6)	0.0030 (6)
C10	0.0440 (8)	0.0237 (7)	0.0274 (7)	0.0028 (6)	0.0136 (6)	0.0023 (5)
C6	0.0351 (7)	0.0393 (8)	0.0207 (6)	0.0022 (6)	0.0108 (6)	−0.0042 (6)
C17	0.0327 (8)	0.0373 (8)	0.0280 (7)	0.0088 (6)	0.0080 (6)	0.0057 (6)
C4	0.0319 (7)	0.0491 (9)	0.0282 (7)	−0.0052 (7)	0.0159 (6)	0.0011 (6)
C16	0.0267 (7)	0.0436 (9)	0.0266 (7)	0.0039 (6)	0.0029 (5)	−0.0011 (6)
C22	0.0397 (8)	0.0429 (9)	0.0406 (9)	0.0055 (7)	0.0218 (7)	0.0109 (7)
C5	0.0376 (8)	0.0516 (10)	0.0252 (7)	0.0019 (7)	0.0171 (6)	−0.0008 (7)
C21	0.0386 (8)	0.0349 (8)	0.0417 (9)	0.0063 (6)	0.0176 (7)	0.0075 (7)
C23	0.0323 (8)	0.0429 (9)	0.0608 (12)	0.0013 (7)	0.0144 (8)	0.0034 (8)
C26	0.0616 (11)	0.0431 (10)	0.0599 (12)	0.0083 (9)	0.0395 (10)	0.0172 (9)
C24	0.0521 (11)	0.0576 (12)	0.0407 (10)	0.0206 (9)	0.0055 (8)	−0.0027 (9)
C25	0.0812 (15)	0.0559 (12)	0.0424 (10)	0.0249 (11)	0.0347 (10)	0.0139 (9)

Geometric parameters (Å, º)

Fe1—N3	1.9642 (11)	C14—H18	1.1110
Fe1—N4	1.9941 (11)	C14—H17	1.1110
Fe1—N5	1.9866 (12)	C9—H13	1.1030
Fe1—N1	1.9709 (12)	C9—C10	1.391 (2)
Fe1—N6	1.9749 (12)	C3—H1	1.1030
Fe1—N2	1.9380 (12)	C3—C4	1.387 (2)
S2—C2	1.6365 (14)	C8—H5	1.1110
S1—C1	1.6380 (14)	C8—H6	1.1110
Cl1—C21	1.7423 (19)	C18—H10	1.1030
N3—C7	1.3445 (17)	C18—C17	1.393 (2)
N3—C3	1.3481 (17)	C11—H15	1.1030
N4—C20	1.4889 (16)	C11—C10	1.392 (2)
N4—C14	1.4860 (17)	C10—H14	1.1030
N4—C8	1.4963 (17)	C6—H4	1.1030
N5—C13	1.3518 (17)	C6—C5	1.386 (2)
N5—C9	1.3447 (17)	C17—H9	1.1030
N1—C1	1.1660 (19)	C17—C16	1.392 (2)
N6—C19	1.3527 (17)	C4—H2	1.1030
N6—C15	1.3442 (17)	C4—C5	1.394 (2)
N2—C2	1.1653 (18)	C16—H8	1.1030
C19—C20	1.5034 (18)	C22—H19	1.1030
C19—C18	1.3886 (19)	C22—C21	1.381 (2)
C7—C8	1.5020 (19)	C22—C23	1.401 (3)
C7—C6	1.3936 (18)	C5—H3	1.1030
C13—C12	1.3929 (19)	C21—C26	1.378 (2)
C13—C14	1.5020 (19)	C23—H20	1.1030
C20—H11	1.1110	C23—C24	1.385 (3)
C20—H12	1.1110	C26—H23	1.1030
C12—H16	1.1030	C26—C25	1.380 (3)
C12—C11	1.390 (2)	C24—H21	1.1030
C15—H7	1.1030	C24—C25	1.384 (3)
C15—C16	1.389 (2)	C25—H22	1.1030
N4—Fe1—N3	85.37 (5)	H17—C14—C13	109.74 (7)
N5—Fe1—N3	90.90 (5)	H17—C14—H18	108.2
N5—Fe1—N4	83.95 (5)	H13—C9—N5	118.76 (8)
N1—Fe1—N3	178.10 (5)	C10—C9—N5	122.47 (14)
N1—Fe1—N4	93.26 (5)	C10—C9—H13	118.76 (9)
N1—Fe1—N5	90.27 (5)	N2—C2—S2	179.05 (13)
N6—Fe1—N3	88.76 (5)	H1—C3—N3	118.81 (8)
N6—Fe1—N4	82.56 (5)	C4—C3—N3	122.39 (14)
N6—Fe1—N5	166.48 (5)	C4—C3—H1	118.81 (9)
N6—Fe1—N1	89.75 (5)	C7—C8—N4	112.46 (11)
N2—Fe1—N3	93.79 (5)	H5—C8—N4	109.11 (7)
N2—Fe1—N4	178.82 (5)	H5—C8—C7	109.11 (7)
N2—Fe1—N5	95.25 (5)	H6—C8—N4	109.11 (7)
N2—Fe1—N1	87.60 (5)	H6—C8—C7	109.11 (7)
N2—Fe1—N6	98.25 (5)	H6—C8—H5	107.8
C7—N3—Fe1	114.90 (9)	H10—C18—C19	120.54 (8)
C3—N3—Fe1	126.37 (10)	C17—C18—C19	118.91 (14)
C3—N3—C7	118.69 (12)	C17—C18—H10	120.54 (9)
C20—N4—Fe1	105.94 (8)	H15—C11—C12	120.49 (9)
C14—N4—Fe1	106.50 (8)	C10—C11—C12	119.01 (14)
C14—N4—C20	111.75 (10)	C10—C11—H15	120.49 (9)
C8—N4—Fe1	110.47 (8)	C11—C10—C9	118.89 (14)
C8—N4—C20	110.61 (11)	H14—C10—C9	120.56 (9)
C8—N4—C14	111.35 (10)	H14—C10—C11	120.56 (9)
C13—N5—Fe1	112.86 (9)	H4—C6—C7	120.47 (9)
C9—N5—Fe1	128.63 (10)	C5—C6—C7	119.06 (14)
C9—N5—C13	118.48 (12)	C5—C6—H4	120.47 (9)
C1—N1—Fe1	167.03 (12)	H9—C17—C18	120.65 (9)
C19—N6—Fe1	113.41 (9)	C16—C17—C18	118.70 (14)
C15—N6—Fe1	127.82 (10)	C16—C17—H9	120.65 (9)
C15—N6—C19	118.72 (12)	H2—C4—C3	120.59 (9)
C2—N2—Fe1	170.12 (12)	C5—C4—C3	118.82 (14)
C20—C19—N6	114.48 (12)	C5—C4—H2	120.59 (9)
C18—C19—N6	122.22 (13)	C17—C16—C15	119.24 (14)
C18—C19—C20	123.27 (12)	H8—C16—C15	120.38 (9)
C8—C7—N3	116.67 (11)	H8—C16—C17	120.38 (9)
C6—C7—N3	122.12 (13)	C21—C22—H19	120.74 (11)
C6—C7—C8	121.20 (12)	C23—C22—H19	120.74 (10)
C12—C13—N5	122.36 (13)	C23—C22—C21	118.51 (16)
C14—C13—N5	115.10 (11)	C4—C5—C6	118.91 (14)
C14—C13—C12	122.44 (12)	H3—C5—C6	120.55 (9)
C19—C20—N4	107.84 (10)	H3—C5—C4	120.55 (9)
H11—C20—N4	110.14 (7)	C22—C21—Cl1	118.78 (14)
H11—C20—C19	110.14 (7)	C26—C21—Cl1	119.48 (15)
H12—C20—N4	110.14 (7)	C26—C21—C22	121.74 (18)
H12—C20—C19	110.14 (7)	H20—C23—C22	119.92 (11)
H12—C20—H11	108.5	C24—C23—C22	120.17 (18)
H16—C12—C13	120.62 (8)	C24—C23—H20	119.92 (13)
C11—C12—C13	118.77 (14)	H23—C26—C21	120.44 (12)
C11—C12—H16	120.62 (9)	C25—C26—C21	119.12 (19)
N1—C1—S1	179.00 (13)	C25—C26—H23	120.44 (12)
H7—C15—N6	118.92 (8)	H21—C24—C23	120.10 (13)
C16—C15—N6	122.15 (14)	C25—C24—C23	119.80 (19)
C16—C15—H7	118.92 (9)	C25—C24—H21	120.10 (12)
C13—C14—N4	109.63 (10)	C24—C25—C26	120.66 (18)
H18—C14—N4	109.74 (7)	H22—C25—C26	119.67 (12)
H18—C14—C13	109.74 (7)	H22—C25—C24	119.67 (12)
H17—C14—N4	109.74 (7)
Fe1—N3—C7—C8	−3.84 (10)	C19—C20—N4—C8	−78.19 (11)
Fe1—N3—C7—C6	177.11 (10)	C19—C18—C17—C16	2.09 (16)
Fe1—N3—C3—C4	−176.94 (12)	C7—N3—C3—C4	0.63 (15)
Fe1—N4—C20—C19	41.55 (8)	C7—C8—N4—C20	117.81 (12)
Fe1—N4—C14—C13	−36.75 (8)	C7—C8—N4—C14	−117.29 (11)
Fe1—N4—C8—C7	0.84 (9)	C7—C6—C5—C4	0.63 (17)
Fe1—N5—C13—C12	177.82 (9)	C13—N5—C9—C10	−0.51 (14)
Fe1—N5—C13—C14	−5.74 (9)	C13—C12—C11—C10	−1.23 (15)
Fe1—N5—C9—C10	−178.48 (11)	C13—C14—N4—C20	−151.99 (11)
Fe1—N6—C19—C20	2.92 (9)	C13—C14—N4—C8	83.75 (12)
Fe1—N6—C19—C18	−178.77 (9)	C20—C19—N6—C15	−179.50 (11)
Fe1—N6—C15—C16	179.42 (12)	C20—C19—C18—C17	177.18 (14)
Cl1—C21—C22—C23	179.78 (13)	C12—C13—N5—C9	−0.46 (16)
Cl1—C21—C26—C25	179.76 (15)	C12—C11—C10—C9	0.33 (16)
N3—C7—C8—N4	1.92 (13)	C15—N6—C19—C18	−1.20 (14)
N3—C7—C6—C5	0.10 (16)	C15—C16—C17—C18	−1.12 (17)
N3—C3—C4—C5	0.10 (18)	C14—C13—N5—C9	175.98 (11)
N4—C20—C19—N6	−30.10 (12)	C14—C13—C12—C11	−174.84 (13)
N4—C20—C19—C18	151.62 (11)	C3—N3—C7—C8	178.32 (13)
N4—C14—C13—N5	28.93 (12)	C3—N3—C7—C6	−0.73 (15)
N4—C14—C13—C12	−154.63 (10)	C3—C4—C5—C6	−0.73 (18)
N4—C8—C7—C6	−179.02 (11)	C8—C7—C6—C5	−178.91 (14)
N5—C13—C12—C11	1.34 (15)	C22—C21—C26—C25	−0.0 (2)
N5—C9—C10—C11	0.57 (16)	C22—C23—C24—C25	0.4 (2)
N6—C19—C18—C17	−0.97 (15)	C21—C22—C23—C24	0.26 (19)
N6—C15—C16—C17	−1.09 (16)	C21—C26—C25—C24	0.7 (2)
C19—N6—C15—C16	2.24 (14)	C23—C22—C21—C26	−0.4 (2)
C19—C20—N4—C14	157.15 (10)	C23—C24—C25—C26	−0.8 (2)

Bis(thiocyanato-κN)[tris(pyridin-2-ylmethyl)amine-κ⁴N,N',N'',N''']iron(II) chlorobenzene monosolvate (cl_160K)

Crystal data

[Fe(NCS)2(C18H18N4)]·C6H5Cl	F(000) = 1187.598
Mr = 574.94	Dx = 1.454 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
a = 14.4380 (3) Å	Cell parameters from 48201 reflections
b = 12.6792 (2) Å	θ = 2.0–32.3°
c = 15.2705 (3) Å	µ = 0.86 mm^−1
β = 110.018 (2)°	T = 160 K
V = 2626.57 (9) Å^3	, yellow
Z = 4	0.34 × 0.21 × 0.17 mm

Data collection

Rigaku XtaLAB Synergy-R diffractometer with a HyPix-Arc 100 detector	6526 independent reflections
Radiation source: micro-focus sealed X-ray tube, Mova (Mo) X-ray Source	5815 reflections with I ≥ 2σ(I)
Mirror monochromator	Rint = 0.025
Detector resolution: 10.0000 pixels mm^-1	θmax = 28.3°, θmin = 2.1°
ω scans	h = −19→19
Absorption correction: gaussian (CrysAlis PRO; Rigaku OD, 2025)	k = −16→16
Tmin = 0.558, Tmax = 1.000	l = −20→20
76542 measured reflections

Refinement

Refinement on F^2	43 constraints
Least-squares matrix: full	Primary atom site location: dual
R[F^2 > 2σ(F^2)] = 0.033	H-atom parameters constrained
wR(F^2) = 0.092	w = 1/[σ^2(Fo^2) + (0.0517P)^2 + 1.2523P] where P = (Fo^2 + 2Fc^2)/3
S = 1.04	(Δ/σ)max = −0.0002
6526 reflections	Δρmax = 1.38 e Å^−3
325 parameters	Δρmin = −0.88 e Å^−3
0 restraints

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Fe1	0.339459 (15)	0.337242 (16)	0.681283 (13)	0.02176 (7)
S2	0.52455 (3)	0.04115 (3)	0.83149 (3)	0.03404 (10)
S1	0.25381 (4)	0.30230 (4)	0.95334 (3)	0.04227 (12)
Cl1	0.35378 (5)	0.03588 (5)	0.44232 (4)	0.06193 (16)
N3	0.38978 (9)	0.34374 (10)	0.57696 (8)	0.0243 (2)
N4	0.24840 (9)	0.45255 (9)	0.61475 (8)	0.0227 (2)
N5	0.22986 (9)	0.24355 (10)	0.60840 (8)	0.0240 (2)
N1	0.28903 (10)	0.33595 (10)	0.78609 (9)	0.0274 (3)
N6	0.42617 (9)	0.45728 (10)	0.73940 (8)	0.0249 (2)
N2	0.42742 (10)	0.22384 (11)	0.74340 (9)	0.0296 (3)
C19	0.37772 (11)	0.55016 (12)	0.72958 (9)	0.0251 (3)
C13	0.14442 (11)	0.29618 (12)	0.56739 (10)	0.0249 (3)
C7	0.34961 (10)	0.41987 (12)	0.51403 (9)	0.0243 (3)
C20	0.26804 (11)	0.54239 (11)	0.68135 (10)	0.0260 (3)
C2	0.46809 (11)	0.14823 (12)	0.78066 (10)	0.0255 (3)
C12	0.05917 (11)	0.24613 (12)	0.51060 (10)	0.0292 (3)
C1	0.27445 (11)	0.32288 (11)	0.85581 (10)	0.0268 (3)
C14	0.14666 (10)	0.41090 (12)	0.59234 (11)	0.0268 (3)
C15	0.52454 (11)	0.45625 (13)	0.78227 (10)	0.0307 (3)
C9	0.23166 (12)	0.13896 (12)	0.59384 (10)	0.0282 (3)
C3	0.46125 (11)	0.28275 (13)	0.56546 (11)	0.0310 (3)
C8	0.26837 (11)	0.48340 (12)	0.52835 (10)	0.0280 (3)
C18	0.42589 (12)	0.64410 (13)	0.76384 (11)	0.0304 (3)
C11	0.06143 (13)	0.13789 (13)	0.49699 (11)	0.0328 (3)
C10	0.14911 (13)	0.08351 (13)	0.53908 (11)	0.0331 (3)
C6	0.38015 (12)	0.43803 (14)	0.43813 (11)	0.0332 (3)
C16	0.57712 (12)	0.54686 (15)	0.81964 (11)	0.0357 (4)
C17	0.52708 (13)	0.64243 (14)	0.81101 (12)	0.0353 (3)
C4	0.49527 (13)	0.29612 (15)	0.49173 (12)	0.0369 (4)
C5	0.45432 (13)	0.37569 (16)	0.42708 (12)	0.0389 (4)
C22	0.24648 (14)	0.20419 (15)	0.35824 (14)	0.0413 (4)
C21	0.30453 (13)	0.12158 (15)	0.34880 (13)	0.0395 (4)
C23	0.20713 (14)	0.27323 (17)	0.28275 (16)	0.0486 (5)
C26	0.32409 (17)	0.10525 (17)	0.26757 (17)	0.0535 (5)
C24	0.22651 (17)	0.25750 (19)	0.20089 (15)	0.0557 (6)
C25	0.2844 (2)	0.17340 (19)	0.19374 (17)	0.0600 (6)
H23	0.37078 (17)	0.03866 (17)	0.26170 (17)	0.0643 (6)*
H22	0.2991 (2)	0.16061 (19)	0.12824 (17)	0.0721 (8)*
H21	0.19583 (17)	0.31191 (19)	0.14163 (15)	0.0668 (7)*
H20	0.16071 (14)	0.34009 (17)	0.28859 (16)	0.0583 (6)*
H19	0.23134 (14)	0.21573 (15)	0.42366 (14)	0.0495 (5)*
H1	0.49382 (11)	0.21989 (13)	0.61669 (11)	0.0372 (4)*
H2	0.55375 (13)	0.24470 (15)	0.48427 (12)	0.0443 (4)*
H3	0.48049 (13)	0.38888 (16)	0.36804 (12)	0.0467 (5)*
H4	0.34588 (12)	0.50102 (14)	0.38760 (11)	0.0399 (4)*
H13	0.30124 (12)	0.09566 (12)	0.62658 (10)	0.0338 (4)*
H14	0.15307 (13)	−0.00233 (13)	0.52917 (11)	0.0397 (4)*
H15	−0.00530 (13)	0.09578 (13)	0.45348 (11)	0.0394 (4)*
H16	−0.00894 (11)	0.29156 (12)	0.47700 (10)	0.0350 (4)*
H7	0.56463 (11)	0.38108 (13)	0.78789 (10)	0.0368 (4)*
H8	0.65757 (12)	0.54330 (15)	0.85574 (11)	0.0429 (4)*
H9	0.56699 (13)	0.71536 (14)	0.84105 (12)	0.0423 (4)*
H10	0.38455 (12)	0.71890 (13)	0.75378 (11)	0.0365 (4)*
H11	0.23916 (11)	0.61681 (11)	0.64342 (10)	0.0312 (3)*
H12	0.23099 (11)	0.52889 (11)	0.73327 (10)	0.0312 (3)*
H18	0.12236 (10)	0.42086 (12)	0.65346 (11)	0.0322 (3)*
H17	0.09526 (10)	0.45568 (12)	0.53298 (11)	0.0322 (3)*
H5	0.20001 (11)	0.47286 (12)	0.46713 (10)	0.0336 (4)*
H6	0.28857 (11)	0.56828 (12)	0.53269 (10)	0.0336 (4)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Fe1	0.02462 (11)	0.02383 (11)	0.01689 (10)	0.00315 (7)	0.00718 (8)	0.00087 (7)
S2	0.0320 (2)	0.0319 (2)	0.0388 (2)	0.00656 (15)	0.01289 (16)	0.01133 (16)
S1	0.0674 (3)	0.0390 (2)	0.0286 (2)	−0.0145 (2)	0.0271 (2)	−0.00645 (17)
Cl1	0.0714 (4)	0.0479 (3)	0.0614 (3)	0.0012 (3)	0.0163 (3)	0.0040 (2)
N3	0.0255 (6)	0.0286 (6)	0.0191 (5)	0.0025 (5)	0.0081 (5)	0.0007 (4)
N4	0.0248 (6)	0.0216 (6)	0.0202 (5)	0.0034 (4)	0.0060 (4)	−0.0003 (4)
N5	0.0292 (6)	0.0237 (6)	0.0197 (5)	0.0018 (5)	0.0091 (5)	0.0004 (4)
N1	0.0334 (6)	0.0289 (6)	0.0221 (6)	−0.0003 (5)	0.0124 (5)	−0.0004 (5)
N6	0.0263 (6)	0.0282 (6)	0.0184 (5)	0.0011 (5)	0.0055 (4)	0.0011 (4)
N2	0.0326 (6)	0.0315 (7)	0.0232 (6)	0.0071 (5)	0.0077 (5)	0.0051 (5)
C19	0.0286 (7)	0.0267 (7)	0.0195 (6)	−0.0001 (5)	0.0077 (5)	−0.0012 (5)
C13	0.0269 (7)	0.0253 (7)	0.0219 (6)	−0.0002 (5)	0.0076 (5)	−0.0013 (5)
C7	0.0272 (6)	0.0275 (7)	0.0175 (6)	−0.0012 (5)	0.0068 (5)	0.0009 (5)
C20	0.0280 (7)	0.0239 (7)	0.0247 (7)	0.0031 (5)	0.0072 (6)	−0.0025 (5)
C2	0.0257 (7)	0.0291 (7)	0.0219 (6)	0.0030 (5)	0.0083 (5)	0.0024 (5)
C12	0.0290 (7)	0.0303 (8)	0.0259 (7)	−0.0043 (6)	0.0065 (6)	−0.0008 (6)
C1	0.0357 (8)	0.0249 (7)	0.0222 (7)	−0.0039 (6)	0.0129 (6)	−0.0033 (5)
C14	0.0242 (6)	0.0263 (7)	0.0282 (7)	0.0029 (5)	0.0068 (5)	−0.0019 (6)
C15	0.0279 (7)	0.0374 (8)	0.0233 (7)	0.0010 (6)	0.0043 (6)	0.0033 (6)
C9	0.0381 (8)	0.0244 (7)	0.0236 (7)	0.0028 (6)	0.0127 (6)	0.0009 (5)
C3	0.0302 (7)	0.0386 (8)	0.0258 (7)	0.0073 (6)	0.0116 (6)	0.0015 (6)
C8	0.0325 (7)	0.0286 (7)	0.0217 (6)	0.0050 (6)	0.0077 (6)	0.0049 (5)
C18	0.0334 (8)	0.0293 (7)	0.0273 (7)	−0.0041 (6)	0.0089 (6)	−0.0047 (6)
C11	0.0387 (8)	0.0301 (8)	0.0283 (7)	−0.0080 (6)	0.0097 (6)	−0.0031 (6)
C10	0.0470 (9)	0.0248 (7)	0.0285 (7)	−0.0033 (7)	0.0141 (7)	−0.0024 (6)
C6	0.0372 (8)	0.0413 (9)	0.0220 (7)	−0.0022 (7)	0.0113 (6)	0.0044 (6)
C16	0.0279 (8)	0.0460 (10)	0.0282 (7)	−0.0046 (7)	0.0031 (6)	0.0011 (7)
C17	0.0350 (8)	0.0390 (9)	0.0299 (8)	−0.0098 (7)	0.0085 (6)	−0.0063 (7)
C4	0.0331 (8)	0.0520 (10)	0.0302 (8)	0.0049 (7)	0.0164 (7)	−0.0018 (7)
C5	0.0405 (9)	0.0552 (11)	0.0267 (8)	−0.0024 (8)	0.0190 (7)	0.0007 (7)
C22	0.0429 (9)	0.0450 (10)	0.0428 (10)	−0.0067 (8)	0.0235 (8)	−0.0123 (8)
C21	0.0408 (9)	0.0364 (9)	0.0441 (10)	−0.0070 (7)	0.0183 (8)	−0.0085 (7)
C23	0.0346 (9)	0.0446 (10)	0.0655 (13)	−0.0013 (8)	0.0156 (9)	−0.0036 (9)
C26	0.0653 (13)	0.0455 (11)	0.0657 (14)	−0.0087 (10)	0.0430 (11)	−0.0190 (10)
C24	0.0551 (12)	0.0597 (13)	0.0432 (11)	−0.0224 (10)	0.0052 (9)	0.0030 (10)
C25	0.0855 (17)	0.0605 (14)	0.0450 (12)	−0.0266 (12)	0.0364 (12)	−0.0138 (10)

Geometric parameters (Å, º)

Fe1—N3	1.9660 (12)	C15—C16	1.388 (2)
Fe1—N4	1.9959 (12)	C15—H7	1.1030
Fe1—N5	1.9869 (13)	C9—C10	1.390 (2)
Fe1—N1	1.9722 (13)	C9—H13	1.1030
Fe1—N6	1.9776 (13)	C3—C4	1.384 (2)
Fe1—N2	1.9378 (13)	C3—H1	1.1030
S2—C2	1.6362 (15)	C8—H5	1.1110
S1—C1	1.6368 (15)	C8—H6	1.1110
Cl1—C21	1.741 (2)	C18—C17	1.390 (2)
N3—C7	1.3454 (18)	C18—H10	1.1030
N3—C3	1.3481 (19)	C11—C10	1.391 (2)
N4—C20	1.4882 (17)	C11—H15	1.1030
N4—C14	1.4864 (18)	C10—H14	1.1030
N4—C8	1.4957 (18)	C6—C5	1.387 (2)
N5—C13	1.3529 (18)	C6—H4	1.1030
N5—C9	1.3464 (19)	C16—C17	1.394 (3)
N1—C1	1.166 (2)	C16—H8	1.1030
N6—C19	1.3515 (19)	C17—H9	1.1030
N6—C15	1.3451 (19)	C4—C5	1.394 (3)
N2—C2	1.166 (2)	C4—H2	1.1030
C19—C20	1.504 (2)	C5—H3	1.1030
C19—C18	1.388 (2)	C22—C21	1.380 (3)
C13—C12	1.393 (2)	C22—C23	1.403 (3)
C13—C14	1.501 (2)	C22—H19	1.1030
C7—C8	1.499 (2)	C21—C26	1.379 (3)
C7—C6	1.393 (2)	C23—C24	1.386 (3)
C20—H11	1.1110	C23—H20	1.1030
C20—H12	1.1110	C26—C25	1.380 (4)
C12—C11	1.390 (2)	C26—H23	1.1030
C12—H16	1.1030	C24—C25	1.382 (4)
C14—H18	1.1110	C24—H21	1.1030
C14—H17	1.1110	C25—H22	1.1030
N4—Fe1—N3	85.33 (5)	C16—C15—N6	122.01 (15)
N5—Fe1—N3	90.89 (5)	H7—C15—N6	119.00 (9)
N5—Fe1—N4	83.87 (5)	H7—C15—C16	119.00 (10)
N1—Fe1—N3	178.07 (5)	C10—C9—N5	122.45 (15)
N1—Fe1—N4	93.29 (5)	H13—C9—N5	118.78 (9)
N1—Fe1—N5	90.29 (5)	H13—C9—C10	118.78 (9)
N6—Fe1—N3	88.77 (5)	C4—C3—N3	122.43 (15)
N6—Fe1—N4	82.54 (5)	H1—C3—N3	118.79 (9)
N6—Fe1—N5	166.39 (5)	H1—C3—C4	118.79 (10)
N6—Fe1—N1	89.72 (5)	C7—C8—N4	112.63 (11)
N2—Fe1—N3	93.76 (5)	H5—C8—N4	109.07 (7)
N2—Fe1—N4	178.80 (5)	H5—C8—C7	109.07 (8)
N2—Fe1—N5	95.36 (5)	H6—C8—N4	109.07 (8)
N2—Fe1—N1	87.64 (5)	H6—C8—C7	109.07 (8)
N2—Fe1—N6	98.24 (6)	H6—C8—H5	107.8
C7—N3—Fe1	114.85 (10)	C17—C18—C19	118.96 (15)
C3—N3—Fe1	126.38 (10)	H10—C18—C19	120.52 (9)
C3—N3—C7	118.72 (13)	H10—C18—C17	120.52 (10)
C20—N4—Fe1	105.93 (8)	C10—C11—C12	118.99 (15)
C14—N4—Fe1	106.49 (9)	H15—C11—C12	120.50 (10)
C14—N4—C20	111.80 (11)	H15—C11—C10	120.50 (9)
C8—N4—Fe1	110.38 (9)	C11—C10—C9	118.99 (15)
C8—N4—C20	110.70 (11)	H14—C10—C9	120.50 (9)
C8—N4—C14	111.32 (11)	H14—C10—C11	120.50 (9)
C13—N5—Fe1	112.93 (10)	C5—C6—C7	118.98 (15)
C9—N5—Fe1	128.66 (11)	H4—C6—C7	120.51 (9)
C9—N5—C13	118.39 (13)	H4—C6—C5	120.51 (10)
C1—N1—Fe1	167.07 (13)	C17—C16—C15	119.21 (15)
C19—N6—Fe1	113.37 (10)	H8—C16—C15	120.39 (10)
C15—N6—Fe1	127.71 (11)	H8—C16—C17	120.39 (9)
C15—N6—C19	118.86 (13)	C16—C17—C18	118.75 (15)
C2—N2—Fe1	170.17 (13)	H9—C17—C18	120.63 (10)
C20—C19—N6	114.55 (13)	H9—C17—C16	120.63 (9)
C18—C19—N6	122.16 (14)	C5—C4—C3	118.82 (16)
C18—C19—C20	123.26 (13)	H2—C4—C3	120.59 (10)
C12—C13—N5	122.35 (14)	H2—C4—C5	120.59 (10)
C14—C13—N5	115.05 (12)	C4—C5—C6	118.97 (15)
C14—C13—C12	122.50 (13)	H3—C5—C6	120.51 (10)
C8—C7—N3	116.67 (12)	H3—C5—C4	120.51 (10)
C6—C7—N3	122.07 (14)	C23—C22—C21	118.51 (18)
C6—C7—C8	121.25 (13)	H19—C22—C21	120.75 (12)
C19—C20—N4	107.89 (11)	H19—C22—C23	120.75 (12)
H11—C20—N4	110.13 (7)	C22—C21—Cl1	118.70 (15)
H11—C20—C19	110.13 (8)	C26—C21—Cl1	119.50 (16)
H12—C20—N4	110.13 (8)	C26—C21—C22	121.8 (2)
H12—C20—C19	110.13 (8)	C24—C23—C22	120.1 (2)
H12—C20—H11	108.4	H20—C23—C22	119.96 (12)
N2—C2—S2	179.14 (14)	H20—C23—C24	119.96 (14)
C11—C12—C13	118.82 (15)	C25—C26—C21	119.0 (2)
H16—C12—C13	120.59 (9)	H23—C26—C21	120.48 (13)
H16—C12—C11	120.59 (10)	H23—C26—C25	120.48 (13)
N1—C1—S1	179.00 (14)	C25—C24—C23	119.8 (2)
C13—C14—N4	109.66 (11)	H21—C24—C23	120.11 (14)
H18—C14—N4	109.74 (7)	H21—C24—C25	120.11 (14)
H18—C14—C13	109.74 (8)	C24—C25—C26	120.8 (2)
H17—C14—N4	109.74 (7)	H22—C25—C26	119.61 (13)
H17—C14—C13	109.74 (8)	H22—C25—C24	119.61 (14)
H17—C14—H18	108.2
Fe1—N3—C7—C8	−4.02 (11)	C19—C20—N4—C8	−78.18 (12)
Fe1—N3—C7—C6	177.17 (10)	C19—C18—C17—C16	2.04 (18)
Fe1—N3—C3—C4	−176.96 (13)	C13—N5—C9—C10	−0.51 (15)
Fe1—N4—C20—C19	41.49 (9)	C13—C12—C11—C10	−1.17 (17)
Fe1—N4—C14—C13	−36.83 (9)	C13—C14—N4—C20	−152.09 (11)
Fe1—N4—C8—C7	0.58 (9)	C13—C14—N4—C8	83.53 (13)
Fe1—N5—C13—C12	177.88 (9)	C7—N3—C3—C4	0.50 (17)
Fe1—N5—C13—C14	−5.71 (10)	C7—C8—N4—C20	117.55 (13)
Fe1—N5—C9—C10	−178.50 (12)	C7—C8—N4—C14	−117.45 (12)
Fe1—N6—C19—C20	3.03 (10)	C7—C6—C5—C4	0.65 (19)
Fe1—N6—C19—C18	−178.63 (10)	C20—C19—N6—C15	−179.58 (12)
Fe1—N6—C15—C16	179.38 (13)	C20—C19—C18—C17	177.21 (15)
Cl1—C21—C22—C23	179.85 (14)	C12—C13—N5—C9	−0.41 (17)
Cl1—C21—C26—C25	179.77 (17)	C12—C11—C10—C9	0.31 (18)
N3—C7—C8—N4	2.21 (14)	C14—C13—N5—C9	175.99 (12)
N3—C7—C6—C5	−0.00 (17)	C14—C13—C12—C11	−174.88 (15)
N3—C3—C4—C5	0.1 (2)	C15—N6—C19—C18	−1.24 (15)
N4—C20—C19—N6	−30.16 (13)	C15—C16—C17—C18	−0.95 (18)
N4—C20—C19—C18	151.52 (11)	C3—N3—C7—C8	178.24 (14)
N4—C14—C13—N5	28.97 (13)	C3—N3—C7—C6	−0.57 (17)
N4—C14—C13—C12	−154.63 (11)	C3—C4—C5—C6	−0.7 (2)
N4—C8—C7—C6	−178.97 (12)	C8—C7—C6—C5	−178.76 (15)
N5—C13—C12—C11	1.26 (16)	C22—C21—C26—C25	−0.1 (2)
N5—C9—C10—C11	0.56 (17)	C22—C23—C24—C25	0.2 (2)
N6—C19—C18—C17	−0.98 (17)	C21—C22—C23—C24	0.2 (2)
N6—C15—C16—C17	−1.32 (18)	C21—C26—C25—C24	0.5 (2)
C19—N6—C15—C16	2.41 (15)	C23—C22—C21—C26	−0.3 (2)
C19—C20—N4—C14	157.09 (11)	C23—C24—C25—C26	−0.6 (2)

Bis(thiocyanato-κN)[tris(pyridin-2-ylmethyl)amine-κ⁴N,N',N'',N''']iron(II) chlorobenzene monosolvate (cl_170K)

Crystal data

[Fe(NCS)2(C18H18N4)]·C6H5Cl	F(000) = 1187.598
Mr = 574.94	Dx = 1.443 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
a = 15.2878 (2) Å	Cell parameters from 67144 reflections
b = 11.9522 (1) Å	θ = 2.1–32.2°
c = 15.4638 (2) Å	µ = 0.86 mm^−1
β = 110.537 (2)°	T = 170 K
V = 2646.01 (6) Å^3	Block, yellow
Z = 4	0.34 × 0.21 × 0.17 mm

Data collection

Rigaku XtaLAB Synergy-R diffractometer with a HyPix-Arc 100 detector	6554 independent reflections
Radiation source: micro-focus sealed X-ray tube, Mova (Mo) X-ray Source	6169 reflections with I ≥ 2σ(I)
Mirror monochromator	Rint = 0.013
Detector resolution: 10.0000 pixels mm^-1	θmax = 28.3°, θmin = 2.2°
ω scans	h = −20→20
Absorption correction: gaussian (CrysAlis PRO; Rigaku OD, 2025)	k = −15→15
Tmin = 0.536, Tmax = 1.000	l = −20→20
78174 measured reflections

Refinement

Refinement on F^2	55 constraints
Least-squares matrix: full	Primary atom site location: dual
R[F^2 > 2σ(F^2)] = 0.030	H-atom parameters constrained
wR(F^2) = 0.076	w = 1/[σ^2(Fo^2) + (0.0308P)^2 + 1.5565P] where P = (Fo^2 + 2Fc^2)/3
S = 1.04	(Δ/σ)max = 0.001
6554 reflections	Δρmax = 1.27 e Å^−3
387 parameters	Δρmin = −0.53 e Å^−3
39 restraints

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Fe1	0.347223 (13)	0.328292 (15)	0.699107 (13)	0.02461 (6)
S2	0.53189 (3)	0.00221 (3)	0.83600 (3)	0.03793 (9)
S1	0.23069 (10)	0.34438 (11)	0.95417 (8)	0.0688 (2)
Cl1	0.40028 (8)	0.00085 (8)	0.39914 (6)	0.0746 (3)	0.722 (2)
N3	0.39306 (8)	0.33743 (9)	0.57981 (8)	0.0267 (2)
N4	0.26204 (7)	0.47166 (9)	0.61931 (7)	0.0237 (2)
N6	0.43802 (8)	0.47465 (9)	0.74754 (7)	0.0263 (2)
N5	0.21569 (8)	0.25030 (9)	0.61117 (7)	0.0259 (2)
N1	0.29460 (9)	0.35071 (11)	0.80737 (9)	0.0361 (3)
N2	0.42686 (10)	0.19003 (12)	0.75487 (9)	0.0404 (3)
C19	0.39459 (9)	0.57396 (11)	0.72884 (9)	0.0253 (2)
C13	0.14438 (9)	0.32200 (11)	0.57472 (9)	0.0260 (3)
C7	0.35511 (9)	0.41897 (11)	0.51880 (9)	0.0258 (3)
C18	0.44218 (10)	0.67468 (12)	0.75683 (10)	0.0318 (3)
C12	0.05663 (10)	0.28686 (12)	0.51715 (10)	0.0318 (3)
C20	0.29050 (9)	0.57027 (11)	0.68037 (10)	0.0302 (3)
C8	0.27782 (10)	0.48844 (12)	0.53106 (9)	0.0307 (3)
C14	0.16378 (9)	0.44261 (11)	0.60324 (10)	0.0287 (3)
C9	0.20094 (10)	0.14125 (11)	0.59073 (9)	0.0297 (3)
C10	0.11511 (11)	0.09945 (12)	0.53410 (10)	0.0360 (3)
C17	0.53720 (11)	0.67163 (13)	0.80669 (11)	0.0375 (3)
C2	0.47073 (9)	0.11128 (12)	0.78827 (9)	0.0295 (3)
C3	0.45966 (10)	0.27295 (14)	0.56749 (10)	0.0354 (3)
C6	0.38245 (11)	0.43823 (14)	0.44321 (10)	0.0361 (3)
C11	0.04166 (11)	0.17367 (13)	0.49641 (11)	0.0365 (3)
C15	0.53020 (10)	0.47246 (13)	0.79311 (10)	0.0334 (3)
C1	0.26792 (11)	0.34910 (13)	0.86907 (10)	0.0345 (3)
C16	0.58264 (11)	0.56886 (14)	0.82468 (11)	0.0390 (3)
C4	0.49049 (11)	0.28684 (16)	0.49410 (12)	0.0434 (4)
C5	0.45096 (12)	0.37117 (17)	0.43081 (11)	0.0441 (4)
C26	0.3017 (2)	0.1322 (4)	0.2602 (2)	0.0458 (10)	0.722 (2)
C21	0.3187 (3)	0.1007 (4)	0.3503 (3)	0.0438 (9)	0.722 (2)
C23	0.2094 (2)	0.2341 (3)	0.3637 (2)	0.0462 (8)	0.722 (2)
C24	0.1922 (3)	0.2698 (4)	0.2731 (3)	0.0484 (9)	0.722 (2)
C22	0.27173 (19)	0.1497 (3)	0.4014 (2)	0.0453 (6)	0.722 (2)
C25	0.2378 (2)	0.2190 (3)	0.2191 (2)	0.0493 (6)	0.722 (2)
H1	0.49111 (10)	0.20610 (14)	0.61802 (10)	0.0425 (4)*
H2	0.54525 (11)	0.23212 (16)	0.48609 (12)	0.0520 (4)*
H3	0.47379 (12)	0.38462 (17)	0.37140 (11)	0.0530 (5)*
H4	0.35002 (11)	0.50593 (14)	0.39391 (10)	0.0433 (4)*
H7	0.56615 (10)	0.39084 (13)	0.80621 (10)	0.0401 (4)*
H8	0.65846 (11)	0.56391 (14)	0.86308 (11)	0.0468 (4)*
H9	0.57629 (11)	0.74974 (13)	0.83178 (11)	0.0450 (4)*
H10	0.40489 (10)	0.75525 (12)	0.73961 (10)	0.0382 (3)*
H13	0.25938 (10)	0.08228 (11)	0.62010 (9)	0.0357 (3)*
H14	0.10553 (11)	0.00908 (12)	0.51938 (10)	0.0432 (4)*
H15	−0.02728 (11)	0.14341 (13)	0.45088 (11)	0.0437 (4)*
H16	−0.00034 (10)	0.34787 (12)	0.48830 (10)	0.0382 (3)*
H11	0.26732 (9)	0.64762 (11)	0.63876 (10)	0.0362 (3)*
H12	0.25574 (9)	0.56748 (11)	0.73251 (10)	0.0362 (3)*
H5	0.21182 (10)	0.46925 (12)	0.47340 (9)	0.0369 (3)*
H6	0.29394 (10)	0.57819 (12)	0.52539 (9)	0.0369 (3)*
H18	0.14851 (9)	0.45741 (11)	0.66745 (10)	0.0345 (3)*
H17	0.11711 (9)	0.49741 (11)	0.54831 (10)	0.0345 (3)*
C23a	0.1945 (6)	0.2876 (7)	0.2911 (7)	0.074 (5)	0.278 (2)
Cl1a	0.3440 (3)	0.0382 (3)	0.4357 (2)	0.1155 (19)	0.278 (2)
C21a	0.2940 (7)	0.1267 (7)	0.3429 (7)	0.053 (4)	0.278 (2)
C26a	0.3030 (6)	0.1187 (7)	0.2568 (8)	0.099 (8)	0.278 (2)
C22a	0.2397 (7)	0.2112 (9)	0.3601 (6)	0.070 (4)	0.278 (2)
C25a	0.2578 (6)	0.1951 (7)	0.1878 (6)	0.113 (5)	0.278 (2)
C24a	0.2035 (6)	0.2795 (6)	0.2050 (6)	0.091 (3)	0.278 (2)
H19	0.28406 (19)	0.1212 (3)	0.4725 (2)	0.0544 (7)*	0.722 (2)
H21	0.1725 (2)	0.2743 (3)	0.4051 (2)	0.0555 (10)*	0.722 (2)
H23	0.1424 (3)	0.3385 (4)	0.2440 (3)	0.0580 (10)*	0.722 (2)
H25	0.2244 (2)	0.2457 (3)	0.1473 (2)	0.0592 (8)*	0.722 (2)
H27	0.3383 (2)	0.0892 (4)	0.2197 (2)	0.0550 (12)*	0.722 (2)
H22	0.1515 (6)	0.3546 (7)	0.3048 (7)	0.089 (6)*	0.278 (2)
H24	0.1676 (6)	0.3402 (6)	0.1502 (6)	0.109 (4)*	0.278 (2)
H26	0.2649 (6)	0.1887 (7)	0.1194 (6)	0.136 (5)*	0.278 (2)
H28	0.3460 (6)	0.0516 (7)	0.2431 (8)	0.118 (9)*	0.278 (2)
H20	0.2326 (7)	0.2176 (9)	0.4285 (6)	0.084 (5)*	0.278 (2)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Fe1	0.02623 (10)	0.02240 (10)	0.02447 (10)	0.00052 (7)	0.00798 (7)	−0.00143 (7)
S2	0.03330 (18)	0.03494 (19)	0.0494 (2)	0.00939 (14)	0.01931 (16)	0.00848 (16)
S1	0.0929 (4)	0.0811 (4)	0.0485 (3)	−0.0508 (4)	0.0451 (3)	−0.0302 (3)
Cl1	0.0949 (7)	0.0634 (5)	0.0655 (5)	0.0276 (4)	0.0281 (4)	0.0102 (4)
N3	0.0261 (5)	0.0290 (6)	0.0250 (5)	0.0035 (4)	0.0088 (4)	−0.0015 (4)
N4	0.0235 (5)	0.0201 (5)	0.0268 (5)	0.0027 (4)	0.0082 (4)	−0.0014 (4)
N6	0.0274 (5)	0.0236 (5)	0.0259 (5)	0.0011 (4)	0.0067 (4)	0.0010 (4)
N5	0.0277 (5)	0.0224 (5)	0.0253 (5)	0.0013 (4)	0.0065 (4)	0.0000 (4)
N1	0.0446 (7)	0.0332 (6)	0.0344 (6)	−0.0058 (5)	0.0186 (6)	−0.0040 (5)
N2	0.0416 (7)	0.0371 (7)	0.0388 (7)	0.0074 (6)	0.0096 (6)	0.0064 (6)
C19	0.0280 (6)	0.0216 (6)	0.0257 (6)	−0.0006 (5)	0.0088 (5)	−0.0027 (5)
C13	0.0245 (6)	0.0237 (6)	0.0282 (6)	−0.0006 (5)	0.0070 (5)	0.0003 (5)
C7	0.0254 (6)	0.0291 (6)	0.0225 (6)	−0.0015 (5)	0.0077 (5)	−0.0018 (5)
C18	0.0346 (7)	0.0248 (7)	0.0346 (7)	−0.0034 (5)	0.0104 (6)	−0.0050 (5)
C12	0.0259 (6)	0.0308 (7)	0.0347 (7)	−0.0031 (5)	0.0056 (5)	0.0025 (6)
C20	0.0278 (6)	0.0230 (6)	0.0377 (7)	0.0031 (5)	0.0090 (5)	−0.0065 (5)
C8	0.0331 (7)	0.0306 (7)	0.0289 (6)	0.0075 (5)	0.0114 (5)	0.0060 (5)
C14	0.0236 (6)	0.0245 (6)	0.0374 (7)	0.0027 (5)	0.0099 (5)	−0.0025 (5)
C9	0.0372 (7)	0.0214 (6)	0.0278 (6)	0.0001 (5)	0.0078 (5)	0.0012 (5)
C10	0.0450 (8)	0.0248 (7)	0.0340 (7)	−0.0077 (6)	0.0085 (6)	−0.0005 (5)
C17	0.0357 (8)	0.0339 (8)	0.0394 (8)	−0.0092 (6)	0.0088 (6)	−0.0068 (6)
C2	0.0279 (6)	0.0292 (7)	0.0318 (6)	0.0048 (5)	0.0109 (5)	0.0046 (5)
C3	0.0306 (7)	0.0410 (8)	0.0353 (7)	0.0090 (6)	0.0124 (6)	−0.0044 (6)
C6	0.0374 (7)	0.0448 (8)	0.0286 (7)	−0.0026 (6)	0.0147 (6)	0.0023 (6)
C11	0.0346 (7)	0.0328 (8)	0.0361 (7)	−0.0100 (6)	0.0050 (6)	0.0002 (6)
C15	0.0294 (7)	0.0321 (7)	0.0323 (7)	0.0024 (6)	0.0029 (5)	0.0033 (6)
C1	0.0408 (8)	0.0346 (7)	0.0303 (7)	−0.0128 (6)	0.0153 (6)	−0.0074 (6)
C16	0.0292 (7)	0.0418 (9)	0.0382 (8)	−0.0041 (6)	0.0021 (6)	−0.0015 (6)
C4	0.0353 (8)	0.0564 (10)	0.0438 (8)	0.0054 (7)	0.0206 (7)	−0.0111 (8)
C5	0.0418 (8)	0.0622 (11)	0.0364 (8)	−0.0034 (8)	0.0237 (7)	−0.0065 (8)
C26	0.054 (2)	0.0560 (19)	0.0368 (15)	0.0107 (17)	0.0273 (14)	0.0007 (14)
C21	0.049 (2)	0.0452 (19)	0.0406 (18)	0.0002 (15)	0.0197 (15)	−0.0070 (14)
C23	0.0369 (14)	0.0531 (19)	0.0580 (17)	−0.0131 (13)	0.0283 (13)	−0.0286 (14)
C24	0.0330 (17)	0.0464 (17)	0.069 (2)	−0.0056 (12)	0.0226 (14)	−0.0192 (16)
C22	0.0464 (14)	0.0546 (17)	0.0433 (14)	−0.0152 (12)	0.0263 (12)	−0.0176 (12)
C25	0.0419 (14)	0.0553 (18)	0.0572 (16)	0.0043 (12)	0.0253 (12)	−0.0057 (13)
C23a	0.039 (5)	0.048 (6)	0.131 (10)	0.000 (4)	0.024 (5)	−0.035 (5)
Cl1a	0.132 (3)	0.0732 (19)	0.105 (2)	−0.032 (2)	−0.003 (2)	0.0305 (17)
C21a	0.049 (6)	0.041 (6)	0.055 (5)	−0.021 (5)	0.000 (5)	0.016 (5)
C26a	0.081 (10)	0.076 (9)	0.176 (17)	−0.029 (7)	0.093 (10)	−0.086 (10)
C22a	0.086 (9)	0.068 (8)	0.084 (8)	−0.033 (7)	0.065 (8)	−0.043 (6)
C25a	0.081 (6)	0.061 (5)	0.235 (13)	−0.044 (4)	0.103 (6)	−0.084 (6)
C24a	0.064 (6)	0.074 (6)	0.133 (9)	−0.020 (4)	0.033 (5)	−0.050 (5)

Geometric parameters (Å, º)

Fe1—N3	2.1940 (11)	C10—C11	1.389 (2)
Fe1—N4	2.2423 (11)	C10—H14	1.1030
Fe1—N6	2.1951 (11)	C17—C16	1.390 (2)
Fe1—N5	2.2007 (11)	C17—H9	1.1030
Fe1—N1	2.1136 (13)	C3—C4	1.383 (2)
Fe1—N2	2.0543 (14)	C3—H1	1.1030
S2—C2	1.6230 (14)	C6—C5	1.385 (2)
S1—C1	1.6077 (18)	C6—H4	1.1030
Cl1—C21	1.700 (4)	C11—H15	1.1030
N3—C7	1.3388 (17)	C15—C16	1.391 (2)
N3—C3	1.3427 (17)	C15—H7	1.1030
N4—C20	1.4770 (16)	C16—H8	1.1030
N4—C8	1.4804 (17)	C4—C5	1.387 (3)
N4—C14	1.4755 (16)	C4—H2	1.1030
N6—C19	1.3412 (17)	C5—H3	1.1030
N6—C15	1.3366 (17)	C26—C21	1.376 (4)
N5—C13	1.3452 (16)	C26—C25	1.414 (5)
N5—C9	1.3414 (17)	C26—H27	1.1030
N1—C1	1.162 (2)	C21—C22	1.372 (5)
N2—C2	1.1660 (19)	C23—C24	1.398 (5)
C19—C18	1.3946 (18)	C23—C22	1.369 (5)
C19—C20	1.5030 (18)	C23—H21	1.1030
C13—C12	1.3895 (18)	C24—C25	1.400 (5)
C13—C14	1.5062 (18)	C24—H23	1.1030
C7—C8	1.5095 (18)	C22—H19	1.1030
C7—C6	1.3917 (18)	C25—H25	1.1030
C18—C17	1.386 (2)	C23a—C22a	1.3900
C18—H10	1.1030	C23a—C24a	1.3900
C12—C11	1.391 (2)	C23a—H22	1.1030
C12—H16	1.1030	Cl1a—C21a	1.730 (9)
C20—H11	1.1110	C21a—C26a	1.3900
C20—H12	1.1110	C21a—C22a	1.3900
C8—H5	1.1110	C26a—C25a	1.3900
C8—H6	1.1110	C26a—H28	1.1030
C14—H18	1.1110	C22a—H20	1.1030
C14—H17	1.1110	C25a—C24a	1.3900
C9—C10	1.390 (2)	C25a—H26	1.1030
C9—H13	1.1030	C24a—H24	1.1030
N4—Fe1—N3	78.13 (4)	H13—C9—C10	118.62 (9)
N6—Fe1—N3	84.08 (4)	C11—C10—C9	118.71 (13)
N6—Fe1—N4	75.78 (4)	H14—C10—C9	120.64 (9)
N5—Fe1—N3	89.64 (4)	H14—C10—C11	120.64 (9)
N5—Fe1—N4	75.83 (4)	C16—C17—C18	119.16 (14)
N5—Fe1—N6	151.61 (4)	H9—C17—C18	120.42 (9)
N1—Fe1—N3	169.23 (5)	H9—C17—C16	120.42 (9)
N1—Fe1—N4	91.72 (5)	N2—C2—S2	179.30 (14)
N1—Fe1—N6	89.98 (5)	C4—C3—N3	122.77 (15)
N1—Fe1—N5	91.37 (5)	H1—C3—N3	118.62 (9)
N2—Fe1—N3	94.35 (5)	H1—C3—C4	118.62 (10)
N2—Fe1—N4	171.91 (5)	C5—C6—C7	119.03 (15)
N2—Fe1—N6	106.69 (5)	H4—C6—C7	120.49 (9)
N2—Fe1—N5	101.37 (5)	H4—C6—C5	120.49 (10)
N2—Fe1—N1	95.95 (5)	C10—C11—C12	118.77 (13)
C7—N3—Fe1	116.19 (9)	H15—C11—C12	120.62 (9)
C3—N3—Fe1	124.93 (10)	H15—C11—C10	120.62 (9)
C3—N3—C7	118.73 (12)	C16—C15—N6	122.70 (14)
C20—N4—Fe1	105.90 (8)	H7—C15—N6	118.65 (8)
C8—N4—Fe1	111.09 (8)	H7—C15—C16	118.65 (9)
C8—N4—C20	111.99 (11)	N1—C1—S1	178.93 (15)
C14—N4—Fe1	105.86 (8)	C15—C16—C17	118.40 (13)
C14—N4—C20	110.47 (10)	H8—C16—C17	120.80 (9)
C14—N4—C8	111.24 (10)	H8—C16—C15	120.80 (9)
C19—N6—Fe1	115.20 (8)	C5—C4—C3	118.46 (15)
C15—N6—Fe1	126.00 (10)	H2—C4—C3	120.77 (10)
C15—N6—C19	118.80 (12)	H2—C4—C5	120.77 (9)
C13—N5—Fe1	114.81 (9)	C4—C5—C6	119.11 (14)
C9—N5—Fe1	126.78 (9)	H3—C5—C6	120.45 (10)
C9—N5—C13	118.41 (12)	H3—C5—C4	120.45 (9)
C1—N1—Fe1	171.55 (13)	C25—C26—C21	120.7 (4)
C2—N2—Fe1	178.07 (13)	H27—C26—C21	119.6 (3)
C18—C19—N6	122.15 (12)	H27—C26—C25	119.64 (18)
C20—C19—N6	116.04 (11)	C26—C21—Cl1	119.4 (3)
C20—C19—C18	121.73 (12)	C22—C21—Cl1	119.6 (3)
C12—C13—N5	122.29 (12)	C22—C21—C26	121.0 (4)
C14—C13—N5	116.08 (11)	C22—C23—C24	120.6 (3)
C14—C13—C12	121.57 (12)	H21—C23—C24	119.7 (2)
C8—C7—N3	118.47 (11)	H21—C23—C22	119.69 (16)
C6—C7—N3	121.91 (13)	C25—C24—C23	120.5 (4)
C6—C7—C8	119.57 (12)	H23—C24—C23	119.7 (2)
C17—C18—C19	118.75 (13)	H23—C24—C25	119.7 (2)
H10—C18—C19	120.63 (8)	C23—C22—C21	119.7 (3)
H10—C18—C17	120.63 (9)	H19—C22—C21	120.1 (2)
C11—C12—C13	119.05 (13)	H19—C22—C23	120.14 (16)
H16—C12—C13	120.47 (8)	C24—C25—C26	117.4 (3)
H16—C12—C11	120.47 (9)	H25—C25—C26	121.32 (18)
C19—C20—N4	111.42 (10)	H25—C25—C24	121.3 (2)
H11—C20—N4	109.34 (7)	C24a—C23a—C22a	120.0
H11—C20—C19	109.34 (7)	H22—C23a—C22a	120.0
H12—C20—N4	109.34 (7)	H22—C23a—C24a	120.0
H12—C20—C19	109.34 (8)	C26a—C21a—Cl1a	126.1 (7)
H12—C20—H11	108.0	C22a—C21a—Cl1a	113.9 (7)
C7—C8—N4	115.41 (11)	C22a—C21a—C26a	120.0
H5—C8—N4	108.42 (7)	C25a—C26a—C21a	120.0
H5—C8—C7	108.42 (7)	H28—C26a—C21a	120.0 (3)
H6—C8—N4	108.42 (7)	H28—C26a—C25a	120.0 (3)
H6—C8—C7	108.42 (8)	C21a—C22a—C23a	120.0
H6—C8—H5	107.5	H20—C22a—C23a	120.0 (3)
C13—C14—N4	111.02 (10)	H20—C22a—C21a	120.0 (3)
H18—C14—N4	109.43 (7)	C24a—C25a—C26a	120.0
H18—C14—C13	109.43 (7)	H26—C25a—C26a	120.0 (3)
H17—C14—N4	109.43 (7)	H26—C25a—C24a	120.0 (3)
H17—C14—C13	109.43 (7)	C25a—C24a—C23a	120.0
H17—C14—H18	108.0	H24—C24a—C23a	120.0 (3)
C10—C9—N5	122.76 (13)	H24—C24a—C25a	120.0 (3)
H13—C9—N5	118.62 (8)
Fe1—N3—C7—C8	−6.51 (10)	C13—C14—N4—C20	−157.68 (11)
Fe1—N3—C7—C6	175.95 (10)	C13—C14—N4—C8	77.30 (12)
Fe1—N3—C3—C4	−175.60 (12)	C7—N3—C3—C4	−0.31 (15)
Fe1—N4—C20—C19	42.41 (8)	C7—C8—N4—C20	110.29 (12)
Fe1—N4—C8—C7	−7.90 (8)	C7—C8—N4—C14	−125.55 (12)
Fe1—N4—C14—C13	−43.48 (8)	C7—C6—C5—C4	−0.10 (17)
Fe1—N6—C19—C18	178.54 (9)	C18—C19—N6—C15	−1.17 (16)
Fe1—N6—C19—C20	1.75 (10)	C18—C17—C16—C15	−1.14 (18)
Fe1—N6—C15—C16	−177.52 (12)	C12—C13—N5—C9	0.09 (16)
Fe1—N5—C13—C12	179.59 (9)	C12—C11—C10—C9	−0.34 (18)
Fe1—N5—C13—C14	−3.01 (10)	C20—C19—N6—C15	−177.96 (12)
Fe1—N5—C9—C10	−179.85 (11)	C20—C19—C18—C17	175.68 (14)
Cl1—C21—C26—C25	−176.7 (3)	C8—C7—N3—C3	177.80 (13)
Cl1—C21—C22—C23	176.7 (3)	C8—C7—C6—C5	−177.57 (14)
N3—C7—C8—N4	9.87 (13)	C14—C13—N5—C9	177.49 (12)
N3—C7—C6—C5	−0.06 (16)	C14—C13—C12—C11	−177.16 (14)
N3—C3—C4—C5	0.16 (18)	C3—N3—C7—C6	0.26 (15)
N4—C20—C19—N6	−31.10 (13)	C3—C4—C5—C6	0.05 (19)
N4—C20—C19—C18	152.10 (11)	C26—C21—C22—C23	−2.5 (4)
N4—C8—C7—C6	−172.53 (12)	C26—C25—C24—C23	−0.7 (4)
N4—C14—C13—N5	32.65 (13)	C21—C26—C25—C24	−0.9 (5)
N4—C14—C13—C12	−149.93 (11)	C21—C22—C23—C24	0.9 (4)
N6—C19—C18—C17	−0.92 (16)	C22—C21—C26—C25	2.5 (5)
N6—C15—C16—C17	−1.01 (18)	C22—C23—C24—C25	0.6 (4)
N5—C13—C12—C11	0.10 (16)	C23a—C22a—C21a—Cl1a	−179.3 (2)
N5—C9—C10—C11	0.55 (17)	C23a—C22a—C21a—C26a	−0.0 (6)
C19—N6—C15—C16	2.16 (15)	C23a—C24a—C25a—C26a	0.0 (7)
C19—C18—C17—C16	2.04 (17)	Cl1a—C21a—C26a—C25a	179.2 (2)
C19—C20—N4—C8	−78.82 (12)	C21a—C26a—C25a—C24a	−0.0 (8)
C19—C20—N4—C14	156.59 (11)	C21a—C22a—C23a—C24a	0.0 (6)
C13—N5—C9—C10	−0.42 (14)	C22a—C23a—C24a—C25a	−0.0 (8)
C13—C12—C11—C10	0.03 (16)	C22a—C21a—C26a—C25a	0.0 (7)

Bis(thiocyanato-κN)[tris(pyridin-2-ylmethyl)amine-κ⁴N,N',N'',N''']iron(II) chlorobenzene monosolvate (cl_180K)

Crystal data

[Fe(NCS)2(C18H18N4)]·C6H5Cl	F(000) = 1187.598
Mr = 574.94	Dx = 1.436 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
a = 15.2799 (3) Å	Cell parameters from 65939 reflections
b = 12.0091 (2) Å	θ = 2.1–32.2°
c = 15.4602 (2) Å	µ = 0.85 mm^−1
β = 110.422 (2)°	T = 180 K
V = 2658.61 (8) Å^3	Block, yellow
Z = 4	0.34 × 0.21 × 0.17 mm

Data collection

Rigaku XtaLAB Synergy-R diffractometer with a HyPix-Arc 100 detector	6587 independent reflections
Radiation source: micro-focus sealed X-ray tube, Mova (Mo) X-ray Source	6155 reflections with I ≥ 2σ(I)
Mirror monochromator	Rint = 0.013
Detector resolution: 10.0000 pixels mm^-1	θmax = 28.3°, θmin = 2.2°
ω scans	h = −20→20
Absorption correction: gaussian (CrysAlis PRO; Rigaku OD, 2025)	k = −16→16
Tmin = 0.537, Tmax = 1.000	l = −20→20
79036 measured reflections

Refinement

Refinement on F^2	56 constraints
Least-squares matrix: full	Primary atom site location: dual
R[F^2 > 2σ(F^2)] = 0.028	H-atom parameters constrained
wR(F^2) = 0.068	w = 1/[σ^2(Fo^2) + (0.0274P)^2 + 1.1135P] where P = (Fo^2 + 2Fc^2)/3
S = 1.05	(Δ/σ)max = −0.0004
6587 reflections	Δρmax = 0.83 e Å^−3
375 parameters	Δρmin = −0.54 e Å^−3
4 restraints

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Fe1	0.347972 (12)	0.324898 (14)	0.198641 (11)	0.02686 (5)
S2	0.53211 (2)	0.00115 (3)	0.33735 (3)	0.04174 (9)
S1	0.23648 (9)	0.33512 (10)	0.45715 (7)	0.0785 (2)
N4	0.26189 (6)	0.46718 (8)	0.11970 (7)	0.02587 (19)
N3	0.39358 (7)	0.33557 (8)	0.07925 (7)	0.0290 (2)
N5	0.21702 (7)	0.24629 (8)	0.11048 (7)	0.0283 (2)
N6	0.43798 (7)	0.47177 (8)	0.24692 (7)	0.0288 (2)
N1	0.29589 (9)	0.34592 (10)	0.30743 (8)	0.0393 (3)
N2	0.42812 (9)	0.18766 (11)	0.25403 (9)	0.0438 (3)
C7	0.35560 (8)	0.41728 (10)	0.01903 (8)	0.0278 (2)
C19	0.39353 (8)	0.56997 (10)	0.22924 (8)	0.0279 (2)
C13	0.14548 (8)	0.31715 (10)	0.07408 (8)	0.0287 (2)
C12	0.05813 (9)	0.28148 (11)	0.01606 (9)	0.0355 (3)
H16	0.00087 (9)	0.34174 (11)	−0.01297 (9)	0.0426 (3)*
C14	0.16396 (8)	0.43704 (10)	0.10327 (9)	0.0317 (2)
H18	0.14827 (8)	0.45070 (10)	0.16743 (9)	0.0380 (3)*
H17	0.11709 (8)	0.49162 (10)	0.04861 (9)	0.0380 (3)*
C18	0.43997 (9)	0.67063 (10)	0.25716 (9)	0.0350 (3)
H10	0.40177 (9)	0.75028 (10)	0.24072 (9)	0.0420 (3)*
C9	0.20316 (9)	0.13770 (10)	0.08968 (8)	0.0330 (3)
H13	0.26194 (9)	0.07948 (10)	0.11897 (8)	0.0397 (3)*
C8	0.27815 (9)	0.48567 (11)	0.03189 (8)	0.0329 (3)
H5	0.21235 (9)	0.46727 (11)	−0.02609 (8)	0.0394 (3)*
H6	0.29434 (9)	0.57520 (11)	0.02733 (8)	0.0394 (3)*
C20	0.28939 (9)	0.56473 (10)	0.18152 (9)	0.0330 (3)
H11	0.26501 (9)	0.64201 (10)	0.14069 (9)	0.0396 (3)*
H12	0.25512 (9)	0.55991 (10)	0.23406 (9)	0.0396 (3)*
C10	0.11782 (10)	0.09570 (11)	0.03279 (9)	0.0398 (3)
H14	0.10885 (10)	0.00578 (11)	0.01776 (9)	0.0478 (4)*
C1	0.27105 (10)	0.34217 (11)	0.37023 (9)	0.0382 (3)
C2	0.47149 (9)	0.10934 (11)	0.28835 (9)	0.0325 (2)
C3	0.46029 (9)	0.27213 (12)	0.06633 (10)	0.0384 (3)
H1	0.49166 (9)	0.20502 (12)	0.11623 (10)	0.0461 (3)*
C11	0.04397 (10)	0.16901 (12)	−0.00484 (10)	0.0408 (3)
H15	−0.02467 (10)	0.13842 (12)	−0.05049 (10)	0.0490 (4)*
C15	0.53041 (9)	0.47097 (12)	0.29153 (9)	0.0364 (3)
H7	0.56732 (9)	0.39035 (12)	0.30382 (9)	0.0436 (3)*
C6	0.38312 (10)	0.43785 (13)	−0.05633 (9)	0.0394 (3)
H4	0.35066 (10)	0.50569 (13)	−0.10506 (9)	0.0473 (4)*
C17	0.53525 (10)	0.66875 (12)	0.30606 (10)	0.0413 (3)
H9	0.57363 (10)	0.74689 (12)	0.33120 (10)	0.0496 (4)*
C16	0.58172 (10)	0.56730 (13)	0.32297 (10)	0.0425 (3)
H8	0.65770 (10)	0.56340 (13)	0.36053 (10)	0.0510 (4)*
Cl1a	0.34303 (14)	0.03781 (13)	−0.06168 (12)	0.0903 (8)	0.387 (2)
C4	0.49142 (10)	0.28719 (15)	−0.00675 (11)	0.0471 (3)
H2	0.54631 (10)	0.23325 (15)	−0.01519 (11)	0.0565 (4)*
C5	0.45188 (11)	0.37183 (15)	−0.06918 (10)	0.0479 (4)
H3	0.47491 (11)	0.38639 (15)	−0.12837 (10)	0.0575 (4)*
C22	0.27176 (17)	0.1528 (3)	−0.10182 (15)	0.0538 (7)	0.613 (2)
H19	0.28479 (17)	0.1262 (3)	−0.03010 (15)	0.0645 (9)*	0.613 (2)
C21	0.3191 (2)	0.1017 (2)	−0.1532 (2)	0.0529 (10)	0.613 (2)
C26	0.3026 (2)	0.1351 (3)	−0.2436 (2)	0.0569 (13)	0.613 (2)
H27	0.3402 (2)	0.0946 (3)	−0.2844 (2)	0.0683 (15)*	0.613 (2)
C25	0.23892 (18)	0.2196 (3)	−0.28259 (17)	0.0568 (8)	0.613 (2)
H25	0.22589 (18)	0.2462 (3)	−0.35431 (17)	0.0681 (10)*	0.613 (2)
C24	0.19162 (17)	0.2707 (2)	−0.2312 (2)	0.0594 (13)	0.613 (2)
H23	0.14105 (17)	0.3378 (2)	−0.2621 (2)	0.0712 (15)*	0.613 (2)
C23	0.20804 (17)	0.2373 (3)	−0.1408 (2)	0.0567 (11)	0.613 (2)
H21	0.17050 (17)	0.2778 (3)	−0.1000 (2)	0.0680 (13)*	0.613 (2)
C21a	0.2939 (3)	0.1263 (3)	−0.1499 (3)	0.0388 (12)	0.387 (2)
C26a	0.3061 (3)	0.1137 (3)	−0.2343 (3)	0.0486 (18)	0.387 (2)
H28	0.3498 (3)	0.0454 (3)	−0.2444 (3)	0.058 (2)*	0.387 (2)
C25a	0.2632 (3)	0.1872 (4)	−0.3061 (2)	0.0596 (14)	0.387 (2)
H26	0.2729 (3)	0.1772 (4)	−0.3731 (2)	0.0715 (16)*	0.387 (2)
C24a	0.2081 (3)	0.2733 (3)	−0.2934 (3)	0.0625 (14)	0.387 (2)
H24	0.1741 (3)	0.3317 (3)	−0.3503 (3)	0.0750 (17)*	0.387 (2)
C23a	0.1959 (3)	0.2860 (3)	−0.2089 (4)	0.0556 (18)	0.387 (2)
H22	0.1522 (3)	0.3543 (3)	−0.1989 (4)	0.067 (2)*	0.387 (2)
C22a	0.2388 (3)	0.2124 (4)	−0.1372 (3)	0.0491 (13)	0.387 (2)
H20	0.2291 (3)	0.2224 (4)	−0.0702 (3)	0.0589 (16)*	0.387 (2)
Cl1	0.40109 (9)	0.00461 (9)	−0.10025 (7)	0.0897 (4)	0.613 (2)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Fe1	0.02846 (9)	0.02558 (9)	0.02568 (9)	0.00034 (6)	0.00837 (7)	−0.00138 (6)
S2	0.03576 (17)	0.03853 (18)	0.0551 (2)	0.00995 (13)	0.02108 (15)	0.00987 (15)
S1	0.1088 (4)	0.0941 (4)	0.0508 (2)	−0.0604 (3)	0.0507 (3)	−0.0333 (3)
N4	0.0253 (4)	0.0233 (4)	0.0289 (5)	0.0026 (4)	0.0093 (4)	−0.0019 (4)
N3	0.0277 (5)	0.0326 (5)	0.0270 (5)	0.0035 (4)	0.0096 (4)	−0.0016 (4)
N5	0.0302 (5)	0.0260 (5)	0.0265 (5)	0.0009 (4)	0.0071 (4)	−0.0001 (4)
N6	0.0297 (5)	0.0271 (5)	0.0272 (5)	0.0005 (4)	0.0067 (4)	0.0005 (4)
N1	0.0485 (6)	0.0375 (6)	0.0362 (6)	−0.0072 (5)	0.0201 (5)	−0.0038 (5)
N2	0.0444 (7)	0.0406 (7)	0.0421 (6)	0.0082 (5)	0.0099 (5)	0.0073 (5)
C7	0.0277 (5)	0.0313 (6)	0.0245 (5)	−0.0021 (4)	0.0090 (4)	−0.0021 (4)
C19	0.0305 (6)	0.0251 (5)	0.0273 (5)	−0.0008 (4)	0.0092 (4)	−0.0027 (4)
C13	0.0267 (5)	0.0275 (6)	0.0303 (6)	−0.0008 (4)	0.0077 (4)	0.0011 (4)
C12	0.0285 (6)	0.0350 (6)	0.0381 (6)	−0.0042 (5)	0.0054 (5)	0.0027 (5)
C14	0.0259 (5)	0.0283 (6)	0.0398 (6)	0.0027 (4)	0.0103 (5)	−0.0026 (5)
C18	0.0385 (7)	0.0280 (6)	0.0372 (6)	−0.0043 (5)	0.0115 (5)	−0.0061 (5)
C9	0.0416 (7)	0.0256 (6)	0.0290 (6)	−0.0006 (5)	0.0087 (5)	0.0016 (4)
C8	0.0351 (6)	0.0329 (6)	0.0304 (6)	0.0071 (5)	0.0112 (5)	0.0050 (5)
C20	0.0307 (6)	0.0270 (6)	0.0396 (6)	0.0028 (5)	0.0103 (5)	−0.0075 (5)
C10	0.0497 (8)	0.0288 (6)	0.0365 (6)	−0.0092 (6)	0.0094 (6)	−0.0006 (5)
C1	0.0460 (7)	0.0396 (7)	0.0315 (6)	−0.0155 (6)	0.0165 (6)	−0.0078 (5)
C2	0.0303 (6)	0.0330 (6)	0.0348 (6)	0.0045 (5)	0.0119 (5)	0.0049 (5)
C3	0.0324 (6)	0.0444 (7)	0.0390 (7)	0.0084 (5)	0.0132 (5)	−0.0046 (6)
C11	0.0380 (7)	0.0382 (7)	0.0393 (7)	−0.0120 (6)	0.0048 (6)	0.0004 (5)
C15	0.0319 (6)	0.0363 (7)	0.0340 (6)	0.0018 (5)	0.0030 (5)	0.0029 (5)
C6	0.0409 (7)	0.0498 (8)	0.0304 (6)	−0.0041 (6)	0.0161 (5)	0.0015 (6)
C17	0.0396 (7)	0.0387 (7)	0.0420 (7)	−0.0112 (6)	0.0097 (6)	−0.0074 (6)
C16	0.0322 (6)	0.0466 (8)	0.0407 (7)	−0.0056 (6)	0.0024 (5)	−0.0019 (6)
Cl1a	0.1122 (14)	0.0588 (8)	0.0799 (10)	−0.0200 (8)	0.0085 (9)	0.0202 (7)
C4	0.0378 (7)	0.0618 (9)	0.0478 (8)	0.0054 (7)	0.0226 (6)	−0.0120 (7)
C5	0.0451 (8)	0.0682 (10)	0.0393 (7)	−0.0035 (7)	0.0260 (6)	−0.0059 (7)
C22	0.0530 (16)	0.066 (2)	0.0525 (17)	−0.0198 (15)	0.0307 (14)	−0.0249 (16)
C21	0.061 (2)	0.0505 (19)	0.058 (2)	−0.0023 (15)	0.0344 (16)	−0.0144 (15)
C26	0.064 (3)	0.061 (2)	0.056 (3)	0.0126 (19)	0.033 (2)	−0.001 (2)
C25	0.0508 (18)	0.063 (2)	0.064 (2)	0.0056 (15)	0.0295 (16)	−0.0016 (18)
C24	0.0373 (19)	0.054 (2)	0.090 (3)	−0.0063 (15)	0.0264 (18)	−0.027 (2)
C23	0.0368 (17)	0.067 (2)	0.074 (2)	−0.0126 (16)	0.0290 (15)	−0.038 (2)
C21a	0.053 (3)	0.030 (2)	0.039 (2)	−0.0123 (19)	0.024 (2)	−0.0087 (17)
C26a	0.065 (4)	0.043 (3)	0.058 (4)	−0.005 (2)	0.046 (3)	−0.012 (2)
C25a	0.078 (4)	0.053 (3)	0.058 (3)	−0.013 (3)	0.037 (3)	−0.009 (2)
C24a	0.045 (3)	0.049 (3)	0.078 (4)	−0.006 (2)	0.003 (3)	−0.004 (3)
C23a	0.038 (3)	0.053 (3)	0.075 (4)	−0.004 (2)	0.018 (2)	−0.017 (3)
C22a	0.051 (3)	0.042 (3)	0.065 (3)	−0.008 (3)	0.034 (3)	−0.017 (2)
Cl1	0.1185 (9)	0.0707 (6)	0.0750 (6)	0.0298 (6)	0.0276 (6)	0.0115 (5)

Geometric parameters (Å, º)

Fe1—N4	2.2403 (10)	C10—C11	1.389 (2)
Fe1—N3	2.1925 (10)	C3—H1	1.1030
Fe1—N5	2.2021 (10)	C3—C4	1.382 (2)
Fe1—N6	2.2007 (10)	C11—H15	1.1030
Fe1—N1	2.1119 (12)	C15—H7	1.1030
Fe1—N2	2.0536 (12)	C15—C16	1.3868 (19)
S2—C2	1.6217 (13)	C6—H4	1.1030
S1—C1	1.6085 (17)	C6—C5	1.385 (2)
N4—C14	1.4730 (15)	C17—H9	1.1030
N4—C8	1.4796 (15)	C17—C16	1.388 (2)
N4—C20	1.4772 (14)	C16—H8	1.1030
N3—C7	1.3377 (15)	Cl1a—C21a	1.685 (3)
N3—C3	1.3422 (16)	C4—H2	1.1030
N5—C13	1.3440 (15)	C4—C5	1.387 (2)
N5—C9	1.3421 (16)	C5—H3	1.1030
N6—C19	1.3406 (15)	C22—H19	1.1030
N6—C15	1.3382 (16)	C22—C21	1.3900
N1—C1	1.1601 (18)	C22—C23	1.3900
N2—C2	1.1663 (17)	C21—C26	1.3900
C7—C8	1.5096 (16)	C21—Cl1	1.698 (2)
C7—C6	1.3917 (16)	C26—H27	1.1030
C19—C18	1.3919 (16)	C26—C25	1.3900
C19—C20	1.5037 (17)	C25—H25	1.1030
C13—C12	1.3907 (17)	C25—C24	1.3900
C13—C14	1.5057 (16)	C24—H23	1.1030
C12—H16	1.1030	C24—C23	1.3900
C12—C11	1.3880 (19)	C23—H21	1.1030
C14—H18	1.1110	C21a—C26a	1.3900
C14—H17	1.1110	C21a—C22a	1.3900
C18—H10	1.1030	C26a—H28	1.1030
C18—C17	1.3869 (19)	C26a—C25a	1.3900
C9—H13	1.1030	C25a—H26	1.1030
C9—C10	1.3886 (18)	C25a—C24a	1.3900
C8—H5	1.1110	C24a—H24	1.1030
C8—H6	1.1110	C24a—C23a	1.3900
C20—H11	1.1110	C23a—H22	1.1030
C20—H12	1.1110	C23a—C22a	1.3900
C10—H14	1.1030	C22a—H20	1.1030
N3—Fe1—N4	78.20 (4)	H12—C20—H11	108.0
N5—Fe1—N4	75.87 (4)	H14—C10—C9	120.62 (8)
N5—Fe1—N3	89.49 (4)	C11—C10—C9	118.77 (12)
N6—Fe1—N4	75.65 (4)	C11—C10—H14	120.62 (8)
N6—Fe1—N3	83.92 (4)	N1—C1—S1	179.21 (14)
N6—Fe1—N5	151.50 (4)	N2—C2—S2	179.27 (13)
N1—Fe1—N4	91.71 (4)	H1—C3—N3	118.55 (8)
N1—Fe1—N3	169.21 (4)	C4—C3—N3	122.90 (14)
N1—Fe1—N5	91.76 (4)	C4—C3—H1	118.55 (9)
N1—Fe1—N6	89.92 (4)	C10—C11—C12	118.78 (12)
N2—Fe1—N4	172.13 (4)	H15—C11—C12	120.61 (8)
N2—Fe1—N3	94.56 (5)	H15—C11—C10	120.61 (8)
N2—Fe1—N5	101.24 (4)	H7—C15—N6	118.64 (7)
N2—Fe1—N6	106.89 (5)	C16—C15—N6	122.72 (13)
N2—Fe1—N1	95.71 (5)	C16—C15—H7	118.64 (8)
C14—N4—Fe1	105.93 (7)	H4—C6—C7	120.51 (8)
C8—N4—Fe1	111.08 (7)	C5—C6—C7	118.98 (13)
C8—N4—C14	111.37 (9)	C5—C6—H4	120.51 (9)
C20—N4—Fe1	105.78 (7)	H9—C17—C18	120.41 (8)
C20—N4—C14	110.43 (9)	C16—C17—C18	119.19 (12)
C20—N4—C8	111.94 (10)	C16—C17—H9	120.41 (8)
C7—N3—Fe1	116.15 (8)	C17—C16—C15	118.46 (12)
C3—N3—Fe1	124.97 (9)	H8—C16—C15	120.77 (8)
C3—N3—C7	118.71 (11)	H8—C16—C17	120.77 (8)
C13—N5—Fe1	114.73 (8)	H2—C4—C3	120.85 (9)
C9—N5—Fe1	126.73 (8)	C5—C4—C3	118.31 (13)
C9—N5—C13	118.53 (11)	C5—C4—H2	120.85 (8)
C19—N6—Fe1	115.07 (8)	C4—C5—C6	119.20 (13)
C15—N6—Fe1	126.25 (9)	H3—C5—C6	120.40 (9)
C15—N6—C19	118.68 (11)	H3—C5—C4	120.40 (8)
C1—N1—Fe1	170.43 (12)	C21—C22—H19	120.0
C2—N2—Fe1	176.86 (12)	C23—C22—H19	120.0
C8—C7—N3	118.49 (10)	C23—C22—C21	120.0
C6—C7—N3	121.90 (12)	C26—C21—C22	120.0
C6—C7—C8	119.57 (11)	Cl1—C21—C22	118.1 (2)
C18—C19—N6	122.25 (11)	Cl1—C21—C26	121.8 (2)
C20—C19—N6	115.93 (10)	H27—C26—C21	120.00 (10)
C20—C19—C18	121.74 (11)	C25—C26—C21	120.0
C12—C13—N5	122.16 (11)	C25—C26—H27	120.00 (10)
C14—C13—N5	116.10 (10)	H25—C25—C26	120.00 (10)
C14—C13—C12	121.68 (11)	C24—C25—C26	120.0
H16—C12—C13	120.45 (8)	C24—C25—H25	120.00 (10)
C11—C12—C13	119.11 (12)	H23—C24—C25	120.00 (10)
C11—C12—H16	120.45 (8)	C23—C24—C25	120.0
C13—C14—N4	111.08 (9)	C23—C24—H23	120.00 (10)
H18—C14—N4	109.42 (6)	C24—C23—C22	120.0
H18—C14—C13	109.42 (7)	H21—C23—C22	120.00 (10)
H17—C14—N4	109.42 (6)	H21—C23—C24	120.00 (10)
H17—C14—C13	109.42 (7)	C26a—C21a—Cl1a	121.6
H17—C14—H18	108.0	C22a—C21a—Cl1a	118.4
H10—C18—C19	120.68 (7)	C22a—C21a—C26a	120.0
C17—C18—C19	118.64 (12)	H28—C26a—C21a	120.00 (16)
C17—C18—H10	120.68 (8)	C25a—C26a—C21a	120.0
H13—C9—N5	118.68 (7)	C25a—C26a—H28	120.00 (16)
C10—C9—N5	122.65 (12)	H26—C25a—C26a	120.00 (16)
C10—C9—H13	118.68 (8)	C24a—C25a—C26a	120.0
C7—C8—N4	115.44 (10)	C24a—C25a—H26	120.00 (16)
H5—C8—N4	108.42 (6)	H24—C24a—C25a	120.00 (16)
H5—C8—C7	108.42 (6)	C23a—C24a—C25a	120.0
H6—C8—N4	108.42 (6)	C23a—C24a—H24	120.00 (16)
H6—C8—C7	108.42 (7)	H22—C23a—C24a	120.00 (16)
H6—C8—H5	107.5	C22a—C23a—C24a	120.0
C19—C20—N4	111.35 (9)	C22a—C23a—H22	120.00 (16)
H11—C20—N4	109.36 (6)	C23a—C22a—C21a	120.0
H11—C20—C19	109.36 (7)	H20—C22a—C21a	120.00 (16)
H12—C20—N4	109.36 (6)	H20—C22a—C23a	120.00 (16)
H12—C20—C19	109.36 (7)
Fe1—N4—C14—C13	−43.42 (7)	C13—N5—C9—C10	−0.53 (13)
Fe1—N4—C8—C7	−7.23 (8)	C13—C12—C11—C10	−0.20 (15)
Fe1—N4—C20—C19	43.14 (7)	C13—C14—N4—C8	77.46 (11)
Fe1—N3—C7—C8	−6.76 (9)	C13—C14—N4—C20	−157.51 (10)
Fe1—N3—C7—C6	175.63 (9)	C12—C13—N5—C9	0.10 (15)
Fe1—N3—C3—C4	−175.22 (11)	C12—C11—C10—C9	−0.20 (16)
Fe1—N5—C13—C12	179.32 (8)	C14—C13—N5—C9	177.35 (11)
Fe1—N5—C13—C14	−3.44 (9)	C14—C13—C12—C11	−176.83 (13)
Fe1—N5—C9—C10	−179.64 (10)	C18—C19—N6—C15	−1.19 (14)
Fe1—N6—C19—C18	178.43 (8)	C18—C17—C16—C15	−1.15 (17)
Fe1—N6—C19—C20	1.42 (9)	C8—C7—N3—C3	177.80 (11)
Fe1—N6—C15—C16	−177.37 (11)	C8—C7—C6—C5	−177.65 (13)
N4—C14—C13—N5	32.89 (12)	C20—C19—N6—C15	−178.20 (11)
N4—C14—C13—C12	−149.85 (10)	C20—C19—C18—C17	175.90 (13)
N4—C8—C7—N3	9.57 (13)	C3—N3—C7—C6	0.19 (14)
N4—C8—C7—C6	−172.77 (11)	C3—C4—C5—C6	−0.00 (17)
N4—C20—C19—N6	−31.33 (12)	Cl1a—C21a—C26a—C25a	178.92 (12)
N4—C20—C19—C18	151.64 (10)	Cl1a—C21a—C22a—C23a	−178.96 (12)
N3—C7—C6—C5	−0.07 (14)	C22—C21—C26—C25	0.0 (3)
N3—C3—C4—C5	0.13 (17)	C22—C23—C24—C25	0.0 (3)
N5—C13—C12—C11	0.26 (14)	C21—C22—C23—C24	0.00 (19)
N5—C9—C10—C11	0.59 (15)	C21—C26—C25—C24	−0.0 (3)
N6—C19—C18—C17	−0.94 (14)	C26—C21—C22—C23	−0.0 (3)
N6—C15—C16—C17	−1.03 (16)	C26—C25—C24—C23	−0.00 (19)
C7—N3—C3—C4	−0.22 (14)	C25—C26—C21—Cl1	−176.06 (9)
C7—C8—N4—C14	−125.05 (11)	C23—C22—C21—Cl1	176.21 (9)
C7—C8—N4—C20	110.77 (11)	C21a—C26a—C25a—C24a	−0.0 (4)
C7—C6—C5—C4	−0.02 (16)	C21a—C22a—C23a—C24a	0.0 (3)
C19—N6—C15—C16	2.20 (13)	C26a—C21a—C22a—C23a	0.0 (3)
C19—C18—C17—C16	2.08 (15)	C26a—C25a—C24a—C23a	0.0 (3)
C19—C20—N4—C14	157.32 (10)	C25a—C26a—C21a—C22a	−0.0 (4)
C19—C20—N4—C8	−77.98 (11)	C25a—C24a—C23a—C22a	−0.0 (3)

Bis(thiocyanato-κN)[tris(pyridin-2-ylmethyl)amine-κ⁴N,N',N'',N''']iron(II) chlorobenzene monosolvate (cl_190K)

Crystal data

[Fe(NCS)2(C18H18N4)]·C6H5Cl	F(000) = 1187.598
Mr = 574.94	Dx = 1.431 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
a = 15.2759 (2) Å	Cell parameters from 65948 reflections
b = 12.0449 (1) Å	θ = 2.1–32.1°
c = 15.4697 (2) Å	µ = 0.85 mm^−1
β = 110.312 (2)°	T = 190 K
V = 2669.38 (6) Å^3	Block, yellow
Z = 4	0.34 × 0.21 × 0.17 mm

Data collection

Rigaku XtaLAB Synergy-R diffractometer with a HyPix-Arc 100 detector	6617 independent reflections
Radiation source: micro-focus sealed X-ray tube, Mova (Mo) X-ray Source	6189 reflections with I ≥ 2σ(I)
Mirror monochromator	Rint = 0.012
Detector resolution: 10.0000 pixels mm^-1	θmax = 28.3°, θmin = 2.2°
ω scans	h = −20→20
Absorption correction: gaussian (CrysAlis PRO; Rigaku OD, 2025)	k = −16→16
Tmin = 0.535, Tmax = 1.000	l = −20→20
78961 measured reflections

Refinement

Refinement on F^2	56 constraints
Least-squares matrix: full	Primary atom site location: dual
R[F^2 > 2σ(F^2)] = 0.027	H-atom parameters constrained
wR(F^2) = 0.064	w = 1/[σ^2(Fo^2) + (0.0248P)^2 + 1.0037P] where P = (Fo^2 + 2Fc^2)/3
S = 1.04	(Δ/σ)max = −0.0001
6617 reflections	Δρmax = 0.70 e Å^−3
375 parameters	Δρmin = −0.57 e Å^−3
2 restraints

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Fe1	0.348425 (11)	0.323116 (13)	0.198558 (11)	0.02818 (5)
S2	0.53236 (2)	0.00090 (3)	0.33812 (3)	0.04428 (8)
S1	0.23968 (9)	0.33030 (10)	0.45870 (7)	0.08252 (19)
N4	0.26184 (6)	0.46485 (7)	0.11998 (6)	0.02739 (18)
N3	0.39385 (7)	0.33455 (8)	0.07904 (6)	0.03059 (19)
N6	0.43797 (7)	0.47037 (8)	0.24666 (6)	0.03044 (19)
N5	0.21773 (7)	0.24425 (8)	0.11027 (6)	0.02977 (19)
Cl1	0.40134 (11)	0.00670 (10)	−0.09983 (8)	0.0993 (5)	0.5501 (19)
N1	0.29647 (8)	0.34354 (9)	0.30754 (8)	0.0413 (2)
N2	0.42883 (8)	0.18649 (10)	0.25369 (8)	0.0460 (3)
C7	0.35580 (7)	0.41633 (10)	0.01923 (7)	0.0297 (2)
C19	0.39294 (8)	0.56792 (9)	0.22930 (7)	0.0295 (2)
C13	0.14606 (8)	0.31464 (9)	0.07396 (8)	0.0305 (2)
C12	0.05899 (8)	0.27886 (11)	0.01577 (9)	0.0380 (3)
C14	0.16393 (8)	0.43413 (10)	0.10335 (9)	0.0335 (2)
C8	0.27831 (8)	0.48402 (10)	0.03241 (8)	0.0346 (2)
C20	0.28879 (8)	0.56190 (10)	0.18212 (9)	0.0345 (2)
C9	0.20423 (9)	0.13599 (10)	0.08936 (8)	0.0347 (2)
C18	0.43878 (9)	0.66857 (10)	0.25711 (9)	0.0370 (3)
C3	0.46076 (9)	0.27164 (12)	0.06593 (9)	0.0405 (3)
C1	0.27286 (10)	0.33850 (11)	0.37104 (9)	0.0400 (3)
C2	0.47199 (8)	0.10854 (10)	0.28845 (8)	0.0343 (2)
C10	0.11918 (10)	0.09390 (11)	0.03225 (9)	0.0419 (3)
C15	0.53039 (9)	0.47032 (11)	0.29075 (8)	0.0382 (3)
C11	0.04522 (10)	0.16670 (11)	−0.00527 (9)	0.0431 (3)
C17	0.53403 (10)	0.66747 (11)	0.30550 (10)	0.0437 (3)
C6	0.38348 (9)	0.43737 (12)	−0.05593 (9)	0.0418 (3)
C16	0.58112 (9)	0.56679 (12)	0.32203 (9)	0.0448 (3)
C4	0.49185 (10)	0.28748 (14)	−0.00714 (10)	0.0499 (3)
C5	0.45230 (10)	0.37206 (15)	−0.06904 (10)	0.0511 (4)
C26	0.3033 (2)	0.1354 (3)	−0.2441 (2)	0.0629 (15)	0.5501 (19)
C24	0.19164 (19)	0.2704 (3)	−0.2328 (3)	0.0649 (15)	0.5501 (19)
C21	0.3194 (2)	0.1028 (3)	−0.1537 (3)	0.0577 (11)	0.5501 (19)
C23	0.20772 (19)	0.2378 (3)	−0.1424 (2)	0.0660 (14)	0.5501 (19)
C25	0.2394 (2)	0.2192 (3)	−0.2837 (2)	0.0606 (9)	0.5501 (19)
C22	0.2716 (2)	0.1540 (3)	−0.10287 (18)	0.0600 (9)	0.5501 (19)
C22a	0.2388 (3)	0.2124 (3)	−0.1375 (2)	0.0513 (11)	0.4499 (19)
Cl1a	0.34280 (11)	0.03728 (10)	−0.06108 (9)	0.0877 (6)	0.4499 (19)
C21a	0.2937 (3)	0.1261 (2)	−0.1497 (2)	0.0408 (10)	0.4499 (19)
C26a	0.3064 (3)	0.1130 (3)	−0.2339 (3)	0.0508 (14)	0.4499 (19)
C23a	0.1966 (3)	0.2857 (3)	−0.2093 (3)	0.0573 (14)	0.4499 (19)
C25a	0.2642 (3)	0.1863 (3)	−0.3057 (2)	0.0600 (11)	0.4499 (19)
C24a	0.2093 (2)	0.2726 (3)	−0.2934 (2)	0.0622 (11)	0.4499 (19)
H1	0.49223 (9)	0.20454 (12)	0.11551 (9)	0.0486 (3)*
H2	0.54681 (10)	0.23404 (14)	−0.01592 (10)	0.0599 (4)*
H3	0.47542 (10)	0.38718 (15)	−0.12810 (10)	0.0613 (4)*
H4	0.35100 (9)	0.50516 (12)	−0.10438 (9)	0.0501 (3)*
H7	0.56779 (9)	0.39028 (11)	0.30274 (8)	0.0459 (3)*
H8	0.65713 (9)	0.56354 (12)	0.35917 (9)	0.0538 (4)*
H9	0.57193 (10)	0.74566 (11)	0.33056 (10)	0.0524 (4)*
H10	0.40009 (9)	0.74766 (10)	0.24098 (9)	0.0444 (3)*
H13	0.26306 (9)	0.07811 (10)	0.11873 (8)	0.0416 (3)*
H14	0.11057 (10)	0.00429 (11)	0.01697 (9)	0.0503 (3)*
H15	−0.02324 (10)	0.13601 (11)	−0.05095 (9)	0.0517 (4)*
H16	0.00165 (8)	0.33877 (11)	−0.01327 (9)	0.0456 (3)*
H18	0.14793 (8)	0.44727 (10)	0.16739 (9)	0.0403 (3)*
H17	0.11701 (8)	0.48850 (10)	0.04882 (9)	0.0403 (3)*
H5	0.21263 (8)	0.46588 (10)	−0.02558 (8)	0.0415 (3)*
H6	0.29444 (8)	0.57338 (10)	0.02826 (8)	0.0415 (3)*
H11	0.26379 (8)	0.63905 (10)	0.14172 (9)	0.0414 (3)*
H12	0.25481 (8)	0.55605 (10)	0.23486 (9)	0.0414 (3)*
H19	0.2844 (2)	0.1281 (3)	−0.03114 (18)	0.0720 (11)*	0.5501 (19)
H21	0.16978 (19)	0.2785 (3)	−0.1021 (2)	0.0792 (17)*	0.5501 (19)
H23	0.14094 (19)	0.3370 (3)	−0.2642 (3)	0.0779 (18)*	0.5501 (19)
H25	0.2267 (2)	0.2451 (3)	−0.3554 (2)	0.0728 (11)*	0.5501 (19)
H27	0.3413 (2)	0.0947 (3)	−0.2845 (2)	0.0755 (18)*	0.5501 (19)
H20	0.2287 (3)	0.2228 (3)	−0.0707 (2)	0.0615 (13)*	0.4499 (19)
H22	0.1530 (3)	0.3542 (3)	−0.1996 (3)	0.0688 (17)*	0.4499 (19)
H24	0.1758 (2)	0.3307 (3)	−0.3504 (2)	0.0747 (14)*	0.4499 (19)
H26	0.2743 (3)	0.1759 (3)	−0.3725 (2)	0.0721 (13)*	0.4499 (19)
H28	0.3500 (3)	0.0445 (3)	−0.2436 (3)	0.0610 (17)*	0.4499 (19)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Fe1	0.03008 (9)	0.02696 (8)	0.02648 (8)	0.00061 (6)	0.00856 (6)	−0.00093 (6)
S2	0.03772 (16)	0.04049 (17)	0.0589 (2)	0.01068 (13)	0.02218 (15)	0.01134 (15)
S1	0.1172 (4)	0.0972 (4)	0.0524 (2)	−0.0628 (3)	0.0538 (3)	−0.0339 (2)
N4	0.0269 (4)	0.0247 (4)	0.0302 (4)	0.0028 (3)	0.0094 (4)	−0.0016 (3)
N3	0.0290 (4)	0.0345 (5)	0.0283 (4)	0.0037 (4)	0.0100 (4)	−0.0016 (4)
N6	0.0316 (5)	0.0285 (5)	0.0283 (4)	−0.0000 (4)	0.0068 (4)	0.0004 (4)
N5	0.0320 (5)	0.0276 (5)	0.0277 (4)	0.0003 (4)	0.0079 (4)	−0.0004 (4)
Cl1	0.1329 (11)	0.0732 (7)	0.0824 (7)	0.0296 (7)	0.0255 (7)	0.0116 (5)
N1	0.0522 (6)	0.0393 (6)	0.0367 (5)	−0.0076 (5)	0.0210 (5)	−0.0037 (4)
N2	0.0470 (6)	0.0421 (6)	0.0447 (6)	0.0100 (5)	0.0105 (5)	0.0086 (5)
C7	0.0294 (5)	0.0341 (6)	0.0255 (5)	−0.0026 (4)	0.0094 (4)	−0.0024 (4)
C19	0.0327 (5)	0.0267 (5)	0.0282 (5)	−0.0010 (4)	0.0096 (4)	−0.0029 (4)
C13	0.0286 (5)	0.0297 (5)	0.0316 (5)	−0.0010 (4)	0.0084 (4)	0.0006 (4)
C12	0.0303 (6)	0.0381 (6)	0.0405 (6)	−0.0047 (5)	0.0057 (5)	0.0031 (5)
C14	0.0273 (5)	0.0304 (6)	0.0421 (6)	0.0028 (4)	0.0109 (5)	−0.0030 (5)
C8	0.0373 (6)	0.0346 (6)	0.0316 (5)	0.0072 (5)	0.0116 (5)	0.0053 (5)
C20	0.0331 (6)	0.0282 (5)	0.0408 (6)	0.0028 (4)	0.0111 (5)	−0.0077 (5)
C9	0.0437 (6)	0.0273 (5)	0.0305 (5)	−0.0009 (5)	0.0096 (5)	0.0016 (4)
C18	0.0410 (7)	0.0295 (6)	0.0390 (6)	−0.0045 (5)	0.0119 (5)	−0.0065 (5)
C3	0.0343 (6)	0.0469 (7)	0.0413 (6)	0.0085 (5)	0.0145 (5)	−0.0050 (5)
C1	0.0492 (7)	0.0410 (7)	0.0322 (6)	−0.0160 (5)	0.0172 (5)	−0.0079 (5)
C2	0.0315 (5)	0.0349 (6)	0.0366 (6)	0.0045 (5)	0.0120 (5)	0.0050 (5)
C10	0.0520 (8)	0.0310 (6)	0.0381 (6)	−0.0102 (5)	0.0099 (6)	−0.0011 (5)
C15	0.0333 (6)	0.0385 (6)	0.0358 (6)	0.0019 (5)	0.0030 (5)	0.0028 (5)
C11	0.0407 (7)	0.0402 (7)	0.0410 (7)	−0.0127 (5)	0.0050 (5)	0.0003 (5)
C17	0.0421 (7)	0.0403 (7)	0.0447 (7)	−0.0120 (6)	0.0100 (6)	−0.0084 (5)
C6	0.0434 (7)	0.0527 (8)	0.0326 (6)	−0.0042 (6)	0.0174 (5)	0.0021 (5)
C16	0.0348 (6)	0.0493 (8)	0.0420 (7)	−0.0066 (6)	0.0026 (5)	−0.0020 (6)
C4	0.0396 (7)	0.0660 (9)	0.0507 (8)	0.0053 (6)	0.0240 (6)	−0.0127 (7)
C5	0.0481 (7)	0.0726 (10)	0.0419 (7)	−0.0042 (7)	0.0274 (6)	−0.0064 (7)
C26	0.068 (3)	0.068 (2)	0.065 (3)	0.014 (2)	0.038 (2)	−0.001 (2)
C24	0.039 (2)	0.057 (2)	0.102 (4)	−0.0064 (16)	0.028 (2)	−0.030 (2)
C21	0.070 (3)	0.054 (2)	0.062 (2)	−0.0038 (17)	0.0385 (19)	−0.0147 (16)
C23	0.0401 (19)	0.081 (3)	0.085 (3)	−0.0173 (19)	0.0321 (18)	−0.046 (3)
C25	0.055 (2)	0.066 (3)	0.069 (2)	0.0056 (17)	0.0312 (18)	−0.000 (2)
C22	0.0584 (19)	0.075 (2)	0.058 (2)	−0.0245 (18)	0.0349 (17)	−0.0293 (19)
C22a	0.055 (3)	0.047 (2)	0.063 (3)	−0.012 (2)	0.035 (2)	−0.018 (2)
Cl1a	0.1131 (11)	0.0586 (7)	0.0766 (8)	−0.0172 (7)	0.0141 (7)	0.0167 (6)
C21a	0.052 (2)	0.0326 (17)	0.044 (2)	−0.0133 (16)	0.0247 (17)	−0.0100 (15)
C26a	0.069 (4)	0.044 (2)	0.057 (3)	−0.0065 (19)	0.045 (3)	−0.0121 (18)
C23a	0.041 (2)	0.051 (3)	0.080 (3)	−0.006 (2)	0.021 (2)	−0.017 (3)
C25a	0.077 (3)	0.057 (3)	0.055 (2)	−0.012 (2)	0.035 (2)	−0.0078 (19)
C24a	0.046 (2)	0.052 (2)	0.076 (3)	−0.0061 (17)	0.004 (2)	−0.001 (2)

Geometric parameters (Å, º)

Fe1—N4	2.2417 (9)	C3—C4	1.3829 (19)
Fe1—N3	2.1930 (10)	C3—H1	1.1030
Fe1—N6	2.2054 (10)	C10—C11	1.388 (2)
Fe1—N5	2.2047 (10)	C10—H14	1.1030
Fe1—N1	2.1123 (11)	C15—C16	1.3873 (18)
Fe1—N2	2.0535 (11)	C15—H7	1.1030
S2—C2	1.6216 (12)	C11—H15	1.1030
S1—C1	1.6072 (16)	C17—C16	1.388 (2)
N4—C14	1.4742 (14)	C17—H9	1.1030
N4—C8	1.4793 (14)	C6—C5	1.383 (2)
N4—C20	1.4782 (14)	C6—H4	1.1030
N3—C7	1.3382 (15)	C16—H8	1.1030
N3—C3	1.3432 (15)	C4—C5	1.385 (2)
N6—C19	1.3407 (14)	C4—H2	1.1030
N6—C15	1.3379 (15)	C5—H3	1.1030
N5—C13	1.3439 (14)	C26—C21	1.3900
N5—C9	1.3421 (15)	C26—C25	1.3900
Cl1—C21	1.696 (3)	C26—H27	1.1030
N1—C1	1.1596 (17)	C24—C23	1.3900
N2—C2	1.1659 (16)	C24—C25	1.3900
C7—C8	1.5082 (16)	C24—H23	1.1030
C7—C6	1.3916 (16)	C21—C22	1.3900
C19—C20	1.5043 (16)	C23—C22	1.3900
C19—C18	1.3914 (16)	C23—H21	1.1030
C13—C12	1.3906 (16)	C25—H25	1.1030
C13—C14	1.5055 (16)	C22—H19	1.1030
C12—C11	1.3883 (18)	C22a—C21a	1.3900
C12—H16	1.1030	C22a—C23a	1.3900
C14—H18	1.1110	C22a—H20	1.1030
C14—H17	1.1110	Cl1a—C21a	1.695 (3)
C8—H5	1.1110	C21a—C26a	1.3900
C8—H6	1.1110	C26a—C25a	1.3900
C20—H11	1.1110	C26a—H28	1.1030
C20—H12	1.1110	C23a—C24a	1.3900
C9—C10	1.3887 (17)	C23a—H22	1.1030
C9—H13	1.1030	C25a—C24a	1.3900
C18—C17	1.3862 (18)	C25a—H26	1.1030
C18—H10	1.1030	C24a—H24	1.1030
N3—Fe1—N4	78.16 (3)	H10—C18—C17	120.66 (8)
N6—Fe1—N4	75.56 (3)	C4—C3—N3	122.75 (13)
N6—Fe1—N3	83.87 (4)	H1—C3—N3	118.62 (7)
N5—Fe1—N4	75.83 (3)	H1—C3—C4	118.62 (9)
N5—Fe1—N3	89.33 (3)	N1—C1—S1	179.42 (12)
N5—Fe1—N6	151.37 (4)	N2—C2—S2	179.24 (12)
N1—Fe1—N4	91.70 (4)	C11—C10—C9	118.77 (12)
N1—Fe1—N3	169.14 (4)	H14—C10—C9	120.62 (8)
N1—Fe1—N6	89.88 (4)	H14—C10—C11	120.62 (7)
N1—Fe1—N5	91.96 (4)	C16—C15—N6	122.70 (12)
N2—Fe1—N4	172.21 (4)	H7—C15—N6	118.65 (7)
N2—Fe1—N3	94.69 (4)	H7—C15—C16	118.65 (8)
N2—Fe1—N6	107.03 (4)	C10—C11—C12	118.78 (12)
N2—Fe1—N5	101.22 (4)	H15—C11—C12	120.61 (8)
N2—Fe1—N1	95.63 (5)	H15—C11—C10	120.61 (7)
C14—N4—Fe1	105.98 (7)	C16—C17—C18	119.19 (12)
C8—N4—Fe1	111.07 (6)	H9—C17—C18	120.41 (8)
C8—N4—C14	111.36 (9)	H9—C17—C16	120.41 (8)
C20—N4—Fe1	105.71 (7)	C5—C6—C7	119.07 (13)
C20—N4—C14	110.40 (9)	H4—C6—C7	120.47 (8)
C20—N4—C8	112.00 (9)	H4—C6—C5	120.47 (9)
C7—N3—Fe1	116.14 (7)	C17—C16—C15	118.46 (12)
C3—N3—Fe1	124.89 (9)	H8—C16—C15	120.77 (8)
C3—N3—C7	118.78 (11)	H8—C16—C17	120.77 (8)
C19—N6—Fe1	114.98 (7)	C5—C4—C3	118.38 (13)
C15—N6—Fe1	126.35 (8)	H2—C4—C3	120.81 (9)
C15—N6—C19	118.67 (10)	H2—C4—C5	120.81 (8)
C13—N5—Fe1	114.72 (7)	C4—C5—C6	119.23 (13)
C9—N5—Fe1	126.75 (8)	H3—C5—C6	120.38 (9)
C9—N5—C13	118.52 (10)	H3—C5—C4	120.38 (8)
C1—N1—Fe1	169.59 (11)	C25—C26—C21	120.0
C2—N2—Fe1	176.28 (11)	H27—C26—C21	120.00 (12)
C8—C7—N3	118.51 (10)	H27—C26—C25	120.00 (12)
C6—C7—N3	121.78 (11)	C25—C24—C23	120.0
C6—C7—C8	119.66 (11)	H23—C24—C23	120.00 (12)
C20—C19—N6	115.95 (10)	H23—C24—C25	120.00 (12)
C18—C19—N6	122.24 (10)	C26—C21—Cl1	122.0 (2)
C18—C19—C20	121.74 (10)	C22—C21—Cl1	117.9 (2)
C12—C13—N5	122.16 (11)	C22—C21—C26	120.0
C14—C13—N5	116.16 (10)	C22—C23—C24	120.0
C14—C13—C12	121.62 (11)	H21—C23—C24	120.00 (12)
C11—C12—C13	119.11 (12)	H21—C23—C22	120.00 (12)
H16—C12—C13	120.45 (7)	C24—C25—C26	120.0
H16—C12—C11	120.45 (8)	H25—C25—C26	120.00 (12)
C13—C14—N4	111.05 (9)	H25—C25—C24	120.00 (12)
H18—C14—N4	109.43 (6)	C23—C22—C21	120.0
H18—C14—C13	109.43 (6)	H19—C22—C21	120.0
H17—C14—N4	109.43 (6)	H19—C22—C23	120.0
H17—C14—C13	109.43 (6)	C23a—C22a—C21a	120.0
H17—C14—H18	108.0	H20—C22a—C21a	120.0
C7—C8—N4	115.49 (9)	H20—C22a—C23a	120.0
H5—C8—N4	108.41 (6)	Cl1a—C21a—C22a	118.7 (3)
H5—C8—C7	108.41 (6)	C26a—C21a—C22a	120.0
H6—C8—N4	108.41 (6)	C26a—C21a—Cl1a	121.3 (3)
H6—C8—C7	108.41 (6)	C25a—C26a—C21a	120.0
H6—C8—H5	107.5	H28—C26a—C21a	120.00 (14)
C19—C20—N4	111.26 (9)	H28—C26a—C25a	120.00 (14)
H11—C20—N4	109.38 (6)	C24a—C23a—C22a	120.0
H11—C20—C19	109.38 (6)	H22—C23a—C22a	120.00 (14)
H12—C20—N4	109.38 (6)	H22—C23a—C24a	120.00 (14)
H12—C20—C19	109.38 (6)	C24a—C25a—C26a	120.0
H12—C20—H11	108.0	H26—C25a—C26a	120.00 (14)
C10—C9—N5	122.65 (12)	H26—C25a—C24a	120.00 (14)
H13—C9—N5	118.67 (7)	C25a—C24a—C23a	120.0
H13—C9—C10	118.67 (8)	H24—C24a—C23a	120.00 (14)
C17—C18—C19	118.68 (12)	H24—C24a—C25a	120.00 (14)
H10—C18—C19	120.66 (7)
Fe1—N4—C14—C13	−43.37 (7)	C19—C20—N4—C8	−77.54 (11)
Fe1—N4—C8—C7	−6.97 (7)	C19—C18—C17—C16	2.10 (14)
Fe1—N4—C20—C19	43.56 (7)	C13—N5—C9—C10	−0.37 (12)
Fe1—N3—C7—C8	−6.93 (9)	C13—C12—C11—C10	−0.31 (14)
Fe1—N3—C7—C6	175.45 (8)	C13—C14—N4—C8	77.53 (11)
Fe1—N3—C3—C4	−175.04 (11)	C13—C14—N4—C20	−157.39 (10)
Fe1—N6—C19—C20	1.42 (8)	C12—C13—N5—C9	−0.03 (14)
Fe1—N6—C19—C18	178.37 (8)	C12—C11—C10—C9	−0.05 (15)
Fe1—N6—C15—C16	−177.34 (10)	C14—C13—N5—C9	177.21 (10)
Fe1—N5—C13—C12	179.17 (8)	C14—C13—C12—C11	−176.73 (12)
Fe1—N5—C13—C14	−3.59 (8)	C8—C7—N3—C3	177.85 (11)
Fe1—N5—C9—C10	−179.46 (10)	C8—C7—C6—C5	−177.70 (12)
N4—C14—C13—N5	32.94 (11)	C20—C19—N6—C15	−178.21 (10)
N4—C14—C13—C12	−149.81 (10)	C20—C19—C18—C17	175.88 (12)
N4—C8—C7—N3	9.50 (12)	C18—C19—N6—C15	−1.25 (14)
N4—C8—C7—C6	−172.83 (10)	C18—C17—C16—C15	−1.19 (16)
N4—C20—C19—N6	−31.61 (11)	C3—N3—C7—C6	0.23 (13)
N4—C20—C19—C18	151.42 (10)	C3—C4—C5—C6	−0.06 (17)
N3—C7—C6—C5	−0.11 (14)	C26—C21—C22—C23	0.0 (3)
N3—C3—C4—C5	0.19 (16)	C26—C25—C24—C23	−0.0 (2)
N6—C19—C18—C17	−0.90 (13)	C24—C23—C22—C21	−0.0 (3)
N6—C15—C16—C17	−1.02 (15)	C24—C25—C26—C21	−0.0 (2)
N5—C13—C12—C11	0.36 (14)	C25—C26—C21—C22	0.0 (3)
N5—C9—C10—C11	0.41 (14)	C25—C24—C23—C22	0.0 (3)
Cl1—C21—C26—C25	−176.10 (10)	C22a—C21a—C26a—C25a	0.0 (3)
Cl1—C21—C22—C23	176.26 (10)	C22a—C23a—C24a—C25a	−0.0 (4)
C7—N3—C3—C4	−0.28 (13)	Cl1a—C21a—C22a—C23a	−179.15 (10)
C7—C8—N4—C14	−124.84 (10)	Cl1a—C21a—C26a—C25a	179.13 (10)
C7—C8—N4—C20	110.98 (10)	C21a—C22a—C23a—C24a	0.0 (3)
C7—C6—C5—C4	0.02 (15)	C21a—C26a—C25a—C24a	0.0 (4)
C19—N6—C15—C16	2.24 (13)	C26a—C21a—C22a—C23a	−0.0 (3)
C19—C20—N4—C14	157.75 (10)	C26a—C25a—C24a—C23a	−0.0 (3)

Bis(thiocyanato-κN)[tris(pyridin-2-ylmethyl)amine-κ⁴N,N',N'',N''']iron(II) chlorobenzene monosolvate (cl_210K)

Crystal data

[Fe(NCS)2(C18H18N4)]·C6H5Cl	F(000) = 1187.598
Mr = 574.94	Dx = 1.422 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
a = 15.2919 (2) Å	Cell parameters from 65480 reflections
b = 12.0800 (1) Å	θ = 2.1–32.0°
c = 15.4930 (2) Å	µ = 0.84 mm^−1
β = 110.248 (2)°	T = 210 K
V = 2685.10 (6) Å^3	Block, yellow
Z = 4	0.34 × 0.21 × 0.17 mm

Data collection

Rigaku XtaLAB Synergy-R diffractometer with a HyPix-Arc 100 detector	6660 independent reflections
Radiation source: micro-focus sealed X-ray tube, Mova (Mo) X-ray Source	6186 reflections with I ≥ 2σ(I)
Mirror monochromator	Rint = 0.012
Detector resolution: 10.0000 pixels mm^-1	θmax = 28.3°, θmin = 2.2°
ω scans	h = −20→20
Absorption correction: gaussian (CrysAlis PRO; Rigaku OD, 2025)	k = −16→16
Tmin = 0.535, Tmax = 1.000	l = −20→20
78410 measured reflections

Refinement

Refinement on F^2	56 constraints
Least-squares matrix: full	Primary atom site location: dual
R[F^2 > 2σ(F^2)] = 0.026	H-atom parameters constrained
wR(F^2) = 0.066	w = 1/[σ^2(Fo^2) + (0.0287P)^2 + 0.7849P] where P = (Fo^2 + 2Fc^2)/3
S = 1.05	(Δ/σ)max = 0.001
6660 reflections	Δρmax = 0.78 e Å^−3
375 parameters	Δρmin = −0.67 e Å^−3
2 restraints

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Fe1	0.348634 (11)	0.321786 (13)	0.198671 (10)	0.03036 (5)
S2	0.53252 (2)	0.00118 (3)	0.33855 (3)	0.04835 (9)
S1	0.24231 (9)	0.32693 (10)	0.45983 (7)	0.0890 (2)
N4	0.26173 (6)	0.46312 (7)	0.12020 (6)	0.02990 (18)
N3	0.39394 (6)	0.33375 (8)	0.07901 (6)	0.03348 (19)
N5	0.43769 (6)	0.46947 (8)	0.24647 (6)	0.03314 (19)
N6	0.21800 (6)	0.24284 (8)	0.11035 (6)	0.03237 (19)
N1	0.29683 (8)	0.34171 (9)	0.30778 (8)	0.0447 (2)
Cl1a	0.34214 (11)	0.03685 (10)	−0.06085 (9)	0.0928 (6)	0.491 (2)
N2	0.42929 (9)	0.18584 (10)	0.25354 (8)	0.0499 (3)
C13	0.14640 (8)	0.31294 (9)	0.07411 (8)	0.0333 (2)
C7	0.35583 (7)	0.41530 (9)	0.01966 (7)	0.0324 (2)
C19	0.39230 (8)	0.56640 (9)	0.22907 (7)	0.0322 (2)
C9	0.20471 (9)	0.13492 (10)	0.08926 (8)	0.0375 (2)
C20	0.28838 (8)	0.55972 (9)	0.18226 (8)	0.0375 (2)
C12	0.05960 (8)	0.27728 (11)	0.01588 (9)	0.0417 (3)
C18	0.43765 (9)	0.66710 (10)	0.25656 (9)	0.0407 (3)
C8	0.27823 (8)	0.48245 (10)	0.03290 (8)	0.0379 (2)
C15	0.53001 (9)	0.47012 (11)	0.29037 (8)	0.0421 (3)
C14	0.16410 (7)	0.43211 (9)	0.10358 (9)	0.0366 (2)
C2	0.47235 (8)	0.10822 (10)	0.28855 (8)	0.0370 (2)
C11	0.04610 (10)	0.16536 (11)	−0.00515 (9)	0.0469 (3)
C1	0.27416 (10)	0.33592 (10)	0.37161 (9)	0.0428 (3)
C10	0.11996 (10)	0.09281 (11)	0.03223 (9)	0.0453 (3)
C17	0.53280 (10)	0.66668 (11)	0.30455 (10)	0.0481 (3)
C3	0.46092 (9)	0.27147 (12)	0.06577 (9)	0.0445 (3)
C6	0.38353 (9)	0.43686 (12)	−0.05539 (9)	0.0460 (3)
C16	0.58025 (9)	0.56655 (12)	0.32125 (9)	0.0494 (3)
C4	0.49198 (10)	0.28778 (14)	−0.00712 (11)	0.0553 (4)
C26a	0.3068 (3)	0.1122 (3)	−0.2330 (3)	0.0551 (13)	0.491 (2)
C5	0.45238 (10)	0.37207 (15)	−0.06863 (10)	0.0566 (4)
C23a	0.1968 (2)	0.2848 (2)	−0.2097 (3)	0.0618 (13)	0.491 (2)
C21a	0.2934 (2)	0.1257 (2)	−0.1494 (2)	0.0453 (10)	0.491 (2)
C22a	0.2383 (3)	0.2120 (3)	−0.1377 (2)	0.0571 (11)	0.491 (2)
C25a	0.2653 (3)	0.1851 (3)	−0.30496 (19)	0.0640 (10)	0.491 (2)
C24a	0.2103 (2)	0.2714 (2)	−0.2933 (2)	0.0659 (11)	0.491 (2)
H1	0.49219 (9)	0.20510 (12)	0.11467 (9)	0.0534 (3)*
H2	0.54652 (10)	0.23531 (14)	−0.01593 (11)	0.0664 (4)*
H3	0.47524 (10)	0.38731 (15)	−0.12706 (10)	0.0679 (4)*
H4	0.35134 (9)	0.50399 (12)	−0.10311 (9)	0.0553 (3)*
H7	0.56738 (9)	0.39128 (11)	0.30239 (8)	0.0505 (3)*
H8	0.65548 (9)	0.56380 (12)	0.35788 (9)	0.0592 (4)*
H9	0.57000 (10)	0.74421 (11)	0.32894 (10)	0.0578 (4)*
H10	0.39898 (9)	0.74498 (10)	0.24061 (9)	0.0488 (3)*
H13	0.26302 (9)	0.07785 (10)	0.11819 (8)	0.0450 (3)*
H14	0.11155 (10)	0.00428 (11)	0.01705 (9)	0.0543 (3)*
H15	−0.02156 (10)	0.13495 (11)	−0.05038 (9)	0.0563 (4)*
H16	0.00283 (8)	0.33640 (11)	−0.01291 (9)	0.0500 (3)*
H11	0.26322 (8)	0.63593 (9)	0.14242 (8)	0.0451 (3)*
H12	0.25492 (8)	0.55349 (9)	0.23460 (8)	0.0451 (3)*
H5	0.21331 (8)	0.46438 (10)	−0.02446 (8)	0.0454 (3)*
H6	0.29397 (8)	0.57082 (10)	0.02883 (8)	0.0454 (3)*
H18	0.14816 (7)	0.44488 (9)	0.16693 (9)	0.0440 (3)*
H17	0.11761 (7)	0.48581 (9)	0.04970 (9)	0.0440 (3)*
C22	0.2711 (2)	0.1551 (4)	−0.1042 (2)	0.0692 (11)	0.509 (2)
Cl1	0.40092 (13)	0.00834 (11)	−0.09938 (10)	0.1124 (6)	0.509 (2)
C21	0.3193 (3)	0.1036 (3)	−0.1544 (3)	0.0649 (13)	0.509 (2)
C26	0.3038 (3)	0.1355 (3)	−0.2447 (3)	0.0702 (16)	0.509 (2)
C25	0.2401 (2)	0.2190 (3)	−0.2848 (2)	0.0685 (11)	0.509 (2)
C23	0.2074 (2)	0.2386 (4)	−0.1443 (3)	0.0773 (18)	0.509 (2)
C24	0.1919 (2)	0.2705 (3)	−0.2345 (3)	0.0767 (18)	0.509 (2)
H20	0.2277 (3)	0.2225 (3)	−0.0720 (2)	0.0685 (13)*	0.491 (2)
H22	0.1535 (2)	0.3527 (2)	−0.2006 (3)	0.0742 (15)*	0.491 (2)
H24	0.1776 (2)	0.3287 (2)	−0.3500 (2)	0.0791 (13)*	0.491 (2)
H26	0.2759 (3)	0.1746 (3)	−0.37071 (19)	0.0768 (12)*	0.491 (2)
H28	0.3501 (3)	0.0444 (3)	−0.2421 (3)	0.0662 (16)*	0.491 (2)
H27	0.3417 (3)	0.0950 (3)	−0.2842 (3)	0.084 (2)*	0.509 (2)
H25	0.2279 (2)	0.2441 (3)	−0.3557 (2)	0.0822 (13)*	0.509 (2)
H23	0.1418 (2)	0.3361 (3)	−0.2661 (3)	0.092 (2)*	0.509 (2)
H21	0.1695 (2)	0.2791 (4)	−0.1048 (3)	0.093 (2)*	0.509 (2)
H19	0.2833 (2)	0.1300 (4)	−0.0332 (2)	0.0830 (14)*	0.509 (2)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Fe1	0.03269 (9)	0.02877 (8)	0.02828 (8)	0.00137 (6)	0.00884 (6)	−0.00003 (5)
S2	0.04136 (16)	0.04305 (17)	0.0650 (2)	0.01262 (13)	0.02396 (15)	0.01390 (15)
S1	0.1303 (5)	0.1017 (4)	0.0565 (2)	−0.0663 (3)	0.0596 (3)	−0.0355 (2)
N4	0.0294 (4)	0.0269 (4)	0.0327 (4)	0.0033 (3)	0.0099 (3)	−0.0019 (3)
N3	0.0317 (4)	0.0380 (5)	0.0312 (4)	0.0044 (4)	0.0115 (4)	−0.0017 (4)
N5	0.0340 (5)	0.0310 (4)	0.0310 (4)	−0.0002 (4)	0.0069 (4)	0.0007 (4)
N6	0.0346 (5)	0.0302 (4)	0.0304 (4)	0.0002 (4)	0.0088 (4)	−0.0006 (3)
N1	0.0575 (6)	0.0437 (6)	0.0378 (5)	−0.0083 (5)	0.0227 (5)	−0.0039 (4)
Cl1a	0.1233 (11)	0.0630 (6)	0.0800 (7)	−0.0165 (6)	0.0198 (7)	0.0151 (5)
N2	0.0518 (6)	0.0440 (6)	0.0489 (6)	0.0125 (5)	0.0110 (5)	0.0105 (5)
C13	0.0310 (5)	0.0324 (5)	0.0347 (5)	−0.0014 (4)	0.0092 (4)	0.0001 (4)
C7	0.0318 (5)	0.0368 (5)	0.0282 (5)	−0.0029 (4)	0.0101 (4)	−0.0021 (4)
C19	0.0357 (5)	0.0289 (5)	0.0310 (5)	−0.0012 (4)	0.0103 (4)	−0.0029 (4)
C9	0.0473 (6)	0.0297 (5)	0.0331 (5)	−0.0015 (5)	0.0109 (5)	0.0011 (4)
C20	0.0363 (5)	0.0300 (5)	0.0447 (6)	0.0035 (4)	0.0119 (5)	−0.0080 (5)
C12	0.0326 (6)	0.0419 (6)	0.0445 (6)	−0.0050 (5)	0.0057 (5)	0.0027 (5)
C18	0.0451 (7)	0.0323 (6)	0.0428 (6)	−0.0052 (5)	0.0130 (5)	−0.0068 (5)
C8	0.0406 (6)	0.0379 (6)	0.0343 (5)	0.0080 (5)	0.0120 (5)	0.0061 (4)
C15	0.0365 (6)	0.0425 (6)	0.0391 (6)	0.0017 (5)	0.0026 (5)	0.0028 (5)
C14	0.0298 (5)	0.0327 (5)	0.0462 (6)	0.0034 (4)	0.0115 (5)	−0.0035 (5)
C2	0.0345 (5)	0.0367 (6)	0.0401 (6)	0.0055 (5)	0.0134 (5)	0.0063 (5)
C11	0.0441 (7)	0.0445 (7)	0.0446 (7)	−0.0137 (5)	0.0059 (5)	−0.0001 (5)
C1	0.0538 (7)	0.0429 (6)	0.0345 (6)	−0.0165 (5)	0.0188 (5)	−0.0086 (5)
C10	0.0555 (8)	0.0338 (6)	0.0416 (6)	−0.0109 (5)	0.0107 (6)	−0.0016 (5)
C17	0.0464 (7)	0.0442 (7)	0.0493 (7)	−0.0134 (6)	0.0108 (6)	−0.0090 (6)
C3	0.0373 (6)	0.0519 (7)	0.0456 (7)	0.0097 (5)	0.0161 (5)	−0.0053 (6)
C6	0.0481 (7)	0.0580 (8)	0.0358 (6)	−0.0049 (6)	0.0193 (5)	0.0026 (5)
C16	0.0379 (6)	0.0544 (8)	0.0460 (7)	−0.0083 (6)	0.0022 (5)	−0.0024 (6)
C4	0.0440 (7)	0.0736 (10)	0.0561 (8)	0.0055 (7)	0.0270 (6)	−0.0141 (7)
C26a	0.076 (3)	0.0484 (19)	0.060 (3)	−0.0061 (17)	0.048 (2)	−0.0134 (17)
C5	0.0537 (8)	0.0808 (11)	0.0461 (7)	−0.0043 (7)	0.0309 (6)	−0.0061 (7)
C23a	0.047 (2)	0.055 (2)	0.084 (3)	−0.0032 (19)	0.024 (2)	−0.015 (2)
C21a	0.057 (2)	0.0378 (16)	0.0483 (19)	−0.0136 (15)	0.0278 (16)	−0.0102 (14)
C22a	0.061 (3)	0.050 (2)	0.073 (3)	−0.013 (2)	0.040 (2)	−0.0202 (19)
C25a	0.082 (3)	0.059 (2)	0.062 (2)	−0.011 (2)	0.038 (2)	−0.0070 (18)
C24a	0.046 (2)	0.057 (2)	0.083 (3)	−0.0057 (16)	0.0081 (19)	−0.003 (2)
C22	0.068 (2)	0.088 (3)	0.066 (2)	−0.031 (2)	0.042 (2)	−0.037 (2)
Cl1	0.1497 (14)	0.0784 (8)	0.0956 (9)	0.0285 (8)	0.0254 (9)	0.0127 (6)
C21	0.077 (3)	0.060 (2)	0.071 (3)	−0.0074 (19)	0.044 (2)	−0.0180 (19)
C26	0.074 (3)	0.076 (3)	0.075 (4)	0.014 (2)	0.043 (3)	0.001 (3)
C25	0.061 (2)	0.074 (3)	0.078 (3)	0.009 (2)	0.034 (2)	0.000 (2)
C23	0.046 (2)	0.096 (4)	0.100 (4)	−0.022 (2)	0.038 (2)	−0.057 (3)
C24	0.042 (2)	0.068 (3)	0.124 (5)	−0.0101 (19)	0.034 (3)	−0.040 (3)

Geometric parameters (Å, º)

Fe1—N4	2.2451 (9)	C14—H18	1.1010
Fe1—N3	2.1971 (10)	C14—H17	1.1010
Fe1—N5	2.2108 (9)	C11—C10	1.388 (2)
Fe1—N6	2.2091 (9)	C11—H15	1.0930
Fe1—N1	2.1143 (11)	C10—H14	1.0930
Fe1—N2	2.0530 (11)	C17—C16	1.388 (2)
S2—C2	1.6203 (12)	C17—H9	1.0930
S1—C1	1.6056 (15)	C3—C4	1.3825 (19)
N4—C20	1.4769 (13)	C3—H1	1.0930
N4—C8	1.4777 (14)	C6—C5	1.383 (2)
N4—C14	1.4729 (14)	C6—H4	1.0930
N3—C7	1.3360 (14)	C16—H8	1.0930
N3—C3	1.3425 (15)	C4—C5	1.383 (2)
N5—C19	1.3402 (14)	C4—H2	1.0930
N5—C15	1.3384 (15)	C26a—C21a	1.3900
N6—C13	1.3438 (14)	C26a—C25a	1.3900
N6—C9	1.3423 (15)	C26a—H28	1.0930
N1—C1	1.1577 (16)	C5—H3	1.0930
Cl1a—C21a	1.697 (3)	C23a—C22a	1.3900
N2—C2	1.1661 (16)	C23a—C24a	1.3900
C13—C12	1.3900 (16)	C23a—H22	1.0930
C13—C14	1.5062 (15)	C21a—C22a	1.3900
C7—C8	1.5089 (15)	C22a—H20	1.0930
C7—C6	1.3930 (16)	C25a—C24a	1.3900
C19—C20	1.5033 (16)	C25a—H26	1.0930
C19—C18	1.3919 (15)	C24a—H24	1.0930
C9—C10	1.3880 (17)	C22—C21	1.3900
C9—H13	1.0930	C22—C23	1.3900
C20—H11	1.1010	C22—H19	1.0930
C20—H12	1.1010	Cl1—C21	1.695 (3)
C12—C11	1.3892 (18)	C21—C26	1.3900
C12—H16	1.0930	C26—C25	1.3900
C18—C17	1.3862 (19)	C26—H27	1.0930
C18—H10	1.0930	C25—C24	1.3900
C8—H5	1.1010	C25—H25	1.0930
C8—H6	1.1010	C23—C24	1.3900
C15—C16	1.3862 (18)	C23—H21	1.0930
C15—H7	1.0930	C24—H23	1.0930
N3—Fe1—N4	78.08 (3)	H18—C14—C13	109.40 (6)
N5—Fe1—N4	75.42 (3)	H17—C14—N4	109.40 (6)
N5—Fe1—N3	83.80 (3)	H17—C14—C13	109.40 (6)
N6—Fe1—N4	75.76 (3)	H17—C14—H18	108.0
N6—Fe1—N3	89.28 (3)	N2—C2—S2	179.21 (12)
N6—Fe1—N5	151.16 (3)	C10—C11—C12	118.90 (12)
N1—Fe1—N4	91.78 (4)	H15—C11—C12	120.55 (8)
N1—Fe1—N3	169.12 (4)	H15—C11—C10	120.55 (7)
N1—Fe1—N5	89.89 (4)	N1—C1—S1	179.53 (12)
N1—Fe1—N6	92.04 (4)	C11—C10—C9	118.68 (12)
N2—Fe1—N4	172.17 (4)	H14—C10—C9	120.66 (8)
N2—Fe1—N3	94.72 (4)	H14—C10—C11	120.66 (7)
N2—Fe1—N5	107.14 (4)	C16—C17—C18	119.16 (12)
N2—Fe1—N6	101.31 (4)	H9—C17—C18	120.42 (8)
N2—Fe1—N1	95.60 (5)	H9—C17—C16	120.42 (8)
C20—N4—Fe1	105.67 (7)	C4—C3—N3	122.74 (13)
C8—N4—Fe1	111.05 (6)	H1—C3—N3	118.63 (7)
C8—N4—C20	112.02 (9)	H1—C3—C4	118.63 (9)
C14—N4—Fe1	105.99 (7)	C5—C6—C7	119.01 (13)
C14—N4—C20	110.45 (8)	H4—C6—C7	120.49 (8)
C14—N4—C8	111.34 (9)	H4—C6—C5	120.49 (9)
C7—N3—Fe1	116.07 (7)	C17—C16—C15	118.45 (12)
C3—N3—Fe1	124.89 (9)	H8—C16—C15	120.77 (8)
C3—N3—C7	118.84 (10)	H8—C16—C17	120.77 (8)
C19—N5—Fe1	114.94 (7)	C5—C4—C3	118.39 (13)
C15—N5—Fe1	126.45 (8)	H2—C4—C3	120.80 (9)
C15—N5—C19	118.61 (10)	H2—C4—C5	120.80 (8)
C13—N6—Fe1	114.72 (7)	C25a—C26a—C21a	120.0
C9—N6—Fe1	126.75 (8)	H28—C26a—C21a	120.00 (14)
C9—N6—C13	118.52 (10)	H28—C26a—C25a	120.00 (14)
C1—N1—Fe1	169.09 (11)	C4—C5—C6	119.27 (13)
C2—N2—Fe1	175.87 (11)	H3—C5—C6	120.37 (9)
C12—C13—N6	122.20 (11)	H3—C5—C4	120.37 (8)
C14—C13—N6	116.14 (10)	C24a—C23a—C22a	120.0
C14—C13—C12	121.60 (10)	H22—C23a—C22a	120.00 (14)
C8—C7—N3	118.63 (9)	H22—C23a—C24a	120.00 (14)
C6—C7—N3	121.74 (11)	C26a—C21a—Cl1a	120.9
C6—C7—C8	119.58 (11)	C22a—C21a—Cl1a	119.1
C20—C19—N5	115.94 (9)	C22a—C21a—C26a	120.0
C18—C19—N5	122.25 (10)	C21a—C22a—C23a	120.0
C18—C19—C20	121.73 (10)	H20—C22a—C23a	120.00 (14)
C10—C9—N6	122.70 (12)	H20—C22a—C21a	120.00 (14)
H13—C9—N6	118.65 (7)	C24a—C25a—C26a	120.0
H13—C9—C10	118.65 (8)	H26—C25a—C26a	120.00 (14)
C19—C20—N4	111.34 (9)	H26—C25a—C24a	120.00 (14)
H11—C20—N4	109.36 (6)	C25a—C24a—C23a	120.0
H11—C20—C19	109.36 (6)	H24—C24a—C23a	120.00 (14)
H12—C20—N4	109.36 (6)	H24—C24a—C25a	120.00 (14)
H12—C20—C19	109.36 (6)	C23—C22—C21	120.0
H12—C20—H11	108.0	H19—C22—C21	120.00 (15)
C11—C12—C13	119.00 (12)	H19—C22—C23	120.00 (15)
H16—C12—C13	120.50 (7)	Cl1—C21—C22	117.6
H16—C12—C11	120.50 (8)	C26—C21—C22	120.0
C17—C18—C19	118.70 (12)	C26—C21—Cl1	122.3
H10—C18—C19	120.65 (7)	C25—C26—C21	120.0
H10—C18—C17	120.65 (8)	H27—C26—C21	120.00 (15)
C7—C8—N4	115.53 (9)	H27—C26—C25	120.00 (15)
H5—C8—N4	108.40 (6)	C24—C25—C26	120.0
H5—C8—C7	108.40 (6)	H25—C25—C26	120.00 (15)
H6—C8—N4	108.40 (6)	H25—C25—C24	120.00 (15)
H6—C8—C7	108.40 (6)	C24—C23—C22	120.0
H6—C8—H5	107.5	H21—C23—C22	120.00 (15)
C16—C15—N5	122.79 (12)	H21—C23—C24	120.00 (15)
H7—C15—N5	118.61 (7)	C23—C24—C25	120.0
H7—C15—C16	118.61 (8)	H23—C24—C25	120.00 (15)
C13—C14—N4	111.17 (9)	H23—C24—C23	120.00 (15)
H18—C14—N4	109.40 (6)
Fe1—N4—C20—C19	43.78 (7)	C7—C8—N4—C14	−124.82 (10)
Fe1—N4—C8—C7	−6.96 (7)	C7—C6—C5—C4	−0.07 (15)
Fe1—N4—C14—C13	−43.38 (7)	C19—N5—C15—C16	2.15 (13)
Fe1—N3—C7—C8	−7.09 (9)	C19—C20—N4—C8	−77.27 (11)
Fe1—N3—C7—C6	175.29 (8)	C19—C20—N4—C14	157.99 (10)
Fe1—N3—C3—C4	−174.89 (11)	C19—C18—C17—C16	1.92 (14)
Fe1—N5—C19—C20	1.48 (8)	C9—N6—C13—C12	0.03 (12)
Fe1—N5—C19—C18	178.42 (8)	C9—N6—C13—C14	177.33 (10)
Fe1—N5—C15—C16	−177.42 (10)	C9—C10—C11—C12	−0.06 (14)
Fe1—N6—C13—C12	179.03 (8)	C20—C19—N5—C15	−178.14 (10)
Fe1—N6—C13—C14	−3.66 (8)	C20—C19—C18—C17	175.95 (12)
Fe1—N6—C9—C10	−179.39 (10)	C18—C19—N5—C15	−1.20 (14)
N4—C20—C19—N5	−31.82 (11)	C18—C17—C16—C15	−1.05 (16)
N4—C20—C19—C18	151.22 (10)	C8—C7—N3—C3	177.86 (11)
N4—C8—C7—N3	9.61 (12)	C8—C7—C6—C5	−177.65 (12)
N4—C8—C7—C6	−172.72 (10)	C14—C13—C12—C11	−176.72 (12)
N4—C14—C13—N6	33.02 (11)	C3—N3—C7—C6	0.24 (13)
N4—C14—C13—C12	−149.66 (10)	C3—C4—C5—C6	0.00 (17)
N3—C7—C6—C5	−0.05 (14)	C26a—C21a—C22a—C23a	0.0 (3)
N3—C3—C4—C5	0.19 (16)	C26a—C25a—C24a—C23a	−0.0 (3)
N5—C19—C18—C17	−0.82 (13)	C21a—C26a—C25a—C24a	0.0 (4)
N5—C15—C16—C17	−1.03 (15)	C21a—C22a—C23a—C24a	−0.0 (3)
N6—C13—C12—C11	0.43 (14)	C22a—C23a—C24a—C25a	0.0 (4)
N6—C9—C10—C11	0.53 (14)	C22a—C21a—C26a—C25a	−0.0 (3)
Cl1a—C21a—C26a—C25a	179.20 (9)	C22—C21—C26—C25	−0.0 (4)
Cl1a—C21a—C22a—C23a	−179.22 (9)	C22—C23—C24—C25	0.0 (4)
C13—N6—C9—C10	−0.52 (12)	Cl1—C21—C22—C23	176.16 (11)
C13—C12—C11—C10	−0.40 (14)	Cl1—C21—C26—C25	−175.98 (12)
C13—C14—N4—C20	−157.38 (10)	C21—C22—C23—C24	−0.0 (2)
C13—C14—N4—C8	77.49 (10)	C21—C26—C25—C24	0.0 (4)
C7—N3—C3—C4	−0.31 (13)	C26—C21—C22—C23	0.0 (4)
C7—C8—N4—C20	110.93 (10)	C26—C25—C24—C23	−0.0 (2)

Bis(thiocyanato-κN)[tris(pyridin-2-ylmethyl)amine-κ⁴N,N',N'',N''']iron(II) chlorobenzene monosolvate (cl_240K)

Crystal data

[Fe(NCS)2(C18H18N4)]·C6H5Cl	F(000) = 1187.598
Mr = 574.94	Dx = 1.414 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
a = 15.3247 (3) Å	Cell parameters from 61862 reflections
b = 12.1065 (2) Å	θ = 2.1–31.8°
c = 15.5211 (2) Å	µ = 0.84 mm^−1
β = 110.261 (2)°	T = 240 K
V = 2701.43 (9) Å^3	Block, yellow
Z = 4	0.36 × 0.2 × 0.17 mm

Data collection

Rigaku XtaLAB Synergy-R diffractometer with a HyPix-Arc 100 detector	6713 independent reflections
Radiation source: micro-focus sealed X-ray tube, Mova (Mo) X-ray Source	6179 reflections with I ≥ 2σ(I)
Mirror monochromator	Rint = 0.012
Detector resolution: 10.0000 pixels mm^-1	θmax = 28.3°, θmin = 2.2°
ω scans	h = −20→20
Absorption correction: gaussian (CrysAlis PRO; Rigaku OD, 2025)	k = −16→16
Tmin = 0.533, Tmax = 1.000	l = −20→20
82537 measured reflections

Refinement

Refinement on F^2	56 constraints
Least-squares matrix: full	Primary atom site location: dual
R[F^2 > 2σ(F^2)] = 0.029	H-atom parameters constrained
wR(F^2) = 0.075	w = 1/[σ^2(Fo^2) + (0.0344P)^2 + 0.8372P] where P = (Fo^2 + 2Fc^2)/3
S = 1.03	(Δ/σ)max = 0.0003
6713 reflections	Δρmax = 0.94 e Å^−3
375 parameters	Δρmin = −0.70 e Å^−3
2 restraints

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Fe1	0.651741 (12)	0.321378 (14)	0.801298 (11)	0.03473 (6)
S2	0.46769 (3)	0.00236 (3)	0.66186 (3)	0.05609 (10)
S1	0.75584 (11)	0.32580 (11)	0.53983 (8)	0.1005 (2)
N3	0.60647 (7)	0.33353 (9)	0.92091 (7)	0.0387 (2)
N4	0.73863 (7)	0.46231 (8)	0.87984 (7)	0.0346 (2)
N6	0.56299 (7)	0.46921 (9)	0.75365 (7)	0.0382 (2)
N5	0.78227 (7)	0.24256 (8)	0.88953 (7)	0.0371 (2)
N1	0.70327 (9)	0.34097 (10)	0.69217 (8)	0.0509 (3)
C13	0.85369 (9)	0.31242 (10)	0.92565 (9)	0.0383 (2)
Cl1a	0.65943 (14)	0.03731 (12)	1.06121 (10)	0.1065 (7)	0.506 (3)
C7	0.64467 (8)	0.41477 (10)	0.98008 (8)	0.0374 (2)
C19	0.60845 (9)	0.56562 (10)	0.77150 (8)	0.0371 (2)
N2	0.57098 (10)	0.18608 (11)	0.74666 (9)	0.0569 (3)
C18	0.56336 (10)	0.66627 (11)	0.74459 (10)	0.0469 (3)
C12	0.94017 (9)	0.27685 (12)	0.98353 (10)	0.0475 (3)
C20	0.71205 (9)	0.55888 (10)	0.81814 (10)	0.0434 (3)
C8	0.72231 (9)	0.48120 (11)	0.96704 (9)	0.0441 (3)
C9	0.79547 (10)	0.13492 (11)	0.91047 (9)	0.0430 (3)
C2	0.52797 (9)	0.10874 (11)	0.71185 (9)	0.0422 (3)
C14	0.83599 (8)	0.43132 (11)	0.89633 (10)	0.0425 (3)
C17	0.46851 (11)	0.66616 (13)	0.69657 (11)	0.0557 (4)
C15	0.47103 (10)	0.47001 (12)	0.70971 (9)	0.0483 (3)
C11	0.95361 (11)	0.16528 (13)	1.00444 (11)	0.0538 (4)
C10	0.88002 (11)	0.09295 (12)	0.96728 (10)	0.0518 (3)
C3	0.53949 (10)	0.27186 (13)	0.93397 (10)	0.0514 (3)
C6	0.61695 (11)	0.43650 (14)	1.05481 (10)	0.0538 (3)
C1	0.72511 (11)	0.33507 (12)	0.62814 (10)	0.0485 (3)
C16	0.42107 (11)	0.56636 (14)	0.67936 (11)	0.0569 (4)
C4	0.50849 (12)	0.28853 (17)	1.00671 (12)	0.0647 (4)
C26a	0.6926 (3)	0.1120 (3)	1.2326 (3)	0.0642 (16)	0.506 (3)
C5	0.54801 (12)	0.37237 (18)	1.06796 (12)	0.0665 (5)
C23a	0.8032 (3)	0.2842 (3)	1.2108 (4)	0.0724 (15)	0.506 (3)
C22a	0.7622 (3)	0.2116 (3)	1.1386 (3)	0.0684 (13)	0.506 (3)
C21a	0.7069 (3)	0.1256 (3)	1.1495 (2)	0.0553 (12)	0.506 (3)
C25a	0.7336 (3)	0.1845 (4)	1.3047 (2)	0.0751 (13)	0.506 (3)
C24a	0.7889 (3)	0.2706 (3)	1.2938 (3)	0.0764 (13)	0.506 (3)
C22	0.7292 (3)	0.1545 (5)	1.1048 (3)	0.0837 (17)	0.494 (3)
Cl1	0.59989 (18)	0.00928 (14)	1.09899 (14)	0.1332 (9)	0.494 (3)
C21	0.6806 (3)	0.1032 (4)	1.1544 (4)	0.0789 (17)	0.494 (3)
C26	0.6955 (4)	0.1349 (4)	1.2445 (4)	0.084 (2)	0.494 (3)
C25	0.7591 (3)	0.2180 (4)	1.2850 (3)	0.0783 (14)	0.494 (3)
C23	0.7928 (3)	0.2376 (5)	1.1453 (4)	0.095 (3)	0.494 (3)
C24	0.8078 (3)	0.2693 (4)	1.2354 (4)	0.094 (3)	0.494 (3)
H1	0.50808 (10)	0.20571 (13)	0.88515 (10)	0.0617 (4)*
H2	0.45390 (12)	0.23644 (17)	1.01546 (12)	0.0777 (5)*
H3	0.52510 (12)	0.38789 (18)	1.12617 (12)	0.0798 (5)*
H4	0.64926 (11)	0.50340 (14)	1.10247 (10)	0.0645 (4)*
H5	0.43368 (10)	0.39137 (12)	0.69718 (9)	0.0579 (4)*
H6	0.34601 (11)	0.56383 (14)	0.64271 (11)	0.0683 (4)*
H7	0.43152 (11)	0.74366 (13)	0.67254 (11)	0.0668 (4)*
H8	0.60204 (10)	0.74388 (11)	0.76104 (10)	0.0562 (4)*
H11	0.73726 (10)	0.07799 (11)	0.88159 (9)	0.0516 (3)*
H12	0.88845 (11)	0.00462 (12)	0.98244 (10)	0.0621 (4)*
H13	1.02117 (11)	0.13492 (13)	1.04951 (11)	0.0645 (4)*
H14	0.99686 (9)	0.33581 (12)	1.01223 (10)	0.0570 (4)*
H9	0.73719 (9)	0.63479 (10)	0.85810 (10)	0.0520 (3)*
H10	0.74540 (9)	0.55288 (10)	0.76586 (10)	0.0520 (3)*
H00c	0.78703 (9)	0.46252 (11)	1.02418 (9)	0.0529 (3)*
H00d	0.70710 (9)	0.56946 (11)	0.97153 (9)	0.0529 (3)*
H16	0.85182 (8)	0.44413 (11)	0.83306 (10)	0.0510 (3)*
H15	0.88244 (8)	0.48485 (11)	0.95012 (10)	0.0510 (3)*
H18	0.7734 (3)	0.2223 (3)	1.0733 (3)	0.0821 (16)*	0.506 (3)
H20	0.8467 (3)	0.3518 (3)	1.2022 (4)	0.0869 (18)*	0.506 (3)
H22	0.8212 (3)	0.3276 (3)	1.3505 (3)	0.0917 (16)*	0.506 (3)
H24	0.7224 (3)	0.1739 (4)	1.3700 (2)	0.0902 (15)*	0.506 (3)
H26	0.6491 (3)	0.0444 (3)	1.2412 (3)	0.0770 (19)*	0.506 (3)
H25	0.6573 (4)	0.0945 (4)	1.2835 (4)	0.100 (3)*	0.494 (3)
H23	0.7709 (3)	0.2429 (4)	1.3558 (3)	0.0939 (17)*	0.494 (3)
H21	0.8578 (3)	0.3347 (4)	1.2672 (4)	0.113 (3)*	0.494 (3)
H19	0.8311 (3)	0.2780 (5)	1.1063 (4)	0.114 (3)*	0.494 (3)
H17	0.7175 (3)	0.1296 (5)	1.0340 (3)	0.100 (2)*	0.494 (3)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Fe1	0.03761 (10)	0.03236 (9)	0.03234 (9)	−0.00223 (6)	0.00973 (7)	−0.00066 (6)
S2	0.04832 (19)	0.0492 (2)	0.0755 (3)	−0.01562 (16)	0.02751 (18)	−0.01737 (18)
S1	0.1503 (6)	0.1111 (5)	0.0645 (3)	0.0722 (4)	0.0683 (4)	0.0391 (3)
N3	0.0366 (5)	0.0437 (6)	0.0361 (5)	−0.0051 (4)	0.0129 (4)	0.0021 (4)
N4	0.0340 (5)	0.0308 (5)	0.0378 (5)	−0.0036 (4)	0.0111 (4)	0.0021 (4)
N6	0.0388 (5)	0.0360 (5)	0.0356 (5)	0.0005 (4)	0.0075 (4)	−0.0006 (4)
N5	0.0398 (5)	0.0341 (5)	0.0350 (5)	−0.0001 (4)	0.0098 (4)	0.0008 (4)
N1	0.0664 (8)	0.0495 (6)	0.0424 (6)	0.0090 (6)	0.0260 (6)	0.0041 (5)
C13	0.0358 (6)	0.0371 (6)	0.0397 (6)	0.0012 (5)	0.0101 (5)	0.0002 (5)
Cl1a	0.1448 (15)	0.0739 (8)	0.0917 (9)	0.0183 (8)	0.0295 (8)	−0.0147 (6)
C7	0.0371 (6)	0.0422 (6)	0.0323 (5)	0.0032 (5)	0.0111 (4)	0.0019 (5)
C19	0.0414 (6)	0.0327 (6)	0.0358 (5)	0.0014 (5)	0.0115 (5)	0.0028 (4)
N2	0.0591 (8)	0.0488 (7)	0.0563 (7)	−0.0158 (6)	0.0117 (6)	−0.0131 (6)
C18	0.0517 (8)	0.0370 (7)	0.0496 (7)	0.0065 (6)	0.0146 (6)	0.0071 (5)
C12	0.0374 (6)	0.0478 (7)	0.0507 (7)	0.0053 (6)	0.0069 (5)	−0.0024 (6)
C20	0.0420 (6)	0.0340 (6)	0.0517 (7)	−0.0036 (5)	0.0133 (5)	0.0088 (5)
C8	0.0475 (7)	0.0439 (7)	0.0397 (6)	−0.0093 (5)	0.0136 (5)	−0.0074 (5)
C9	0.0540 (7)	0.0340 (6)	0.0384 (6)	0.0019 (5)	0.0128 (5)	−0.0008 (5)
C2	0.0399 (6)	0.0415 (7)	0.0459 (6)	−0.0067 (5)	0.0157 (5)	−0.0073 (5)
C14	0.0344 (6)	0.0381 (6)	0.0531 (7)	−0.0039 (5)	0.0128 (5)	0.0043 (5)
C17	0.0538 (8)	0.0510 (8)	0.0574 (8)	0.0154 (7)	0.0130 (7)	0.0102 (7)
C15	0.0419 (7)	0.0491 (8)	0.0448 (7)	−0.0010 (6)	0.0035 (5)	−0.0033 (6)
C11	0.0499 (8)	0.0509 (8)	0.0522 (8)	0.0155 (6)	0.0071 (6)	0.0010 (6)
C10	0.0626 (9)	0.0390 (7)	0.0484 (7)	0.0126 (6)	0.0125 (6)	0.0024 (6)
C3	0.0436 (7)	0.0598 (9)	0.0529 (8)	−0.0110 (6)	0.0193 (6)	0.0060 (7)
C6	0.0563 (8)	0.0677 (10)	0.0414 (7)	0.0058 (7)	0.0221 (6)	−0.0035 (6)
C1	0.0614 (8)	0.0474 (7)	0.0398 (7)	0.0179 (6)	0.0215 (6)	0.0096 (5)
C16	0.0434 (7)	0.0624 (9)	0.0539 (8)	0.0097 (7)	0.0028 (6)	0.0029 (7)
C4	0.0522 (8)	0.0858 (12)	0.0657 (10)	−0.0057 (8)	0.0325 (8)	0.0161 (9)
C26a	0.088 (4)	0.058 (2)	0.071 (3)	0.008 (2)	0.058 (3)	0.016 (2)
C5	0.0630 (10)	0.0952 (13)	0.0536 (9)	0.0053 (9)	0.0358 (8)	0.0068 (9)
C23a	0.054 (3)	0.068 (3)	0.098 (4)	0.006 (2)	0.030 (2)	0.019 (3)
C22a	0.070 (3)	0.062 (3)	0.086 (3)	0.016 (2)	0.044 (3)	0.024 (2)
C21a	0.070 (3)	0.047 (2)	0.058 (2)	0.0178 (18)	0.033 (2)	0.0133 (17)
C25a	0.090 (3)	0.066 (3)	0.084 (3)	0.011 (2)	0.048 (3)	0.012 (2)
C24a	0.050 (2)	0.065 (3)	0.101 (4)	0.0039 (19)	0.009 (2)	0.004 (3)
C22	0.080 (3)	0.109 (4)	0.081 (3)	0.040 (3)	0.051 (3)	0.049 (3)
Cl1	0.176 (2)	0.0915 (10)	0.1175 (13)	−0.0294 (11)	0.0323 (13)	−0.0156 (9)
C21	0.095 (4)	0.071 (3)	0.087 (4)	0.013 (3)	0.053 (3)	0.022 (3)
C26	0.087 (5)	0.087 (4)	0.091 (5)	−0.016 (3)	0.048 (4)	−0.002 (4)
C25	0.068 (3)	0.082 (4)	0.092 (4)	−0.010 (2)	0.037 (3)	0.002 (3)
C23	0.055 (3)	0.117 (5)	0.124 (5)	0.032 (3)	0.046 (3)	0.072 (5)
C24	0.052 (3)	0.083 (4)	0.152 (6)	0.013 (3)	0.042 (4)	0.053 (4)

Geometric parameters (Å, º)

Fe1—N3	2.2004 (11)	C17—C16	1.387 (2)
Fe1—N4	2.2463 (10)	C17—H7	1.0930
Fe1—N6	2.2144 (11)	C15—C16	1.385 (2)
Fe1—N5	2.2113 (10)	C15—H5	1.0930
Fe1—N1	2.1154 (12)	C11—C10	1.386 (2)
Fe1—N2	2.0511 (12)	C11—H13	1.0930
S2—C2	1.6179 (13)	C10—H12	1.0930
S1—C1	1.6000 (17)	C3—C4	1.383 (2)
N3—C7	1.3346 (16)	C3—H1	1.0930
N3—C3	1.3403 (16)	C6—C5	1.382 (2)
N4—C20	1.4763 (15)	C6—H4	1.0930
N4—C8	1.4769 (16)	C16—H6	1.0930
N4—C14	1.4724 (15)	C4—C5	1.379 (3)
N6—C19	1.3382 (16)	C4—H2	1.0930
N6—C15	1.3362 (17)	C26a—C21a	1.3900
N5—C13	1.3426 (16)	C26a—C25a	1.3900
N5—C9	1.3414 (16)	C26a—H26	1.0930
N1—C1	1.1555 (18)	C5—H3	1.0930
C13—C12	1.3871 (18)	C23a—C22a	1.3900
C13—C14	1.5057 (17)	C23a—C24a	1.3900
Cl1a—C21a	1.691 (3)	C23a—H20	1.0930
C7—C8	1.5068 (17)	C22a—C21a	1.3900
C7—C6	1.3915 (18)	C22a—H18	1.0930
C19—C18	1.3917 (17)	C25a—C24a	1.3900
C19—C20	1.5017 (18)	C25a—H24	1.0930
N2—C2	1.1646 (18)	C24a—H22	1.0930
C18—C17	1.385 (2)	C22—C21	1.3900
C18—H8	1.0930	C22—C23	1.3900
C12—C11	1.388 (2)	C22—H17	1.0930
C12—H14	1.0930	Cl1—C21	1.681 (4)
C20—H9	1.1010	C21—C26	1.3900
C20—H10	1.1010	C26—C25	1.3900
C8—H00c	1.1010	C26—H25	1.0930
C8—H00d	1.1010	C25—C24	1.3900
C9—C10	1.3868 (19)	C25—H23	1.0930
C9—H11	1.0930	C23—C24	1.3900
C14—H16	1.1010	C23—H19	1.0930
C14—H15	1.1010	C24—H21	1.0930
N4—Fe1—N3	78.01 (4)	H15—C14—C13	109.39 (7)
N6—Fe1—N3	83.75 (4)	H15—C14—H16	108.0
N6—Fe1—N4	75.37 (4)	C16—C17—C18	119.13 (13)
N5—Fe1—N3	89.33 (4)	H7—C17—C18	120.44 (9)
N5—Fe1—N4	75.68 (4)	H7—C17—C16	120.44 (9)
N5—Fe1—N6	151.03 (4)	C16—C15—N6	122.73 (14)
N1—Fe1—N3	169.19 (5)	H5—C15—N6	118.64 (8)
N1—Fe1—N4	91.94 (4)	H5—C15—C16	118.64 (9)
N1—Fe1—N6	89.91 (4)	C10—C11—C12	118.95 (13)
N1—Fe1—N5	92.05 (4)	H13—C11—C12	120.52 (9)
N2—Fe1—N3	94.64 (5)	H13—C11—C10	120.52 (8)
N2—Fe1—N4	172.04 (5)	C11—C10—C9	118.66 (13)
N2—Fe1—N6	107.13 (5)	H12—C10—C9	120.67 (9)
N2—Fe1—N5	101.44 (5)	H12—C10—C11	120.67 (8)
N2—Fe1—N1	95.60 (5)	C4—C3—N3	122.67 (15)
C7—N3—Fe1	116.01 (8)	H1—C3—N3	118.66 (9)
C3—N3—Fe1	124.90 (10)	H1—C3—C4	118.66 (10)
C3—N3—C7	118.87 (12)	C5—C6—C7	119.11 (15)
C20—N4—Fe1	105.72 (7)	H4—C6—C7	120.44 (9)
C8—N4—Fe1	111.00 (7)	H4—C6—C5	120.44 (10)
C8—N4—C20	112.05 (10)	N1—C1—S1	179.46 (13)
C14—N4—Fe1	105.98 (7)	C15—C16—C17	118.47 (13)
C14—N4—C20	110.48 (10)	H6—C16—C17	120.76 (9)
C14—N4—C8	111.29 (10)	H6—C16—C15	120.76 (9)
C19—N6—Fe1	114.85 (8)	C5—C4—C3	118.50 (15)
C15—N6—Fe1	126.41 (9)	H2—C4—C3	120.75 (10)
C15—N6—C19	118.74 (11)	H2—C4—C5	120.75 (9)
C13—N5—Fe1	114.74 (8)	C25a—C26a—C21a	120.0
C9—N5—Fe1	126.69 (9)	H26—C26a—C21a	120.00 (17)
C9—N5—C13	118.56 (11)	H26—C26a—C25a	120.00 (17)
C1—N1—Fe1	168.91 (13)	C4—C5—C6	119.17 (15)
C12—C13—N5	122.19 (12)	H3—C5—C6	120.42 (10)
C14—C13—N5	116.14 (11)	H3—C5—C4	120.42 (9)
C14—C13—C12	121.62 (12)	C24a—C23a—C22a	120.0
C8—C7—N3	118.65 (11)	H20—C23a—C22a	120.00 (17)
C6—C7—N3	121.68 (13)	H20—C23a—C24a	120.00 (17)
C6—C7—C8	119.63 (12)	C21a—C22a—C23a	120.0
C18—C19—N6	122.19 (12)	H18—C22a—C23a	120.00 (17)
C20—C19—N6	116.11 (10)	H18—C22a—C21a	120.00 (17)
C20—C19—C18	121.63 (11)	C26a—C21a—Cl1a	121.0
C2—N2—Fe1	175.84 (13)	C22a—C21a—Cl1a	119.0
C17—C18—C19	118.70 (13)	C22a—C21a—C26a	120.0
H8—C18—C19	120.65 (8)	C24a—C25a—C26a	120.0
H8—C18—C17	120.65 (9)	H24—C25a—C26a	120.00 (17)
C11—C12—C13	119.00 (13)	H24—C25a—C24a	120.00 (17)
H14—C12—C13	120.50 (8)	C25a—C24a—C23a	120.0
H14—C12—C11	120.50 (9)	H22—C24a—C23a	120.00 (17)
C19—C20—N4	111.34 (10)	H22—C24a—C25a	120.00 (17)
H9—C20—N4	109.36 (7)	C23—C22—C21	120.0
H9—C20—C19	109.36 (7)	H17—C22—C21	120.0 (2)
H10—C20—N4	109.36 (7)	H17—C22—C23	120.0 (2)
H10—C20—C19	109.36 (7)	Cl1—C21—C22	117.4
H10—C20—H9	108.0	C26—C21—C22	120.0
C7—C8—N4	115.64 (10)	C26—C21—Cl1	122.5
H00c—C8—N4	108.37 (7)	C25—C26—C21	120.0
H00c—C8—C7	108.37 (7)	H25—C26—C21	120.0 (2)
H00d—C8—N4	108.37 (7)	H25—C26—C25	120.0 (2)
H00d—C8—C7	108.37 (7)	C24—C25—C26	120.0
H00d—C8—H00c	107.4	H23—C25—C26	120.0 (2)
C10—C9—N5	122.64 (13)	H23—C25—C24	120.0 (2)
H11—C9—N5	118.68 (8)	C24—C23—C22	120.0
H11—C9—C10	118.68 (9)	H19—C23—C22	120.0 (2)
N2—C2—S2	179.04 (14)	H19—C23—C24	120.0 (2)
C13—C14—N4	111.21 (10)	C23—C24—C25	120.0
H16—C14—N4	109.39 (7)	H21—C24—C25	120.0 (2)
H16—C14—C13	109.39 (7)	H21—C24—C23	120.0 (2)
H15—C14—N4	109.39 (7)
Fe1—N3—C7—C8	−7.25 (10)	C7—C8—N4—C14	−125.13 (11)
Fe1—N3—C7—C6	175.17 (9)	C7—C6—C5—C4	−0.00 (18)
Fe1—N3—C3—C4	−174.77 (13)	C19—N6—C15—C16	1.98 (14)
Fe1—N4—C20—C19	43.73 (8)	C19—C18—C17—C16	2.00 (16)
Fe1—N4—C8—C7	−7.34 (8)	C19—C20—N4—C8	−77.31 (12)
Fe1—N4—C14—C13	−43.43 (8)	C19—C20—N4—C14	157.96 (11)
Fe1—N6—C19—C18	178.71 (9)	C18—C19—N6—C15	−1.01 (15)
Fe1—N6—C19—C20	1.74 (9)	C18—C17—C16—C15	−1.10 (18)
Fe1—N6—C15—C16	−177.69 (12)	C12—C13—N5—C9	0.05 (16)
Fe1—N5—C13—C12	179.12 (9)	C12—C11—C10—C9	−0.03 (18)
Fe1—N5—C13—C14	−3.58 (9)	C20—C19—N6—C15	−177.98 (12)
Fe1—N5—C9—C10	−179.45 (11)	C20—C19—C18—C17	175.83 (14)
N3—C7—C8—N4	10.00 (12)	C8—C7—N3—C3	177.83 (12)
N3—C7—C6—C5	−0.09 (15)	C8—C7—C6—C5	−177.64 (14)
N3—C3—C4—C5	0.26 (19)	C9—N5—C13—C14	177.34 (12)
N4—C20—C19—N6	−31.96 (13)	C14—C13—C12—C11	−176.75 (14)
N4—C20—C19—C18	151.05 (11)	C3—N3—C7—C6	0.26 (15)
N4—C8—C7—C6	−172.37 (12)	C3—C4—C5—C6	−0.1 (2)
N4—C14—C13—N5	33.00 (12)	C26a—C21a—C22a—C23a	−0.0 (3)
N4—C14—C13—C12	−149.69 (11)	C26a—C25a—C24a—C23a	−0.0 (3)
N6—C19—C18—C17	−0.97 (15)	C22a—C23a—C24a—C25a	0.0 (4)
N6—C15—C16—C17	−0.93 (18)	C22a—C21a—C26a—C25a	0.0 (3)
N5—C13—C12—C11	0.39 (15)	C21a—C26a—C25a—C24a	−0.0 (4)
N5—C9—C10—C11	0.49 (16)	C21a—C22a—C23a—C24a	−0.0 (3)
C13—N5—C9—C10	−0.50 (14)	C22—C21—C26—C25	0.0 (4)
C13—C12—C11—C10	−0.39 (16)	C22—C23—C24—C25	0.0 (5)
C13—C14—N4—C20	−157.50 (11)	Cl1—C21—C22—C23	176.12 (14)
C13—C14—N4—C8	77.34 (12)	Cl1—C21—C26—C25	−175.92 (15)
Cl1a—C21a—C26a—C25a	178.91 (11)	C21—C22—C23—C24	−0.0 (3)
Cl1a—C21a—C22a—C23a	−178.93 (11)	C21—C26—C25—C24	0.0 (5)
C7—N3—C3—C4	−0.35 (15)	C26—C21—C22—C23	0.0 (4)
C7—C8—N4—C20	110.60 (12)	C26—C25—C24—C23	−0.0 (3)

Bis(thiocyanato-κN)[tris(pyridin-2-ylmethyl)amine-κ⁴N,N',N'',N''']iron(II) chlorobenzene monosolvate (cl_270K)

Crystal data

[Fe(NCS)2(C18H18N4)]·C6H5Cl	F(000) = 1187.598
Mr = 574.94	Dx = 1.403 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
a = 15.3728 (3) Å	Cell parameters from 58161 reflections
b = 12.1343 (2) Å	θ = 2.1–31.7°
c = 15.5638 (3) Å	µ = 0.83 mm^−1
β = 110.308 (2)°	T = 270 K
V = 2722.78 (9) Å^3	Block, yellow
Z = 4	0.34 × 0.21 × 0.17 mm

Data collection

Rigaku XtaLAB Synergy-R diffractometer with a HyPix-Arc 100 detector	6761 independent reflections
Radiation source: micro-focus sealed X-ray tube, Mova (Mo) X-ray Source	6119 reflections with I ≥ 2σ(I)
Mirror monochromator	Rint = 0.012
Detector resolution: 10.0000 pixels mm^-1	θmax = 28.3°, θmin = 2.2°
ω scans	h = −20→20
Absorption correction: gaussian (CrysAlis PRO; Rigaku OD, 2025)	k = −16→16
Tmin = 0.537, Tmax = 1.000	l = −20→20
80082 measured reflections

Refinement

Refinement on F^2	56 constraints
Least-squares matrix: full	Primary atom site location: dual
R[F^2 > 2σ(F^2)] = 0.034	H-atom parameters constrained
wR(F^2) = 0.097	w = 1/[σ^2(Fo^2) + (0.0511P)^2 + 0.7942P] where P = (Fo^2 + 2Fc^2)/3
S = 1.03	(Δ/σ)max = 0.0003
6761 reflections	Δρmax = 1.01 e Å^−3
375 parameters	Δρmin = −0.76 e Å^−3
9 restraints

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Fe1	0.347521 (14)	0.321700 (16)	0.198652 (13)	0.04004 (7)
S2	0.53189 (3)	0.00397 (4)	0.33725 (4)	0.06522 (13)
S1	0.24516 (13)	0.32645 (13)	0.45987 (10)	0.1136 (3)
N3	0.39278 (9)	0.33383 (10)	0.07927 (9)	0.0449 (3)
N4	0.26071 (8)	0.46225 (9)	0.11989 (8)	0.0401 (2)
N5	0.21704 (8)	0.24312 (10)	0.11059 (8)	0.0427 (2)
N6	0.43603 (8)	0.46936 (10)	0.24625 (8)	0.0439 (3)
N1	0.29635 (11)	0.34131 (12)	0.30765 (10)	0.0581 (3)
N2	0.42824 (12)	0.18679 (13)	0.25317 (11)	0.0647 (4)
C13	0.14597 (10)	0.31284 (12)	0.07472 (10)	0.0444 (3)
C19	0.39075 (10)	0.56545 (12)	0.22761 (9)	0.0430 (3)
C7	0.35448 (10)	0.41464 (12)	0.02009 (9)	0.0440 (3)
C9	0.20378 (12)	0.13560 (12)	0.08988 (10)	0.0496 (3)
C18	0.43580 (12)	0.66594 (13)	0.25411 (12)	0.0546 (4)
C20	0.28758 (11)	0.55889 (12)	0.18107 (11)	0.0500 (3)
C12	0.05961 (11)	0.27740 (15)	0.01723 (12)	0.0548 (4)
C8	0.27673 (11)	0.48040 (14)	0.03295 (10)	0.0515 (3)
C2	0.47144 (10)	0.10975 (13)	0.28759 (11)	0.0486 (3)
C14	0.16381 (10)	0.43144 (12)	0.10377 (12)	0.0490 (3)
C15	0.52756 (11)	0.47028 (15)	0.29029 (11)	0.0555 (4)
C11	0.04609 (13)	0.16608 (15)	−0.00338 (13)	0.0616 (4)
C1	0.27505 (13)	0.33560 (14)	0.37175 (11)	0.0551 (4)
C10	0.11933 (13)	0.09393 (14)	0.03347 (12)	0.0596 (4)
C3	0.45979 (12)	0.27280 (16)	0.06635 (13)	0.0599 (4)
C17	0.53036 (14)	0.66590 (16)	0.30221 (14)	0.0643 (5)
C16	0.57749 (13)	0.56623 (17)	0.32021 (13)	0.0653 (5)
C6	0.38217 (13)	0.43626 (17)	−0.05434 (12)	0.0628 (4)
C4	0.49070 (14)	0.2896 (2)	−0.00594 (15)	0.0751 (6)
Cl1	0.3992 (2)	0.00927 (19)	−0.0989 (2)	0.1588 (14)	0.495 (4)
C26a	0.3082 (4)	0.1130 (4)	−0.2322 (4)	0.0738 (18)	0.505 (4)
C5	0.45112 (15)	0.3726 (2)	−0.06718 (15)	0.0775 (6)
C23a	0.1962 (3)	0.2839 (4)	−0.2125 (5)	0.087 (2)	0.505 (4)
C22a	0.2366 (4)	0.2119 (4)	−0.1402 (3)	0.0845 (19)	0.505 (4)
C21a	0.2926 (3)	0.1264 (3)	−0.1500 (3)	0.0697 (16)	0.505 (4)
C25a	0.2678 (4)	0.1851 (4)	−0.3045 (3)	0.0885 (16)	0.505 (4)
C24a	0.2117 (3)	0.2705 (4)	−0.2947 (4)	0.0913 (18)	0.505 (4)
Cl1a	0.33847 (19)	0.03850 (16)	−0.06172 (14)	0.1251 (11)	0.505 (4)
C22	0.2702 (4)	0.1535 (6)	−0.1048 (3)	0.102 (3)	0.495 (4)
C21	0.3186 (5)	0.1013 (5)	−0.1539 (5)	0.099 (2)	0.495 (4)
C26	0.3042 (4)	0.1325 (5)	−0.2437 (4)	0.105 (3)	0.495 (4)
C25	0.2414 (4)	0.2158 (5)	−0.2845 (4)	0.096 (2)	0.495 (4)
C24	0.1930 (3)	0.2680 (5)	−0.2354 (5)	0.114 (4)	0.495 (4)
C23	0.2074 (4)	0.2368 (7)	−0.1456 (5)	0.116 (4)	0.495 (4)
H1	0.49103 (12)	0.20753 (16)	0.11468 (13)	0.0718 (5)*
H2	0.54497 (14)	0.2385 (2)	−0.01427 (15)	0.0902 (7)*
H3	0.47373 (15)	0.3879 (2)	−0.12471 (15)	0.0930 (7)*
H4	0.35006 (13)	0.50217 (17)	−0.10163 (12)	0.0753 (5)*
H13	0.26127 (12)	0.07926 (12)	0.11835 (10)	0.0596 (4)*
H14	0.11083 (13)	0.00661 (14)	0.01851 (12)	0.0715 (5)*
H15	−0.02080 (13)	0.13609 (15)	−0.04767 (13)	0.0739 (5)*
H16	0.00360 (11)	0.33571 (15)	−0.01112 (12)	0.0658 (4)*
H7	0.56437 (11)	0.39248 (15)	0.30319 (11)	0.0666 (4)*
H8	0.65159 (13)	0.56362 (17)	0.35682 (13)	0.0783 (5)*
H9	0.56701 (14)	0.74260 (16)	0.32543 (14)	0.0771 (5)*
H10	0.39762 (12)	0.74267 (13)	0.23744 (12)	0.0655 (4)*
H11	0.26290 (11)	0.63378 (12)	0.14127 (11)	0.0599 (4)*
H12	0.25461 (11)	0.55359 (12)	0.23274 (11)	0.0599 (4)*
H5	0.21281 (11)	0.46109 (14)	−0.02333 (10)	0.0618 (4)*
H6	0.29113 (11)	0.56772 (14)	0.02788 (10)	0.0618 (4)*
H18	0.14845 (10)	0.44429 (12)	0.16641 (12)	0.0588 (4)*
H17	0.11778 (10)	0.48431 (12)	0.05062 (12)	0.0588 (4)*
H27	0.3419 (4)	0.0919 (5)	−0.2820 (4)	0.126 (4)*	0.495 (4)
H25	0.2301 (4)	0.2401 (5)	−0.3545 (4)	0.115 (2)*	0.495 (4)
H23	0.1440 (3)	0.3329 (5)	−0.2672 (5)	0.136 (5)*	0.495 (4)
H21	0.1697 (4)	0.2775 (7)	−0.1073 (5)	0.139 (5)*	0.495 (4)
H19	0.2814 (4)	0.1292 (6)	−0.0348 (3)	0.122 (3)*	0.495 (4)
H20	0.2245 (4)	0.2223 (4)	−0.0762 (3)	0.101 (2)*	0.505 (4)
H22	0.1525 (3)	0.3505 (4)	−0.2048 (5)	0.104 (2)*	0.505 (4)
H24	0.1802 (3)	0.3267 (4)	−0.3510 (4)	0.110 (2)*	0.505 (4)
H26	0.2799 (4)	0.1746 (4)	−0.3686 (3)	0.1062 (19)*	0.505 (4)
H28	0.3518 (4)	0.0464 (4)	−0.2399 (4)	0.089 (2)*	0.505 (4)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Fe1	0.04324 (12)	0.03672 (11)	0.03753 (11)	0.00309 (7)	0.01068 (8)	0.00117 (7)
S2	0.0566 (2)	0.0569 (3)	0.0871 (3)	0.01916 (19)	0.0313 (2)	0.0207 (2)
S1	0.1715 (8)	0.1225 (6)	0.0744 (4)	−0.0789 (5)	0.0778 (5)	−0.0436 (4)
N3	0.0426 (6)	0.0504 (7)	0.0420 (6)	0.0057 (5)	0.0149 (5)	−0.0025 (5)
N4	0.0394 (5)	0.0348 (5)	0.0440 (6)	0.0045 (4)	0.0117 (5)	−0.0021 (4)
N5	0.0457 (6)	0.0386 (6)	0.0412 (6)	0.0002 (5)	0.0117 (5)	−0.0013 (5)
N6	0.0447 (6)	0.0410 (6)	0.0408 (6)	−0.0001 (5)	0.0082 (5)	0.0010 (5)
N1	0.0751 (9)	0.0568 (8)	0.0487 (7)	−0.0105 (7)	0.0294 (7)	−0.0050 (6)
N2	0.0670 (9)	0.0550 (8)	0.0643 (9)	0.0190 (7)	0.0130 (7)	0.0150 (7)
C13	0.0413 (7)	0.0424 (7)	0.0464 (7)	−0.0014 (5)	0.0114 (6)	−0.0006 (6)
C19	0.0475 (7)	0.0376 (7)	0.0415 (6)	−0.0018 (5)	0.0125 (6)	−0.0033 (5)
C7	0.0434 (7)	0.0490 (7)	0.0380 (6)	−0.0046 (6)	0.0122 (5)	−0.0025 (6)
C9	0.0618 (9)	0.0379 (7)	0.0454 (7)	−0.0020 (6)	0.0139 (7)	0.0009 (6)
C18	0.0601 (10)	0.0427 (8)	0.0577 (9)	−0.0079 (7)	0.0163 (7)	−0.0079 (6)
C20	0.0488 (8)	0.0380 (7)	0.0596 (9)	0.0043 (6)	0.0144 (7)	−0.0097 (6)
C12	0.0428 (8)	0.0546 (9)	0.0594 (9)	−0.0059 (7)	0.0080 (7)	0.0018 (7)
C8	0.0549 (8)	0.0508 (8)	0.0464 (7)	0.0103 (7)	0.0146 (6)	0.0085 (6)
C2	0.0456 (7)	0.0466 (8)	0.0540 (8)	0.0077 (6)	0.0179 (6)	0.0083 (6)
C14	0.0400 (7)	0.0431 (7)	0.0615 (9)	0.0050 (6)	0.0144 (6)	−0.0047 (6)
C15	0.0476 (8)	0.0569 (9)	0.0516 (8)	0.0013 (7)	0.0038 (6)	0.0033 (7)
C11	0.0570 (10)	0.0573 (10)	0.0610 (10)	−0.0173 (8)	0.0084 (8)	−0.0019 (8)
C1	0.0696 (10)	0.0526 (8)	0.0460 (8)	−0.0191 (7)	0.0236 (7)	−0.0109 (6)
C10	0.0718 (11)	0.0439 (8)	0.0570 (9)	−0.0144 (8)	0.0146 (8)	−0.0033 (7)
C3	0.0509 (8)	0.0698 (11)	0.0614 (10)	0.0123 (8)	0.0227 (7)	−0.0067 (8)
C17	0.0617 (10)	0.0583 (10)	0.0667 (11)	−0.0189 (8)	0.0146 (8)	−0.0113 (8)
C16	0.0503 (9)	0.0716 (12)	0.0615 (10)	−0.0118 (8)	0.0038 (7)	−0.0040 (9)
C6	0.0668 (10)	0.0778 (12)	0.0487 (8)	−0.0071 (9)	0.0262 (8)	0.0040 (8)
C4	0.0608 (11)	0.1001 (15)	0.0754 (12)	0.0064 (11)	0.0374 (10)	−0.0174 (12)
Cl1	0.209 (3)	0.1085 (14)	0.146 (2)	0.0329 (16)	0.0465 (19)	0.0204 (13)
C26a	0.092 (4)	0.073 (3)	0.081 (4)	−0.008 (2)	0.061 (3)	−0.022 (2)
C5	0.0740 (12)	0.1101 (18)	0.0627 (11)	−0.0066 (12)	0.0420 (10)	−0.0073 (11)
C23a	0.071 (4)	0.082 (4)	0.111 (5)	−0.008 (3)	0.037 (3)	−0.023 (4)
C22a	0.082 (4)	0.072 (3)	0.114 (5)	−0.018 (3)	0.053 (4)	−0.031 (3)
C21a	0.088 (3)	0.056 (2)	0.072 (3)	−0.027 (2)	0.036 (3)	−0.018 (2)
C25a	0.092 (4)	0.077 (3)	0.114 (4)	−0.010 (2)	0.058 (3)	−0.014 (2)
C24a	0.056 (3)	0.078 (3)	0.134 (5)	−0.008 (2)	0.026 (3)	−0.019 (3)
Cl1a	0.173 (2)	0.0877 (11)	0.1086 (12)	−0.0222 (12)	0.0405 (12)	0.0145 (9)
C22	0.096 (4)	0.134 (6)	0.101 (4)	−0.053 (4)	0.066 (4)	−0.070 (5)
C21	0.123 (6)	0.089 (5)	0.105 (6)	−0.016 (4)	0.063 (4)	−0.025 (4)
C26	0.113 (7)	0.105 (5)	0.116 (7)	0.016 (5)	0.062 (5)	0.002 (5)
C25	0.068 (3)	0.098 (5)	0.129 (5)	0.011 (3)	0.043 (3)	−0.016 (4)
C24	0.055 (4)	0.105 (5)	0.189 (9)	−0.017 (3)	0.051 (5)	−0.073 (6)
C23	0.066 (4)	0.145 (8)	0.153 (8)	−0.042 (5)	0.058 (4)	−0.092 (7)

Geometric parameters (Å, º)

Fe1—N3	2.2034 (13)	C15—H7	1.0830
Fe1—N4	2.2487 (11)	C11—C10	1.384 (3)
Fe1—N5	2.2143 (12)	C11—H15	1.0830
Fe1—N6	2.2160 (12)	C10—H14	1.0830
Fe1—N1	2.1165 (15)	C3—C4	1.380 (3)
Fe1—N2	2.0516 (14)	C3—H1	1.0830
S2—C2	1.6155 (16)	C17—C16	1.387 (3)
S1—C1	1.594 (2)	C17—H9	1.0830
N3—C7	1.3343 (19)	C16—H8	1.0830
N3—C3	1.3393 (19)	C6—C5	1.381 (3)
N4—C20	1.4763 (17)	C6—H4	1.0830
N4—C8	1.4735 (19)	C4—C5	1.375 (3)
N4—C14	1.4706 (18)	C4—H2	1.0830
N5—C13	1.3408 (18)	Cl1—C21	1.667 (5)
N5—C9	1.3424 (19)	C26a—C21a	1.3900
N6—C19	1.3371 (18)	C26a—C25a	1.3900
N6—C15	1.3343 (19)	C26a—H28	1.0830
N1—C1	1.155 (2)	C5—H3	1.0830
N2—C2	1.164 (2)	C23a—C22a	1.3900
C13—C12	1.387 (2)	C23a—C24a	1.3900
C13—C14	1.505 (2)	C23a—H22	1.0830
C19—C18	1.392 (2)	C22a—C21a	1.3900
C19—C20	1.500 (2)	C22a—H20	1.0830
C7—C8	1.507 (2)	C21a—Cl1a	1.689 (4)
C7—C6	1.391 (2)	C25a—C24a	1.3900
C9—C10	1.386 (2)	C25a—H26	1.0830
C9—H13	1.0830	C24a—H24	1.0830
C18—C17	1.385 (3)	C22—C21	1.3900
C18—H10	1.0830	C22—C23	1.3900
C20—H11	1.0910	C22—H19	1.0830
C20—H12	1.0910	C21—C26	1.3900
C12—C11	1.387 (2)	C26—C25	1.3900
C12—H16	1.0830	C26—H27	1.0830
C8—H5	1.0910	C25—C24	1.3900
C8—H6	1.0910	C25—H25	1.0830
C14—H18	1.0910	C24—C23	1.3900
C14—H17	1.0910	C24—H23	1.0830
C15—C16	1.383 (2)	C23—H21	1.0830
N4—Fe1—N3	77.94 (4)	H17—C14—C13	109.38 (8)
N5—Fe1—N3	89.43 (4)	H17—C14—H18	108.0
N5—Fe1—N4	75.55 (4)	C16—C15—N6	122.89 (16)
N6—Fe1—N3	83.74 (5)	H7—C15—N6	118.56 (9)
N6—Fe1—N4	75.43 (4)	H7—C15—C16	118.56 (11)
N6—Fe1—N5	150.96 (4)	C10—C11—C12	119.02 (16)
N1—Fe1—N3	169.21 (6)	H15—C11—C12	120.49 (10)
N1—Fe1—N4	92.08 (5)	H15—C11—C10	120.49 (10)
N1—Fe1—N5	92.05 (5)	N1—C1—S1	179.38 (16)
N1—Fe1—N6	89.83 (5)	C11—C10—C9	118.70 (16)
N2—Fe1—N3	94.55 (6)	H14—C10—C9	120.65 (10)
N2—Fe1—N4	171.88 (6)	H14—C10—C11	120.65 (10)
N2—Fe1—N5	101.56 (6)	C4—C3—N3	122.77 (19)
N2—Fe1—N6	107.09 (6)	H1—C3—N3	118.62 (10)
N2—Fe1—N1	95.62 (7)	H1—C3—C4	118.62 (13)
C7—N3—Fe1	116.00 (9)	C16—C17—C18	119.08 (16)
C3—N3—Fe1	125.04 (12)	H9—C17—C18	120.46 (10)
C3—N3—C7	118.74 (14)	H9—C17—C16	120.46 (10)
C20—N4—Fe1	105.70 (9)	C17—C16—C15	118.41 (16)
C8—N4—Fe1	110.93 (8)	H8—C16—C15	120.79 (11)
C8—N4—C20	112.03 (12)	H8—C16—C17	120.79 (10)
C14—N4—Fe1	105.93 (9)	C5—C6—C7	119.16 (19)
C14—N4—C20	110.61 (11)	H4—C6—C7	120.42 (11)
C14—N4—C8	111.32 (12)	H4—C6—C5	120.42 (12)
C13—N5—Fe1	114.72 (9)	C5—C4—C3	118.59 (18)
C9—N5—Fe1	126.63 (10)	H2—C4—C3	120.70 (13)
C9—N5—C13	118.65 (13)	H2—C4—C5	120.70 (11)
C19—N6—Fe1	114.81 (9)	C25a—C26a—C21a	120.0
C15—N6—Fe1	126.45 (11)	H28—C26a—C21a	120.0 (2)
C15—N6—C19	118.74 (13)	H28—C26a—C25a	120.0 (2)
C1—N1—Fe1	168.88 (15)	C4—C5—C6	119.12 (18)
C2—N2—Fe1	176.15 (16)	H3—C5—C6	120.44 (12)
C12—C13—N5	122.15 (14)	H3—C5—C4	120.44 (11)
C14—C13—N5	116.18 (13)	C24a—C23a—C22a	120.0
C14—C13—C12	121.62 (14)	H22—C23a—C22a	120.0 (2)
C18—C19—N6	122.11 (14)	H22—C23a—C24a	120.0 (2)
C20—C19—N6	116.24 (12)	C21a—C22a—C23a	120.0
C20—C19—C18	121.56 (14)	H20—C22a—C23a	120.0 (2)
C8—C7—N3	118.54 (13)	H20—C22a—C21a	120.0 (2)
C6—C7—N3	121.62 (15)	C22a—C21a—C26a	120.0
C6—C7—C8	119.79 (15)	Cl1a—C21a—C26a	121.2
C10—C9—N5	122.52 (16)	Cl1a—C21a—C22a	118.8
H13—C9—N5	118.74 (9)	C24a—C25a—C26a	120.0
H13—C9—C10	118.74 (10)	H26—C25a—C26a	120.0 (2)
C17—C18—C19	118.73 (16)	H26—C25a—C24a	120.0 (2)
H10—C18—C19	120.64 (10)	C25a—C24a—C23a	120.0
H10—C18—C17	120.64 (10)	H24—C24a—C23a	120.0 (2)
C19—C20—N4	111.46 (11)	H24—C24a—C25a	120.0 (2)
H11—C20—N4	109.33 (8)	C23—C22—C21	120.0
H11—C20—C19	109.33 (8)	H19—C22—C21	120.0
H12—C20—N4	109.33 (8)	H19—C22—C23	120.0
H12—C20—C19	109.33 (9)	C22—C21—Cl1	117.8 (5)
H12—C20—H11	108.0	C26—C21—Cl1	122.0 (5)
C11—C12—C13	118.96 (16)	C26—C21—C22	120.0
H16—C12—C13	120.52 (10)	C25—C26—C21	120.0
H16—C12—C11	120.52 (10)	H27—C26—C21	120.0 (3)
C7—C8—N4	115.84 (12)	H27—C26—C25	120.0 (3)
H5—C8—N4	108.32 (8)	C24—C25—C26	120.0
H5—C8—C7	108.32 (8)	H25—C25—C26	120.0 (3)
H6—C8—N4	108.32 (8)	H25—C25—C24	120.0 (3)
H6—C8—C7	108.32 (9)	C23—C24—C25	120.0
H6—C8—H5	107.4	H23—C24—C25	120.0 (3)
N2—C2—S2	178.91 (16)	H23—C24—C23	120.0 (3)
C13—C14—N4	111.26 (12)	C24—C23—C22	120.0
H18—C14—N4	109.38 (8)	H21—C23—C22	120.0 (3)
H18—C14—C13	109.38 (9)	H21—C23—C24	120.0 (3)
H17—C14—N4	109.38 (8)
Fe1—N3—C7—C8	−7.36 (12)	C7—N3—C3—C4	−0.32 (18)
Fe1—N3—C7—C6	175.15 (11)	C7—C8—N4—C20	110.01 (14)
Fe1—N3—C3—C4	−174.64 (15)	C7—C8—N4—C14	−125.55 (13)
Fe1—N4—C20—C19	43.49 (9)	C7—C6—C5—C4	−0.1 (2)
Fe1—N4—C8—C7	−7.85 (9)	C9—N5—C13—C12	0.05 (16)
Fe1—N4—C14—C13	−43.58 (9)	C9—N5—C13—C14	177.35 (14)
Fe1—N5—C13—C12	179.29 (11)	C9—C10—C11—C12	0.1 (2)
Fe1—N5—C13—C14	−3.41 (11)	C18—C19—N6—C15	−1.16 (18)
Fe1—N5—C9—C10	−179.63 (13)	C18—C17—C16—C15	−0.9 (2)
Fe1—N6—C19—C18	178.93 (11)	C20—C19—N6—C15	−177.84 (14)
Fe1—N6—C19—C20	2.25 (11)	C20—C19—C18—C17	175.76 (17)
Fe1—N6—C15—C16	−178.00 (14)	C8—C7—N3—C3	177.81 (15)
N3—C7—C8—N4	10.45 (14)	C8—C7—C6—C5	−177.58 (18)
N3—C7—C6—C5	−0.12 (19)	C14—C13—C12—C11	−176.72 (17)
N3—C3—C4—C5	0.1 (2)	C3—N3—C7—C6	0.32 (18)
N4—C20—C19—N6	−32.19 (15)	C3—C4—C5—C6	0.1 (2)
N4—C20—C19—C18	151.11 (13)	Cl1—C21—C22—C23	175.11 (19)
N4—C8—C7—C6	−172.02 (14)	Cl1—C21—C26—C25	−174.90 (19)
N4—C14—C13—N5	33.01 (15)	C26a—C21a—C22a—C23a	−0.0 (4)
N4—C14—C13—C12	−149.67 (13)	C26a—C25a—C24a—C23a	0.0 (4)
N5—C13—C12—C11	0.43 (18)	C23a—C22a—C21a—Cl1a	−178.47 (13)
N5—C9—C10—C11	0.44 (19)	C22a—C23a—C24a—C25a	−0.0 (5)
N6—C19—C18—C17	−0.74 (18)	C22a—C21a—C26a—C25a	0.0 (4)
N6—C15—C16—C17	−1.1 (2)	C21a—C26a—C25a—C24a	−0.0 (5)
C13—N5—C9—C10	−0.50 (16)	C21a—C22a—C23a—C24a	−0.0 (4)
C13—C12—C11—C10	−0.47 (19)	C25a—C26a—C21a—Cl1a	178.43 (14)
C13—C14—N4—C20	−157.66 (13)	C22—C21—C26—C25	−0.0 (6)
C13—C14—N4—C8	77.10 (14)	C22—C23—C24—C25	−0.0 (6)
C19—N6—C15—C16	2.10 (17)	C21—C22—C23—C24	−0.0 (4)
C19—C18—C17—C16	1.7 (2)	C21—C26—C25—C24	0.0 (6)
C19—C20—N4—C8	−77.45 (14)	C26—C21—C22—C23	0.0 (6)
C19—C20—N4—C14	157.71 (13)	C26—C25—C24—C23	0.0 (4)

Bis(thiocyanato-κN)[tris(pyridin-2-ylmethyl)amine-κ⁴N,N',N'',N''']iron(II) fluorobenzene monosolvate (f_100K)

Crystal data

[Fe(NCS)2(C18H18N4)]·C6H5F	F(000) = 1155.072
Mr = 558.49	Dx = 1.447 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
a = 14.2977 (3) Å	Cell parameters from 43965 reflections
b = 12.4994 (3) Å	θ = 2.1–32.3°
c = 15.3500 (3) Å	µ = 0.79 mm^−1
β = 110.853 (2)°	T = 100 K
V = 2563.55 (10) Å^3	Block, red
Z = 4	0.32 × 0.2 × 0.12 mm

Data collection

Rigaku XtaLAB Synergy-R diffractometer with a HyPix-Arc 100 detector	6360 independent reflections
Radiation source: micro-focus sealed X-ray tube, Mova (Mo) X-ray Source	5950 reflections with I ≥ 2σ(I)
Mirror monochromator	Rint = 0.029
Detector resolution: 10.0000 pixels mm^-1	θmax = 28.3°, θmin = 2.2°
ω scans	h = −19→19
Absorption correction: gaussian (CrysAlis PRO; Rigaku OD, 2025)	k = −16→16
Tmin = 0.661, Tmax = 1.000	l = −17→20
71141 measured reflections

Refinement

Refinement on F^2	43 constraints
Least-squares matrix: full	Primary atom site location: dual
R[F^2 > 2σ(F^2)] = 0.048	H-atom parameters constrained
wR(F^2) = 0.122	w = 1/[σ^2(Fo^2) + (0.0496P)^2 + 5.6203P] where P = (Fo^2 + 2Fc^2)/3
S = 1.03	(Δ/σ)max = −0.0002
6360 reflections	Δρmax = 0.97 e Å^−3
325 parameters	Δρmin = −0.73 e Å^−3
0 restraints

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Fe1	0.33711 (2)	0.35051 (3)	0.17835 (2)	0.01670 (9)
S2	0.52417 (5)	0.04242 (5)	0.31555 (4)	0.02621 (14)
S1	0.24383 (6)	0.32660 (7)	0.44461 (5)	0.0394 (2)
N5	0.22450 (14)	0.25690 (16)	0.10462 (12)	0.0191 (4)
N6	0.42681 (14)	0.47014 (16)	0.23861 (12)	0.0191 (4)
N4	0.24703 (14)	0.46878 (16)	0.11000 (13)	0.0190 (4)
N3	0.38953 (14)	0.35494 (16)	0.07590 (13)	0.0190 (4)
N2	0.42420 (15)	0.23313 (17)	0.24108 (13)	0.0215 (4)
N1	0.28461 (15)	0.35224 (17)	0.28048 (13)	0.0223 (4)
F1	0.22173 (17)	0.2780 (2)	−0.36298 (15)	0.0658 (7)
C19	0.37964 (17)	0.56554 (19)	0.22785 (15)	0.0197 (4)
C15	0.52611 (17)	0.4661 (2)	0.28533 (15)	0.0223 (5)
H7	0.56515 (17)	0.3888 (2)	0.29207 (15)	0.0267 (5)*
C13	0.13863 (17)	0.3122 (2)	0.06283 (15)	0.0204 (4)
C18	0.43020 (18)	0.6600 (2)	0.26477 (16)	0.0232 (5)
H10	0.39004 (18)	0.7371 (2)	0.25394 (16)	0.0279 (6)*
C14	0.14299 (17)	0.4288 (2)	0.08630 (16)	0.0222 (4)
H18	0.11819 (17)	0.4412 (2)	0.14641 (16)	0.0266 (5)*
H17	0.09181 (17)	0.4742 (2)	0.02586 (16)	0.0266 (5)*
C7	0.34809 (17)	0.43022 (19)	0.01097 (15)	0.0199 (4)
C12	0.05072 (17)	0.2623 (2)	0.00630 (15)	0.0224 (5)
H16	−0.01788 (17)	0.3095 (2)	−0.02739 (15)	0.0268 (5)*
C20	0.26858 (17)	0.5604 (2)	0.17636 (16)	0.0223 (5)
H11	0.24192 (17)	0.6363 (2)	0.13770 (16)	0.0267 (5)*
H12	0.22921 (17)	0.5492 (2)	0.22638 (16)	0.0267 (5)*
C9	0.22397 (19)	0.15042 (19)	0.09083 (16)	0.0224 (5)
H13	0.29379 (19)	0.10508 (19)	0.12432 (16)	0.0269 (5)*
C2	0.46576 (17)	0.15437 (19)	0.27353 (15)	0.0200 (4)
C10	0.13881 (19)	0.0955 (2)	0.03601 (16)	0.0249 (5)
H14	0.14118 (19)	0.0081 (2)	0.02683 (16)	0.0299 (6)*
C16	0.58110 (18)	0.5570 (2)	0.32550 (16)	0.0246 (5)
H8	0.66225 (18)	0.5511 (2)	0.36469 (16)	0.0296 (6)*
C17	0.53252 (19)	0.6549 (2)	0.31561 (16)	0.0258 (5)
H9	0.57439 (19)	0.7277 (2)	0.34758 (16)	0.0310 (6)*
C3	0.46222 (18)	0.2923 (2)	0.06678 (16)	0.0240 (5)
H1	0.49670 (18)	0.2310 (2)	0.12039 (16)	0.0288 (6)*
C8	0.26797 (18)	0.4982 (2)	0.02413 (15)	0.0227 (5)
H5	0.19816 (18)	0.4896 (2)	−0.03770 (15)	0.0272 (5)*
H6	0.29127 (18)	0.5835 (2)	0.02885 (15)	0.0272 (5)*
C6	0.37704 (18)	0.4436 (2)	−0.06599 (16)	0.0259 (5)
H4	0.34101 (18)	0.5051 (2)	−0.11881 (16)	0.0311 (6)*
C1	0.26732 (19)	0.3430 (2)	0.34873 (16)	0.0246 (5)
C11	0.05067 (19)	0.1520 (2)	−0.00708 (17)	0.0254 (5)
H15	−0.01796 (19)	0.1104 (2)	−0.05099 (17)	0.0305 (6)*
C4	0.49520 (19)	0.3020 (2)	−0.00765 (17)	0.0288 (5)
H2	0.55504 (19)	0.2496 (2)	−0.01298 (17)	0.0345 (6)*
C5	0.4514 (2)	0.3790 (2)	−0.07550 (17)	0.0293 (5)
H3	0.4755 (2)	0.3884 (2)	−0.13578 (17)	0.0352 (6)*
C25	0.2308 (2)	0.2147 (3)	−0.1344 (2)	0.0354 (6)
H22	0.2006 (2)	0.2444 (3)	−0.0820 (2)	0.0425 (7)*
C26	0.2059 (2)	0.2674 (3)	−0.2182 (2)	0.0393 (7)
H23	0.1565 (2)	0.3381 (3)	−0.2339 (2)	0.0472 (8)*
C24	0.2936 (2)	0.1241 (3)	−0.1131 (3)	0.0453 (8)
H21	0.3113 (2)	0.0819 (3)	−0.0460 (3)	0.0544 (9)*
C21	0.2450 (2)	0.2283 (3)	−0.2819 (2)	0.0415 (7)
C22	0.3073 (3)	0.1406 (3)	−0.2645 (3)	0.0490 (9)
H19	0.3363 (3)	0.1115 (3)	−0.3178 (3)	0.0588 (10)*
C23	0.3328 (3)	0.0894 (3)	−0.1795 (3)	0.0523 (9)
H20	0.3846 (3)	0.0207 (3)	−0.1640 (3)	0.0627 (10)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Fe1	0.01753 (16)	0.02264 (17)	0.01050 (15)	0.00244 (12)	0.00569 (11)	0.00041 (11)
S2	0.0265 (3)	0.0259 (3)	0.0284 (3)	0.0055 (2)	0.0125 (2)	0.0076 (2)
S1	0.0565 (5)	0.0496 (4)	0.0208 (3)	−0.0276 (4)	0.0245 (3)	−0.0133 (3)
N5	0.0206 (9)	0.0238 (10)	0.0126 (8)	0.0013 (7)	0.0057 (7)	−0.0003 (7)
N6	0.0196 (9)	0.0253 (10)	0.0127 (8)	0.0014 (7)	0.0060 (7)	−0.0002 (7)
N4	0.0185 (9)	0.0239 (10)	0.0143 (8)	0.0027 (7)	0.0056 (7)	−0.0019 (7)
N3	0.0197 (9)	0.0257 (10)	0.0125 (8)	0.0015 (7)	0.0070 (7)	−0.0006 (7)
N2	0.0227 (9)	0.0246 (10)	0.0163 (9)	0.0049 (8)	0.0060 (7)	0.0034 (7)
N1	0.0258 (10)	0.0296 (10)	0.0138 (9)	−0.0018 (8)	0.0100 (7)	−0.0007 (7)
F1	0.0568 (13)	0.101 (2)	0.0423 (11)	−0.0182 (13)	0.0206 (10)	0.0003 (12)
C19	0.0203 (10)	0.0257 (11)	0.0129 (9)	0.0015 (9)	0.0055 (8)	−0.0013 (8)
C15	0.0202 (10)	0.0296 (12)	0.0159 (10)	0.0026 (9)	0.0050 (8)	0.0013 (9)
C13	0.0197 (10)	0.0267 (12)	0.0157 (9)	0.0008 (9)	0.0073 (8)	−0.0012 (8)
C18	0.0258 (12)	0.0253 (12)	0.0180 (10)	−0.0000 (9)	0.0070 (9)	−0.0022 (9)
C14	0.0176 (10)	0.0267 (12)	0.0213 (11)	0.0046 (9)	0.0059 (8)	−0.0022 (9)
C7	0.0203 (10)	0.0264 (11)	0.0133 (9)	0.0007 (8)	0.0065 (8)	−0.0012 (8)
C12	0.0201 (11)	0.0298 (12)	0.0173 (10)	−0.0017 (9)	0.0068 (8)	0.0000 (9)
C20	0.0204 (10)	0.0262 (12)	0.0185 (10)	0.0032 (9)	0.0049 (8)	−0.0034 (9)
C9	0.0268 (12)	0.0240 (11)	0.0170 (10)	0.0014 (9)	0.0084 (9)	0.0006 (8)
C2	0.0198 (10)	0.0254 (11)	0.0152 (9)	0.0014 (9)	0.0067 (8)	0.0012 (8)
C10	0.0315 (12)	0.0230 (12)	0.0208 (11)	−0.0022 (10)	0.0101 (9)	−0.0001 (9)
C16	0.0212 (11)	0.0333 (13)	0.0180 (10)	−0.0013 (10)	0.0051 (8)	−0.0006 (9)
C17	0.0251 (12)	0.0334 (13)	0.0184 (10)	−0.0040 (10)	0.0072 (9)	−0.0049 (9)
C3	0.0227 (11)	0.0341 (13)	0.0179 (10)	0.0055 (9)	0.0107 (9)	−0.0006 (9)
C8	0.0249 (11)	0.0282 (12)	0.0147 (10)	0.0051 (9)	0.0067 (8)	0.0045 (9)
C6	0.0274 (12)	0.0376 (14)	0.0144 (10)	−0.0016 (10)	0.0094 (9)	0.0013 (9)
C1	0.0294 (12)	0.0324 (13)	0.0151 (10)	−0.0097 (10)	0.0117 (9)	−0.0049 (9)
C11	0.0262 (12)	0.0305 (13)	0.0198 (11)	−0.0057 (10)	0.0087 (9)	−0.0015 (9)
C4	0.0259 (12)	0.0441 (15)	0.0209 (11)	0.0031 (11)	0.0142 (9)	−0.0051 (10)
C5	0.0296 (12)	0.0447 (15)	0.0183 (11)	−0.0006 (11)	0.0143 (10)	−0.0019 (10)
C25	0.0323 (13)	0.0455 (16)	0.0337 (14)	−0.0087 (12)	0.0180 (11)	−0.0122 (12)
C26	0.0235 (12)	0.0553 (19)	0.0415 (16)	−0.0069 (12)	0.0144 (11)	−0.0147 (14)
C24	0.0405 (16)	0.0502 (19)	0.0482 (18)	−0.0063 (14)	0.0195 (14)	−0.0113 (15)
C21	0.0361 (15)	0.059 (2)	0.0327 (14)	−0.0140 (14)	0.0169 (12)	−0.0126 (14)
C22	0.0463 (18)	0.055 (2)	0.056 (2)	−0.0064 (15)	0.0299 (16)	−0.0273 (17)
C23	0.0497 (19)	0.0468 (19)	0.068 (2)	0.0001 (15)	0.0303 (18)	−0.0102 (17)

Geometric parameters (Å, º)

Fe1—N5	1.986 (2)	C12—H16	1.1030
Fe1—N6	1.973 (2)	C12—C11	1.393 (4)
Fe1—N4	1.996 (2)	C20—H11	1.1110
Fe1—N3	1.9691 (19)	C20—H12	1.1110
Fe1—N2	1.943 (2)	C9—H13	1.1030
Fe1—N1	1.965 (2)	C9—C10	1.390 (3)
S2—C2	1.640 (2)	C10—H14	1.1030
S1—C1	1.635 (2)	C10—C11	1.390 (4)
N5—C13	1.355 (3)	C16—H8	1.1030
N5—C9	1.347 (3)	C16—C17	1.389 (4)
N6—C19	1.351 (3)	C17—H9	1.1030
N6—C15	1.344 (3)	C3—H1	1.1030
N4—C14	1.486 (3)	C3—C4	1.388 (3)
N4—C20	1.491 (3)	C8—H5	1.1110
N4—C8	1.498 (3)	C8—H6	1.1110
N3—C7	1.345 (3)	C6—H4	1.1030
N3—C3	1.348 (3)	C6—C5	1.383 (4)
N2—C2	1.166 (3)	C11—H15	1.1030
N1—C1	1.165 (3)	C4—H2	1.1030
F1—C21	1.323 (4)	C4—C5	1.393 (4)
C19—C18	1.395 (3)	C5—H3	1.1030
C19—C20	1.502 (3)	C25—H22	1.1030
C15—H7	1.1030	C25—C26	1.375 (5)
C15—C16	1.393 (3)	C25—C24	1.410 (5)
C13—C14	1.498 (3)	C26—H23	1.1030
C13—C12	1.395 (3)	C26—C21	1.377 (4)
C18—H10	1.1030	C24—H21	1.1030
C18—C17	1.393 (3)	C24—C23	1.397 (5)
C14—H18	1.1110	C21—C22	1.377 (5)
C14—H17	1.1110	C22—H19	1.1030
C7—C8	1.497 (3)	C22—C23	1.379 (6)
C7—C6	1.394 (3)	C23—H20	1.1030
N6—Fe1—N5	166.79 (8)	H11—C20—C19	110.03 (13)
N4—Fe1—N5	84.05 (8)	H12—C20—N4	110.03 (12)
N4—Fe1—N6	82.83 (8)	H12—C20—C19	110.03 (12)
N3—Fe1—N5	91.34 (8)	H12—C20—H11	108.4
N3—Fe1—N6	89.11 (8)	H13—C9—N5	118.73 (14)
N3—Fe1—N4	85.25 (8)	C10—C9—N5	122.5 (2)
N2—Fe1—N5	94.82 (8)	C10—C9—H13	118.73 (15)
N2—Fe1—N6	98.34 (8)	N2—C2—S2	178.0 (2)
N2—Fe1—N4	178.16 (8)	H14—C10—C9	120.41 (15)
N2—Fe1—N3	93.33 (8)	C11—C10—C9	119.2 (2)
N1—Fe1—N5	89.92 (8)	C11—C10—H14	120.41 (15)
N1—Fe1—N6	89.24 (8)	H8—C16—C15	120.39 (14)
N1—Fe1—N4	93.04 (8)	C17—C16—C15	119.2 (2)
N1—Fe1—N3	177.76 (9)	C17—C16—H8	120.39 (14)
N1—Fe1—N2	88.41 (8)	C16—C17—C18	119.1 (2)
C13—N5—Fe1	112.56 (16)	H9—C17—C18	120.46 (15)
C9—N5—Fe1	129.02 (17)	H9—C17—C16	120.46 (14)
C9—N5—C13	118.4 (2)	H1—C3—N3	118.83 (13)
C19—N6—Fe1	113.50 (15)	C4—C3—N3	122.3 (2)
C15—N6—Fe1	127.50 (17)	C4—C3—H1	118.83 (16)
C15—N6—C19	119.0 (2)	C7—C8—N4	112.42 (18)
C14—N4—Fe1	106.39 (14)	H5—C8—N4	109.12 (12)
C20—N4—Fe1	105.81 (13)	H5—C8—C7	109.12 (12)
C20—N4—C14	111.78 (17)	H6—C8—N4	109.12 (12)
C8—N4—Fe1	110.54 (14)	H6—C8—C7	109.12 (13)
C8—N4—C14	111.30 (17)	H6—C8—H5	107.9
C8—N4—C20	110.79 (19)	H4—C6—C7	120.31 (15)
C7—N3—Fe1	114.76 (15)	C5—C6—C7	119.4 (2)
C3—N3—Fe1	126.39 (16)	C5—C6—H4	120.31 (15)
C3—N3—C7	118.8 (2)	N1—C1—S1	178.5 (2)
C2—N2—Fe1	171.22 (19)	C10—C11—C12	118.7 (2)
C1—N1—Fe1	168.7 (2)	H15—C11—C12	120.66 (15)
C18—C19—N6	122.2 (2)	H15—C11—C10	120.66 (15)
C20—C19—N6	114.5 (2)	H2—C4—C3	120.60 (16)
C20—C19—C18	123.2 (2)	C5—C4—C3	118.8 (2)
H7—C15—N6	119.06 (14)	C5—C4—H2	120.60 (14)
C16—C15—N6	121.9 (2)	C4—C5—C6	118.9 (2)
C16—C15—H7	119.06 (14)	H3—C5—C6	120.57 (15)
C14—C13—N5	115.4 (2)	H3—C5—C4	120.57 (14)
C12—C13—N5	122.1 (2)	C26—C25—H22	118.90 (18)
C12—C13—C14	122.4 (2)	C24—C25—H22	118.90 (19)
H10—C18—C19	120.73 (14)	C24—C25—C26	122.2 (3)
C17—C18—C19	118.5 (2)	H23—C26—C25	121.33 (18)
C17—C18—H10	120.73 (15)	C21—C26—C25	117.3 (3)
C13—C14—N4	109.78 (18)	C21—C26—H23	121.3 (2)
H18—C14—N4	109.71 (11)	H21—C24—C25	121.04 (19)
H18—C14—C13	109.71 (12)	C23—C24—C25	117.9 (3)
H17—C14—N4	109.71 (12)	C23—C24—H21	121.0 (2)
H17—C14—C13	109.71 (12)	C26—C21—F1	118.1 (3)
H17—C14—H18	108.2	C22—C21—F1	119.1 (3)
C8—C7—N3	116.99 (19)	C22—C21—C26	122.8 (3)
C6—C7—N3	121.8 (2)	H19—C22—C21	120.4 (2)
C6—C7—C8	121.2 (2)	C23—C22—C21	119.2 (3)
H16—C12—C13	120.42 (14)	C23—C22—H19	120.4 (2)
C11—C12—C13	119.2 (2)	C22—C23—C24	120.4 (4)
C11—C12—H16	120.42 (15)	H20—C23—C24	119.8 (2)
C19—C20—N4	108.35 (18)	H20—C23—C22	119.8 (2)
H11—C20—N4	110.03 (12)
Fe1—N5—C13—C14	−4.83 (16)	C19—C20—N4—C14	155.89 (18)
Fe1—N5—C13—C12	178.85 (14)	C19—C20—N4—C8	−79.3 (2)
Fe1—N5—C9—C10	−179.22 (19)	C15—N6—C19—C18	−0.9 (2)
Fe1—N6—C19—C18	−179.55 (15)	C15—N6—C19—C20	−178.8 (2)
Fe1—N6—C19—C20	2.62 (16)	C15—C16—C17—C18	−0.8 (3)
Fe1—N6—C15—C16	−179.52 (18)	C13—N5—C9—C10	−0.4 (2)
Fe1—N4—C14—C13	−36.44 (14)	C13—C14—N4—C20	−151.48 (18)
Fe1—N4—C20—C19	40.49 (14)	C13—C14—N4—C8	84.0 (2)
Fe1—N4—C8—C7	1.46 (15)	C13—C12—C11—C10	−0.5 (3)
Fe1—N3—C7—C8	−0.93 (18)	C14—N4—C8—C7	−116.54 (19)
Fe1—N3—C7—C6	−179.97 (16)	C14—C13—N5—C9	176.15 (19)
Fe1—N3—C3—C4	−179.3 (2)	C14—C13—C12—C11	−175.5 (2)
N5—C13—C14—N4	28.2 (2)	C7—N3—C3—C4	−0.6 (3)
N5—C13—C12—C11	0.6 (3)	C7—C8—N4—C20	118.4 (2)
N5—C9—C10—C11	0.5 (3)	C7—C6—C5—C4	0.1 (3)
N6—C19—C18—C17	−1.0 (3)	C12—C13—N5—C9	−0.2 (3)
N6—C19—C20—N4	−29.3 (2)	C12—C11—C10—C9	−0.0 (3)
N6—C15—C16—C17	−1.2 (3)	C20—C19—C18—C17	176.6 (2)
N4—C14—C13—C12	−155.51 (17)	C3—N3—C7—C8	−179.8 (2)
N4—C20—C19—C18	152.89 (18)	C3—N3—C7—C6	1.2 (3)
N4—C8—C7—N3	−0.4 (2)	C3—C4—C5—C6	0.4 (3)
N4—C8—C7—C6	178.66 (19)	C8—C7—C6—C5	−180.0 (2)
N3—C7—C6—C5	−1.0 (3)	C25—C26—C21—C22	−0.3 (3)
N3—C3—C4—C5	−0.2 (3)	C25—C24—C23—C22	−2.4 (4)
F1—C21—C26—C25	180.0 (3)	C26—C25—C24—C23	1.5 (3)
F1—C21—C22—C23	179.1 (3)	C26—C21—C22—C23	−0.6 (4)
C19—N6—C15—C16	2.1 (2)	C24—C25—C26—C21	−0.1 (3)
C19—C18—C17—C16	1.9 (3)	C24—C23—C22—C21	2.0 (4)

Bis(thiocyanato-κN)[tris(pyridin-2-ylmethyl)amine-κ⁴N,N',N'',N''']iron(II) fluorobenzene monosolvate (f_120K)

Crystal data

[Fe(NCS)2(C18H18N4)]·C6H5F	F(000) = 1155.072
Mr = 558.49	Dx = 1.442 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
a = 14.3180 (3) Å	Cell parameters from 43288 reflections
b = 12.5119 (3) Å	θ = 2.1–32.4°
c = 15.3591 (3) Å	µ = 0.78 mm^−1
β = 110.824 (2)°	T = 120 K
V = 2571.77 (10) Å^3	Block, red
Z = 4	0.32 × 0.2 × 0.12 mm

Data collection

Rigaku XtaLAB Synergy-R diffractometer with a HyPix-Arc 100 detector	6382 independent reflections
Radiation source: micro-focus sealed X-ray tube, Mova (Mo) X-ray Source	5941 reflections with I ≥ 2σ(I)
Mirror monochromator	Rint = 0.029
Detector resolution: 10.0000 pixels mm^-1	θmax = 28.3°, θmin = 2.2°
ω scans	h = −19→19
Absorption correction: gaussian (CrysAlis PRO; Rigaku OD, 2025)	k = −16→16
Tmin = 0.660, Tmax = 1.000	l = −17→20
72319 measured reflections

Refinement

Refinement on F^2	43 constraints
Least-squares matrix: full	Primary atom site location: dual
R[F^2 > 2σ(F^2)] = 0.048	H-atom parameters constrained
wR(F^2) = 0.130	w = 1/[σ^2(Fo^2) + (0.0664P)^2 + 5.3461P] where P = (Fo^2 + 2Fc^2)/3
S = 0.96	(Δ/σ)max = 0.0004
6382 reflections	Δρmax = 0.92 e Å^−3
325 parameters	Δρmin = −0.72 e Å^−3
0 restraints

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Fe1	0.33700 (2)	0.35020 (3)	0.17853 (2)	0.01873 (10)
S2	0.52429 (5)	0.04299 (5)	0.31600 (5)	0.02953 (15)
S1	0.24437 (7)	0.32609 (7)	0.44486 (5)	0.0439 (2)
N5	0.22449 (14)	0.25674 (16)	0.10491 (12)	0.0212 (4)
N6	0.42651 (14)	0.46980 (16)	0.23866 (12)	0.0213 (4)
N4	0.24707 (14)	0.46826 (16)	0.11027 (13)	0.0211 (4)
N3	0.38920 (14)	0.35467 (16)	0.07609 (13)	0.0215 (4)
N2	0.42402 (15)	0.23314 (17)	0.24117 (13)	0.0241 (4)
N1	0.28470 (15)	0.35186 (16)	0.28063 (13)	0.0245 (4)
F1	0.22214 (18)	0.2772 (3)	−0.36262 (16)	0.0769 (8)
C19	0.37940 (17)	0.56496 (19)	0.22775 (14)	0.0218 (4)
C13	0.13875 (17)	0.31173 (19)	0.06322 (15)	0.0221 (4)
C15	0.52554 (17)	0.4661 (2)	0.28525 (15)	0.0250 (5)
H7	0.56450 (17)	0.3888 (2)	0.29216 (15)	0.0300 (6)*
C7	0.34788 (17)	0.43006 (19)	0.01125 (14)	0.0220 (4)
C18	0.42996 (19)	0.6595 (2)	0.26436 (16)	0.0260 (5)
H10	0.38987 (19)	0.7365 (2)	0.25330 (16)	0.0312 (6)*
C14	0.14309 (16)	0.4284 (2)	0.08669 (16)	0.0245 (4)
H18	0.11839 (16)	0.4409 (2)	0.14682 (16)	0.0293 (5)*
H17	0.09198 (16)	0.4738 (2)	0.02632 (16)	0.0293 (5)*
C20	0.26859 (17)	0.5599 (2)	0.17656 (16)	0.0253 (5)
H11	0.24191 (17)	0.6357 (2)	0.13793 (16)	0.0303 (6)*
H12	0.22938 (17)	0.5487 (2)	0.22667 (16)	0.0303 (6)*
C2	0.46579 (17)	0.15464 (19)	0.27380 (15)	0.0222 (4)
C9	0.22409 (19)	0.15045 (19)	0.09106 (16)	0.0248 (5)
H13	0.29385 (19)	0.10519 (19)	0.12436 (16)	0.0297 (6)*
C10	0.13878 (19)	0.0955 (2)	0.03619 (16)	0.0280 (5)
H14	0.14104 (19)	0.0083 (2)	0.02691 (16)	0.0336 (6)*
C12	0.05111 (17)	0.2619 (2)	0.00680 (15)	0.0252 (5)
H16	−0.01742 (17)	0.3090 (2)	−0.02687 (15)	0.0302 (6)*
C3	0.46204 (18)	0.2923 (2)	0.06696 (16)	0.0268 (5)
H1	0.49666 (18)	0.2312 (2)	0.12058 (16)	0.0322 (6)*
C6	0.37668 (19)	0.4435 (2)	−0.06563 (16)	0.0290 (5)
H4	0.34051 (19)	0.5048 (2)	−0.11850 (16)	0.0348 (6)*
C17	0.53215 (19)	0.6545 (2)	0.31516 (17)	0.0289 (5)
H9	0.57395 (19)	0.7272 (2)	0.34703 (17)	0.0347 (6)*
C8	0.26772 (18)	0.4976 (2)	0.02438 (15)	0.0253 (5)
H5	0.19800 (18)	0.4886 (2)	−0.03730 (15)	0.0304 (6)*
H6	0.29062 (18)	0.5829 (2)	0.02886 (15)	0.0304 (6)*
C16	0.58057 (18)	0.5566 (2)	0.32506 (16)	0.0282 (5)
H8	0.66163 (18)	0.5507 (2)	0.36399 (16)	0.0339 (6)*
C11	0.05125 (19)	0.1519 (2)	−0.00646 (17)	0.0284 (5)
H15	−0.01728 (19)	0.1103 (2)	−0.05026 (17)	0.0341 (6)*
C1	0.26747 (19)	0.3425 (2)	0.34893 (17)	0.0274 (5)
C4	0.4950 (2)	0.3020 (2)	−0.00730 (18)	0.0324 (6)
H2	0.5546 (2)	0.2497 (2)	−0.01274 (18)	0.0389 (7)*
C5	0.4512 (2)	0.3792 (2)	−0.07497 (17)	0.0332 (6)
H3	0.4756 (2)	0.3888 (2)	−0.13505 (17)	0.0398 (7)*
C25	0.2308 (2)	0.2144 (3)	−0.1344 (2)	0.0404 (7)
H22	0.2005 (2)	0.2438 (3)	−0.0822 (2)	0.0485 (8)*
C26	0.2059 (2)	0.2671 (3)	−0.2184 (2)	0.0437 (7)
H23	0.1566 (2)	0.3376 (3)	−0.2341 (2)	0.0525 (9)*
C24	0.2936 (3)	0.1240 (3)	−0.1132 (3)	0.0517 (8)
H21	0.3114 (3)	0.0818 (3)	−0.0461 (3)	0.0620 (10)*
C21	0.2453 (2)	0.2280 (3)	−0.2817 (2)	0.0474 (8)
C22	0.3074 (3)	0.1408 (3)	−0.2645 (3)	0.0558 (10)
H19	0.3366 (3)	0.1120 (3)	−0.3177 (3)	0.0670 (12)*
C23	0.3326 (3)	0.0897 (3)	−0.1798 (3)	0.0604 (10)
H20	0.3841 (3)	0.0209 (3)	−0.1644 (3)	0.0725 (12)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Fe1	0.01977 (16)	0.02475 (18)	0.01233 (15)	0.00299 (11)	0.00651 (11)	0.00054 (11)
S2	0.0297 (3)	0.0288 (3)	0.0325 (3)	0.0062 (2)	0.0139 (2)	0.0086 (2)
S1	0.0640 (5)	0.0541 (4)	0.0237 (3)	−0.0300 (4)	0.0279 (3)	−0.0144 (3)
N5	0.0234 (9)	0.0255 (9)	0.0152 (8)	0.0017 (7)	0.0075 (7)	−0.0004 (7)
N6	0.0222 (9)	0.0277 (10)	0.0141 (8)	0.0013 (7)	0.0065 (7)	0.0002 (7)
N4	0.0207 (9)	0.0259 (10)	0.0165 (8)	0.0031 (7)	0.0065 (7)	−0.0022 (7)
N3	0.0227 (9)	0.0282 (10)	0.0146 (8)	0.0016 (7)	0.0081 (7)	−0.0001 (7)
N2	0.0242 (9)	0.0288 (10)	0.0181 (8)	0.0060 (8)	0.0061 (7)	0.0039 (7)
N1	0.0283 (10)	0.0317 (10)	0.0159 (9)	−0.0019 (8)	0.0109 (7)	−0.0015 (7)
F1	0.0655 (15)	0.119 (2)	0.0487 (12)	−0.0218 (15)	0.0237 (11)	0.0003 (13)
C19	0.0228 (10)	0.0271 (11)	0.0151 (9)	0.0019 (8)	0.0061 (8)	−0.0008 (8)
C13	0.0213 (10)	0.0278 (11)	0.0181 (9)	0.0009 (9)	0.0080 (8)	−0.0010 (8)
C15	0.0221 (10)	0.0331 (12)	0.0183 (10)	0.0032 (9)	0.0053 (8)	0.0014 (9)
C7	0.0235 (10)	0.0282 (11)	0.0144 (9)	0.0006 (8)	0.0070 (8)	−0.0004 (8)
C18	0.0290 (12)	0.0280 (12)	0.0205 (10)	−0.0000 (9)	0.0083 (9)	−0.0020 (9)
C14	0.0200 (10)	0.0283 (12)	0.0244 (11)	0.0046 (8)	0.0072 (8)	−0.0026 (9)
C20	0.0241 (11)	0.0288 (12)	0.0212 (10)	0.0039 (9)	0.0060 (8)	−0.0039 (9)
C2	0.0218 (10)	0.0282 (12)	0.0168 (9)	0.0016 (8)	0.0074 (8)	0.0014 (8)
C9	0.0307 (12)	0.0251 (11)	0.0191 (10)	0.0022 (9)	0.0097 (9)	0.0008 (8)
C10	0.0358 (13)	0.0255 (12)	0.0232 (11)	−0.0027 (10)	0.0111 (10)	−0.0002 (9)
C12	0.0229 (11)	0.0329 (13)	0.0197 (10)	−0.0018 (9)	0.0075 (8)	0.0001 (9)
C3	0.0249 (11)	0.0376 (13)	0.0211 (10)	0.0049 (10)	0.0119 (9)	−0.0007 (9)
C6	0.0317 (12)	0.0405 (14)	0.0167 (10)	−0.0011 (10)	0.0108 (9)	0.0018 (9)
C17	0.0276 (12)	0.0359 (14)	0.0220 (11)	−0.0037 (10)	0.0074 (9)	−0.0046 (9)
C8	0.0278 (11)	0.0310 (12)	0.0167 (10)	0.0058 (9)	0.0072 (8)	0.0047 (9)
C16	0.0241 (11)	0.0370 (13)	0.0212 (10)	−0.0015 (10)	0.0052 (9)	−0.0010 (9)
C11	0.0300 (12)	0.0329 (13)	0.0229 (11)	−0.0064 (10)	0.0101 (9)	−0.0024 (9)
C1	0.0325 (12)	0.0355 (13)	0.0176 (10)	−0.0105 (10)	0.0129 (9)	−0.0053 (9)
C4	0.0298 (12)	0.0497 (16)	0.0234 (11)	0.0038 (11)	0.0164 (10)	−0.0052 (11)
C5	0.0343 (13)	0.0501 (16)	0.0209 (11)	−0.0013 (12)	0.0169 (10)	−0.0023 (11)
C25	0.0364 (14)	0.0520 (18)	0.0383 (15)	−0.0104 (13)	0.0200 (12)	−0.0151 (13)
C26	0.0264 (13)	0.060 (2)	0.0471 (17)	−0.0076 (13)	0.0161 (12)	−0.0165 (15)
C24	0.0460 (17)	0.056 (2)	0.057 (2)	−0.0083 (15)	0.0233 (16)	−0.0136 (17)
C21	0.0397 (16)	0.071 (2)	0.0364 (15)	−0.0176 (15)	0.0193 (13)	−0.0150 (15)
C22	0.053 (2)	0.063 (2)	0.063 (2)	−0.0087 (17)	0.0345 (18)	−0.0322 (19)
C23	0.057 (2)	0.051 (2)	0.083 (3)	−0.0011 (17)	0.036 (2)	−0.013 (2)

Geometric parameters (Å, º)

Fe1—N5	1.986 (2)	C20—H11	1.1110
Fe1—N6	1.973 (2)	C20—H12	1.1110
Fe1—N4	1.9949 (19)	C9—H13	1.1030
Fe1—N3	1.9681 (19)	C9—C10	1.394 (3)
Fe1—N2	1.942 (2)	C10—H14	1.1030
Fe1—N1	1.963 (2)	C10—C11	1.383 (4)
S2—C2	1.639 (2)	C12—H16	1.1030
S1—C1	1.634 (2)	C12—C11	1.392 (4)
N5—C13	1.353 (3)	C3—H1	1.1030
N5—C9	1.346 (3)	C3—C4	1.386 (3)
N6—C19	1.349 (3)	C6—H4	1.1030
N6—C15	1.343 (3)	C6—C5	1.385 (4)
N4—C14	1.487 (3)	C17—H9	1.1030
N4—C20	1.491 (3)	C17—C16	1.389 (4)
N4—C8	1.497 (3)	C8—H5	1.1110
N3—C7	1.346 (3)	C8—H6	1.1110
N3—C3	1.350 (3)	C16—H8	1.1030
N2—C2	1.166 (3)	C11—H15	1.1030
N1—C1	1.166 (3)	C4—H2	1.1030
F1—C21	1.319 (4)	C4—C5	1.393 (4)
C19—C18	1.396 (3)	C5—H3	1.1030
C19—C20	1.501 (3)	C25—H22	1.1030
C13—C14	1.500 (3)	C25—C26	1.377 (5)
C13—C12	1.393 (3)	C25—C24	1.409 (5)
C15—H7	1.1030	C26—H23	1.1030
C15—C16	1.390 (3)	C26—C21	1.376 (4)
C7—C6	1.392 (3)	C24—H21	1.1030
C7—C8	1.496 (3)	C24—C23	1.395 (5)
C18—H10	1.1030	C21—C22	1.372 (5)
C18—C17	1.393 (3)	C22—H19	1.1030
C14—H18	1.1110	C22—C23	1.378 (6)
C14—H17	1.1110	C23—H20	1.1030
N6—Fe1—N5	166.71 (8)	H12—C20—H11	108.4
N4—Fe1—N5	83.99 (8)	N2—C2—S2	178.0 (2)
N4—Fe1—N6	82.81 (8)	H13—C9—N5	118.79 (14)
N3—Fe1—N5	91.34 (8)	C10—C9—N5	122.4 (2)
N3—Fe1—N6	89.11 (8)	C10—C9—H13	118.79 (15)
N3—Fe1—N4	85.20 (8)	H14—C10—C9	120.44 (15)
N2—Fe1—N5	94.92 (8)	C11—C10—C9	119.1 (2)
N2—Fe1—N6	98.31 (8)	C11—C10—H14	120.44 (15)
N2—Fe1—N4	178.16 (8)	H16—C12—C13	120.47 (14)
N2—Fe1—N3	93.35 (8)	C11—C12—C13	119.1 (2)
N1—Fe1—N5	89.91 (8)	C11—C12—H16	120.47 (15)
N1—Fe1—N6	89.25 (8)	H1—C3—N3	118.79 (13)
N1—Fe1—N4	93.08 (8)	C4—C3—N3	122.4 (2)
N1—Fe1—N3	177.76 (9)	C4—C3—H1	118.79 (16)
N1—Fe1—N2	88.40 (8)	H4—C6—C7	120.36 (15)
C13—N5—Fe1	112.69 (16)	C5—C6—C7	119.3 (2)
C9—N5—Fe1	128.93 (17)	C5—C6—H4	120.36 (15)
C9—N5—C13	118.4 (2)	H9—C17—C18	120.51 (15)
C19—N6—Fe1	113.47 (15)	C16—C17—C18	119.0 (2)
C15—N6—Fe1	127.62 (17)	C16—C17—H9	120.51 (14)
C15—N6—C19	118.9 (2)	C7—C8—N4	112.44 (18)
C14—N4—Fe1	106.45 (14)	H5—C8—N4	109.11 (12)
C20—N4—Fe1	105.82 (13)	H5—C8—C7	109.11 (12)
C20—N4—C14	111.71 (17)	H6—C8—N4	109.11 (12)
C8—N4—Fe1	110.61 (14)	H6—C8—C7	109.11 (13)
C8—N4—C14	111.21 (17)	H6—C8—H5	107.8
C8—N4—C20	110.82 (19)	C17—C16—C15	119.1 (2)
C7—N3—Fe1	114.80 (15)	H8—C16—C15	120.43 (14)
C3—N3—Fe1	126.42 (16)	H8—C16—C17	120.43 (14)
C3—N3—C7	118.8 (2)	C12—C11—C10	118.9 (2)
C2—N2—Fe1	171.4 (2)	H15—C11—C10	120.56 (15)
C1—N1—Fe1	168.6 (2)	H15—C11—C12	120.56 (15)
C18—C19—N6	122.2 (2)	N1—C1—S1	178.5 (2)
C20—C19—N6	114.6 (2)	H2—C4—C3	120.63 (16)
C20—C19—C18	123.1 (2)	C5—C4—C3	118.7 (2)
C14—C13—N5	115.3 (2)	C5—C4—H2	120.63 (15)
C12—C13—N5	122.1 (2)	C4—C5—C6	119.0 (2)
C12—C13—C14	122.4 (2)	H3—C5—C6	120.52 (15)
H7—C15—N6	118.92 (14)	H3—C5—C4	120.52 (15)
C16—C15—N6	122.2 (2)	C26—C25—H22	118.91 (19)
C16—C15—H7	118.92 (14)	C24—C25—H22	118.9 (2)
C6—C7—N3	121.8 (2)	C24—C25—C26	122.2 (3)
C8—C7—N3	116.91 (19)	H23—C26—C25	121.39 (19)
C8—C7—C6	121.2 (2)	C21—C26—C25	117.2 (3)
H10—C18—C19	120.71 (14)	C21—C26—H23	121.4 (2)
C17—C18—C19	118.6 (2)	H21—C24—C25	121.1 (2)
C17—C18—H10	120.71 (15)	C23—C24—C25	117.8 (4)
C13—C14—N4	109.70 (18)	C23—C24—H21	121.1 (3)
H18—C14—N4	109.73 (11)	C26—C21—F1	118.1 (4)
H18—C14—C13	109.73 (12)	C22—C21—F1	118.8 (3)
H17—C14—N4	109.73 (12)	C22—C21—C26	123.1 (3)
H17—C14—C13	109.73 (12)	H19—C22—C21	120.5 (2)
H17—C14—H18	108.2	C23—C22—C21	119.0 (3)
C19—C20—N4	108.25 (18)	C23—C22—H19	120.5 (2)
H11—C20—N4	110.05 (12)	C22—C23—C24	120.7 (4)
H11—C20—C19	110.05 (13)	H20—C23—C24	119.6 (3)
H12—C20—N4	110.05 (12)	H20—C23—C22	119.6 (2)
H12—C20—C19	110.05 (12)
Fe1—N5—C13—C14	−4.81 (16)	C19—C20—N4—C14	155.98 (18)
Fe1—N5—C13—C12	178.79 (14)	C19—C20—N4—C8	−79.4 (2)
Fe1—N5—C9—C10	−179.22 (19)	C13—N5—C9—C10	−0.5 (2)
Fe1—N6—C19—C18	−179.35 (15)	C13—C14—N4—C20	−151.53 (18)
Fe1—N6—C19—C20	2.81 (16)	C13—C14—N4—C8	84.1 (2)
Fe1—N6—C15—C16	−179.74 (19)	C13—C12—C11—C10	−0.6 (3)
Fe1—N4—C14—C13	−36.48 (14)	C15—N6—C19—C18	−0.9 (2)
Fe1—N4—C20—C19	40.54 (14)	C15—N6—C19—C20	−178.7 (2)
Fe1—N4—C8—C7	1.20 (15)	C15—C16—C17—C18	−1.0 (3)
Fe1—N3—C7—C6	−180.00 (16)	C7—N3—C3—C4	−0.8 (3)
Fe1—N3—C7—C8	−1.24 (18)	C7—C6—C5—C4	0.4 (3)
Fe1—N3—C3—C4	−179.2 (2)	C7—C8—N4—C14	−116.9 (2)
N5—C13—C14—N4	28.2 (2)	C7—C8—N4—C20	118.2 (2)
N5—C13—C12—C11	0.7 (3)	C14—C13—N5—C9	176.26 (19)
N5—C9—C10—C11	0.6 (3)	C14—C13—C12—C11	−175.5 (2)
N6—C19—C18—C17	−1.1 (3)	C20—C19—C18—C17	176.5 (2)
N6—C19—C20—N4	−29.5 (2)	C9—N5—C13—C12	−0.1 (2)
N6—C15—C16—C17	−1.1 (3)	C9—C10—C11—C12	−0.0 (3)
N4—C14—C13—C12	−155.45 (17)	C3—N3—C7—C6	1.5 (3)
N4—C20—C19—C18	152.74 (18)	C3—N3—C7—C8	−179.8 (2)
N4—C8—C7—N3	−0.0 (2)	C3—C4—C5—C6	0.2 (3)
N4—C8—C7—C6	178.76 (19)	C8—C7—C6—C5	−180.0 (2)
N3—C7—C6—C5	−1.3 (3)	C25—C26—C21—C22	−0.3 (3)
N3—C3—C4—C5	0.0 (3)	C25—C24—C23—C22	−2.1 (4)
F1—C21—C26—C25	179.8 (3)	C26—C25—C24—C23	1.3 (4)
F1—C21—C22—C23	179.4 (3)	C26—C21—C22—C23	−0.5 (4)
C19—N6—C15—C16	2.0 (2)	C24—C25—C26—C21	−0.1 (3)
C19—C18—C17—C16	2.0 (3)	C24—C23—C22—C21	1.7 (4)

Bis(thiocyanato-κN)[tris(pyridin-2-ylmethyl)amine-κ⁴N,N',N'',N''']iron(II) fluorobenzene monosolvate (f_140K)

Crystal data

[Fe(NCS)2(C18H18N4)]·C6H5F	F(000) = 1155.072
Mr = 558.49	Dx = 1.437 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
a = 14.3456 (3) Å	Cell parameters from 41564 reflections
b = 12.5246 (3) Å	θ = 2.1–32.4°
c = 15.3694 (3) Å	µ = 0.78 mm^−1
β = 110.785 (2)°	T = 140 K
V = 2581.74 (10) Å^3	Block, red
Z = 4	0.32 × 0.2 × 0.12 mm

Data collection

Rigaku XtaLAB Synergy-R diffractometer with a HyPix-Arc 100 detector	6413 independent reflections
Radiation source: micro-focus sealed X-ray tube, Mova (Mo) X-ray Source	5895 reflections with I ≥ 2σ(I)
Mirror monochromator	Rint = 0.029
Detector resolution: 10.0000 pixels mm^-1	θmax = 28.3°, θmin = 2.2°
ω scans	h = −19→19
Absorption correction: gaussian (CrysAlis PRO; Rigaku OD, 2025)	k = −16→16
Tmin = 0.656, Tmax = 1.000	l = −17→20
72682 measured reflections

Refinement

Refinement on F^2	43 constraints
Least-squares matrix: full	Primary atom site location: dual
R[F^2 > 2σ(F^2)] = 0.049	H-atom parameters constrained
wR(F^2) = 0.128	w = 1/[σ^2(Fo^2) + (0.0556P)^2 + 4.3195P] where P = (Fo^2 + 2Fc^2)/3
S = 1.04	(Δ/σ)max = −0.0002
6413 reflections	Δρmax = 0.94 e Å^−3
325 parameters	Δρmin = −0.70 e Å^−3
0 restraints

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Fe1	0.66309 (2)	0.34974 (3)	0.82120 (2)	0.02119 (10)
S2	0.47565 (5)	0.04337 (5)	0.68355 (5)	0.03361 (15)
S1	0.75502 (7)	0.32551 (7)	0.55482 (5)	0.0494 (2)
N5	0.77560 (14)	0.25642 (16)	0.89476 (12)	0.0237 (4)
N4	0.75302 (14)	0.46755 (16)	0.88940 (13)	0.0232 (4)
N3	0.61101 (14)	0.35426 (16)	0.92379 (13)	0.0237 (4)
N6	0.57369 (14)	0.46933 (16)	0.76131 (12)	0.0239 (4)
N2	0.57622 (15)	0.23290 (17)	0.75868 (13)	0.0273 (4)
N1	0.71528 (15)	0.35155 (17)	0.71901 (14)	0.0278 (4)
C13	0.86106 (17)	0.3114 (2)	0.93625 (15)	0.0245 (4)
C19	0.62076 (17)	0.56461 (19)	0.77235 (15)	0.0247 (4)
C18	0.57031 (19)	0.6589 (2)	0.73611 (16)	0.0296 (5)
H10	0.61035 (19)	0.7357 (2)	0.74739 (16)	0.0355 (6)*
C15	0.47502 (17)	0.4658 (2)	0.71487 (15)	0.0282 (5)
H7	0.43611 (17)	0.3885 (2)	0.70777 (15)	0.0339 (6)*
F1	0.7777 (2)	0.2767 (3)	1.36206 (17)	0.0920 (9)
C7	0.65231 (17)	0.42944 (19)	0.98846 (15)	0.0248 (4)
C14	0.85663 (17)	0.4278 (2)	0.91257 (17)	0.0278 (5)
H18	0.88096 (17)	0.4400 (2)	0.85224 (17)	0.0334 (6)*
H17	0.90783 (17)	0.4732 (2)	0.97265 (17)	0.0334 (6)*
C20	0.73134 (17)	0.5596 (2)	0.82338 (16)	0.0278 (5)
H11	0.75793 (17)	0.6351 (2)	0.86223 (16)	0.0333 (6)*
H12	0.77043 (17)	0.5487 (2)	0.77321 (16)	0.0333 (6)*
C12	0.94844 (18)	0.2616 (2)	0.99261 (16)	0.0281 (5)
H16	1.01680 (18)	0.3087 (2)	1.02615 (16)	0.0338 (6)*
C2	0.53424 (17)	0.1547 (2)	0.72606 (15)	0.0252 (4)
C10	0.8610 (2)	0.0952 (2)	0.96329 (17)	0.0312 (5)
H14	0.8587 (2)	0.0080 (2)	0.97234 (17)	0.0375 (6)*
C3	0.53828 (18)	0.2922 (2)	0.93290 (17)	0.0303 (5)
H1	0.50367 (18)	0.2312 (2)	0.87938 (17)	0.0363 (6)*
C9	0.77586 (19)	0.15028 (19)	0.90864 (16)	0.0276 (5)
H13	0.70615 (19)	0.10519 (19)	0.87555 (16)	0.0331 (6)*
C6	0.62334 (19)	0.4432 (2)	1.06510 (16)	0.0328 (5)
H4	0.65927 (19)	0.5047 (2)	1.11769 (16)	0.0394 (6)*
C17	0.46849 (19)	0.6542 (2)	0.68542 (17)	0.0327 (5)
H9	0.42687 (19)	0.7269 (2)	0.65377 (17)	0.0392 (6)*
C16	0.42010 (19)	0.5562 (2)	0.67535 (16)	0.0318 (5)
H8	0.33921 (19)	0.5504 (2)	0.63652 (16)	0.0381 (6)*
C11	0.9485 (2)	0.1517 (2)	1.00610 (17)	0.0320 (5)
H15	1.0168 (2)	0.1103 (2)	1.05003 (17)	0.0385 (6)*
C8	0.73258 (18)	0.4968 (2)	0.97543 (15)	0.0284 (5)
H5	0.80213 (18)	0.4874 (2)	1.03697 (15)	0.0341 (6)*
H6	0.71000 (18)	0.5821 (2)	0.97118 (15)	0.0341 (6)*
C1	0.73216 (19)	0.3419 (2)	0.65075 (17)	0.0301 (5)
C4	0.5055 (2)	0.3022 (2)	1.00710 (18)	0.0363 (6)
H2	0.4457 (2)	0.2502 (2)	1.01251 (18)	0.0436 (7)*
C5	0.5492 (2)	0.3791 (3)	1.07473 (18)	0.0374 (6)
H3	0.5251 (2)	0.3888 (3)	1.13491 (18)	0.0448 (7)*
C25	0.7695 (2)	0.2142 (3)	1.1350 (2)	0.0460 (7)
H22	0.7998 (2)	0.2435 (3)	1.0828 (2)	0.0551 (9)*
C26	0.7942 (2)	0.2669 (3)	1.2186 (2)	0.0492 (8)
H23	0.8434 (2)	0.3374 (3)	1.2342 (2)	0.0591 (9)*
C21	0.7550 (3)	0.2281 (3)	1.2819 (2)	0.0551 (9)
C24	0.7066 (3)	0.1237 (3)	1.1136 (3)	0.0601 (9)
H21	0.6888 (3)	0.0814 (3)	1.0467 (3)	0.0721 (11)*
C22	0.6930 (3)	0.1412 (3)	1.2649 (3)	0.0646 (11)
H19	0.6637 (3)	0.1128 (3)	1.3182 (3)	0.0775 (13)*
C23	0.6677 (3)	0.0898 (3)	1.1804 (4)	0.0700 (11)
H20	0.6163 (3)	0.0211 (3)	1.1653 (4)	0.0839 (14)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Fe1	0.02254 (16)	0.02754 (18)	0.01416 (15)	−0.00347 (12)	0.00732 (11)	−0.00055 (11)
S2	0.0331 (3)	0.0327 (3)	0.0373 (3)	−0.0070 (2)	0.0153 (3)	−0.0100 (3)
S1	0.0727 (5)	0.0597 (5)	0.0270 (3)	0.0332 (4)	0.0315 (3)	0.0159 (3)
N5	0.0262 (9)	0.0281 (10)	0.0171 (8)	−0.0019 (8)	0.0081 (7)	0.0002 (7)
N4	0.0238 (9)	0.0276 (10)	0.0182 (8)	−0.0040 (7)	0.0073 (7)	0.0010 (7)
N3	0.0246 (9)	0.0314 (10)	0.0162 (8)	−0.0017 (7)	0.0086 (7)	0.0001 (7)
N6	0.0247 (9)	0.0307 (10)	0.0160 (8)	−0.0018 (8)	0.0069 (7)	−0.0008 (7)
N2	0.0278 (10)	0.0322 (11)	0.0204 (9)	−0.0063 (8)	0.0069 (7)	−0.0044 (8)
N1	0.0323 (10)	0.0354 (11)	0.0182 (9)	0.0017 (8)	0.0120 (8)	0.0014 (8)
C13	0.0236 (10)	0.0306 (12)	0.0199 (10)	−0.0010 (9)	0.0085 (8)	0.0013 (8)
C19	0.0269 (11)	0.0306 (12)	0.0169 (9)	−0.0024 (9)	0.0078 (8)	0.0012 (8)
C18	0.0322 (12)	0.0319 (12)	0.0236 (11)	−0.0000 (10)	0.0086 (9)	0.0028 (9)
C15	0.0255 (11)	0.0368 (13)	0.0204 (10)	−0.0034 (10)	0.0056 (8)	−0.0016 (9)
F1	0.0790 (17)	0.144 (3)	0.0564 (14)	0.0285 (18)	0.0286 (13)	−0.0006 (16)
C7	0.0255 (10)	0.0321 (12)	0.0165 (9)	−0.0005 (9)	0.0073 (8)	0.0010 (8)
C14	0.0228 (10)	0.0325 (12)	0.0271 (11)	−0.0062 (9)	0.0076 (9)	0.0023 (9)
C20	0.0264 (11)	0.0308 (12)	0.0238 (11)	−0.0047 (9)	0.0062 (9)	0.0041 (9)
C12	0.0252 (11)	0.0360 (13)	0.0226 (10)	0.0018 (9)	0.0077 (9)	−0.0001 (9)
C2	0.0240 (10)	0.0328 (12)	0.0191 (10)	−0.0018 (9)	0.0081 (8)	−0.0016 (9)
C10	0.0413 (14)	0.0265 (12)	0.0261 (11)	0.0029 (10)	0.0123 (10)	−0.0003 (9)
C3	0.0286 (11)	0.0422 (14)	0.0232 (11)	−0.0067 (10)	0.0130 (9)	0.0003 (10)
C9	0.0340 (12)	0.0287 (12)	0.0208 (10)	−0.0022 (9)	0.0107 (9)	−0.0008 (8)
C6	0.0351 (13)	0.0459 (15)	0.0193 (10)	0.0022 (11)	0.0119 (9)	−0.0023 (10)
C17	0.0317 (12)	0.0407 (14)	0.0243 (11)	0.0047 (11)	0.0083 (9)	0.0050 (10)
C16	0.0269 (11)	0.0417 (14)	0.0240 (11)	0.0017 (10)	0.0057 (9)	0.0004 (10)
C11	0.0337 (13)	0.0367 (13)	0.0256 (11)	0.0070 (10)	0.0104 (10)	0.0027 (10)
C8	0.0316 (12)	0.0335 (12)	0.0193 (10)	−0.0069 (10)	0.0079 (9)	−0.0061 (9)
C1	0.0360 (12)	0.0380 (13)	0.0196 (10)	0.0110 (10)	0.0138 (9)	0.0056 (9)
C4	0.0334 (12)	0.0541 (17)	0.0282 (12)	−0.0041 (12)	0.0192 (10)	0.0062 (11)
C5	0.0384 (13)	0.0570 (17)	0.0233 (11)	0.0025 (12)	0.0190 (10)	0.0034 (11)
C25	0.0430 (15)	0.0564 (19)	0.0453 (16)	0.0133 (14)	0.0242 (13)	0.0186 (14)
C26	0.0305 (13)	0.067 (2)	0.0535 (18)	0.0103 (14)	0.0191 (13)	0.0195 (16)
C21	0.0455 (17)	0.084 (3)	0.0406 (16)	0.0218 (17)	0.0212 (14)	0.0175 (17)
C24	0.0515 (19)	0.063 (2)	0.070 (2)	0.0098 (17)	0.0265 (18)	0.0185 (19)
C22	0.059 (2)	0.073 (3)	0.076 (3)	0.0103 (19)	0.041 (2)	0.039 (2)
C23	0.066 (2)	0.057 (2)	0.097 (3)	0.0026 (19)	0.042 (2)	0.017 (2)

Geometric parameters (Å, º)

Fe1—N5	1.989 (2)	C20—H11	1.1110
Fe1—N4	1.9952 (19)	C20—H12	1.1110
Fe1—N3	1.9706 (19)	C12—H16	1.1030
Fe1—N6	1.974 (2)	C12—C11	1.393 (4)
Fe1—N2	1.941 (2)	C10—H14	1.1030
Fe1—N1	1.965 (2)	C10—C9	1.394 (3)
S2—C2	1.639 (2)	C10—C11	1.386 (4)
S1—C1	1.633 (2)	C3—H1	1.1030
N5—C13	1.353 (3)	C3—C4	1.385 (3)
N5—C9	1.346 (3)	C9—H13	1.1030
N4—C14	1.486 (3)	C6—H4	1.1030
N4—C20	1.493 (3)	C6—C5	1.381 (4)
N4—C8	1.498 (3)	C17—H9	1.1030
N3—C7	1.344 (3)	C17—C16	1.391 (4)
N3—C3	1.348 (3)	C16—H8	1.1030
N6—C19	1.352 (3)	C11—H15	1.1030
N6—C15	1.341 (3)	C8—H5	1.1110
N2—C2	1.166 (3)	C8—H6	1.1110
N1—C1	1.164 (3)	C4—H2	1.1030
C13—C14	1.498 (3)	C4—C5	1.392 (4)
C13—C12	1.393 (3)	C5—H3	1.1030
C19—C18	1.393 (3)	C25—H22	1.1030
C19—C20	1.501 (3)	C25—C26	1.374 (5)
C18—H10	1.1030	C25—C24	1.413 (5)
C18—C17	1.392 (3)	C26—H23	1.1030
C15—H7	1.1030	C26—C21	1.373 (4)
C15—C16	1.390 (4)	C21—C22	1.370 (6)
F1—C21	1.307 (4)	C24—H21	1.1030
C7—C6	1.392 (3)	C24—C23	1.396 (5)
C7—C8	1.497 (3)	C22—H19	1.1030
C14—H18	1.1110	C22—C23	1.378 (6)
C14—H17	1.1110	C23—H20	1.1030
N4—Fe1—N5	83.85 (8)	H12—C20—H11	108.4
N3—Fe1—N5	91.36 (8)	H16—C12—C13	120.39 (15)
N3—Fe1—N4	85.21 (8)	C11—C12—C13	119.2 (2)
N6—Fe1—N5	166.63 (8)	C11—C12—H16	120.39 (15)
N6—Fe1—N4	82.87 (8)	N2—C2—S2	178.2 (2)
N6—Fe1—N3	89.04 (8)	C9—C10—H14	120.47 (15)
N2—Fe1—N5	95.01 (8)	C11—C10—H14	120.47 (15)
N2—Fe1—N4	178.15 (8)	C11—C10—C9	119.1 (2)
N2—Fe1—N3	93.37 (8)	H1—C3—N3	118.84 (13)
N2—Fe1—N6	98.31 (8)	C4—C3—N3	122.3 (2)
N1—Fe1—N5	89.92 (8)	C4—C3—H1	118.84 (16)
N1—Fe1—N4	93.01 (8)	C10—C9—N5	122.4 (2)
N1—Fe1—N3	177.69 (9)	H13—C9—N5	118.78 (14)
N1—Fe1—N6	89.27 (8)	H13—C9—C10	118.78 (15)
N1—Fe1—N2	88.44 (8)	H4—C6—C7	120.28 (15)
C13—N5—Fe1	112.68 (16)	C5—C6—C7	119.4 (2)
C9—N5—Fe1	128.80 (17)	C5—C6—H4	120.28 (15)
C9—N5—C13	118.5 (2)	H9—C17—C18	120.58 (16)
C14—N4—Fe1	106.48 (14)	C16—C17—C18	118.8 (2)
C20—N4—Fe1	105.89 (13)	C16—C17—H9	120.58 (15)
C20—N4—C14	111.75 (18)	C17—C16—C15	119.1 (2)
C8—N4—Fe1	110.61 (14)	H8—C16—C15	120.43 (14)
C8—N4—C14	111.28 (18)	H8—C16—C17	120.43 (15)
C8—N4—C20	110.61 (19)	C10—C11—C12	118.8 (2)
C7—N3—Fe1	114.76 (15)	H15—C11—C12	120.62 (15)
C3—N3—Fe1	126.42 (16)	H15—C11—C10	120.62 (15)
C3—N3—C7	118.8 (2)	C7—C8—N4	112.39 (18)
C19—N6—Fe1	113.47 (15)	H5—C8—N4	109.12 (12)
C15—N6—Fe1	127.70 (17)	H5—C8—C7	109.12 (12)
C15—N6—C19	118.8 (2)	H6—C8—N4	109.12 (12)
C2—N2—Fe1	171.6 (2)	H6—C8—C7	109.12 (14)
C1—N1—Fe1	168.4 (2)	H6—C8—H5	107.9
C14—C13—N5	115.3 (2)	N1—C1—S1	178.7 (3)
C12—C13—N5	122.0 (2)	H2—C4—C3	120.56 (16)
C12—C13—C14	122.5 (2)	C5—C4—C3	118.9 (2)
C18—C19—N6	122.2 (2)	C5—C4—H2	120.56 (15)
C20—C19—N6	114.6 (2)	C4—C5—C6	118.8 (2)
C20—C19—C18	123.2 (2)	H3—C5—C6	120.60 (15)
H10—C18—C19	120.61 (14)	H3—C5—C4	120.60 (15)
C17—C18—C19	118.8 (2)	C26—C25—H22	118.85 (19)
C17—C18—H10	120.61 (16)	C24—C25—H22	118.9 (2)
H7—C15—N6	118.89 (14)	C24—C25—C26	122.3 (3)
C16—C15—N6	122.2 (2)	H23—C26—C25	121.37 (19)
C16—C15—H7	118.89 (14)	C21—C26—C25	117.3 (4)
C6—C7—N3	121.8 (2)	C21—C26—H23	121.4 (2)
C8—C7—N3	117.00 (19)	C26—C21—F1	118.3 (4)
C8—C7—C6	121.2 (2)	C22—C21—F1	118.5 (3)
C13—C14—N4	109.67 (18)	C22—C21—C26	123.2 (4)
H18—C14—N4	109.74 (12)	H21—C24—C25	121.3 (2)
H18—C14—C13	109.74 (13)	C23—C24—C25	117.5 (4)
H17—C14—N4	109.74 (12)	C23—C24—H21	121.3 (3)
H17—C14—C13	109.74 (12)	H19—C22—C21	120.5 (2)
H17—C14—H18	108.2	C23—C22—C21	119.1 (3)
C19—C20—N4	108.31 (18)	C23—C22—H19	120.5 (2)
H11—C20—N4	110.03 (12)	C22—C23—C24	120.7 (4)
H11—C20—C19	110.03 (13)	H20—C23—C24	119.6 (3)
H12—C20—N4	110.03 (12)	H20—C23—C22	119.6 (2)
H12—C20—C19	110.03 (12)
Fe1—N5—C13—C14	−4.93 (16)	C19—N6—C15—C16	2.0 (2)
Fe1—N5—C13—C12	178.70 (14)	C19—C18—C17—C16	2.1 (3)
Fe1—N5—C9—C10	−179.26 (19)	C19—C20—N4—C14	155.88 (19)
Fe1—N4—C14—C13	−36.75 (14)	C19—C20—N4—C8	−79.5 (2)
Fe1—N4—C20—C19	40.34 (14)	C18—C19—N6—C15	−0.8 (3)
Fe1—N4—C8—C7	1.06 (15)	C18—C17—C16—C15	−1.0 (3)
Fe1—N3—C7—C6	179.74 (16)	C15—N6—C19—C20	−178.7 (2)
Fe1—N3—C7—C8	−1.38 (18)	F1—C21—C26—C25	179.8 (3)
Fe1—N3—C3—C4	−179.0 (2)	F1—C21—C22—C23	179.4 (3)
Fe1—N6—C19—C18	−179.26 (15)	C7—N3—C3—C4	−0.8 (3)
Fe1—N6—C19—C20	2.84 (16)	C7—C6—C5—C4	0.1 (3)
Fe1—N6—C15—C16	−179.81 (19)	C7—C8—N4—C14	−117.1 (2)
N5—C13—C14—N4	28.4 (2)	C7—C8—N4—C20	118.1 (2)
N5—C13—C12—C11	0.7 (3)	C14—C13—N5—C9	176.21 (19)
N5—C9—C10—C11	0.9 (3)	C14—C13—C12—C11	−175.4 (2)
N4—C14—C13—C12	−155.25 (18)	C20—C19—C18—C17	176.5 (2)
N4—C20—C19—N6	−29.3 (2)	C12—C13—N5—C9	−0.2 (3)
N4—C20—C19—C18	152.82 (18)	C12—C11—C10—C9	−0.3 (3)
N4—C8—C7—N3	0.2 (2)	C3—N3—C7—C6	1.3 (3)
N4—C8—C7—C6	179.1 (2)	C3—N3—C7—C8	−179.8 (2)
N3—C7—C6—C5	−0.9 (3)	C3—C4—C5—C6	0.4 (3)
N3—C3—C4—C5	−0.1 (3)	C8—C7—C6—C5	−179.8 (2)
N6—C19—C18—C17	−1.2 (3)	C25—C26—C21—C22	−0.5 (4)
N6—C15—C16—C17	−1.1 (3)	C25—C24—C23—C22	−2.1 (4)
C13—N5—C9—C10	−0.6 (2)	C26—C25—C24—C23	1.3 (4)
C13—C14—N4—C20	−151.93 (18)	C26—C21—C22—C23	−0.3 (4)
C13—C14—N4—C8	83.9 (2)	C21—C26—C25—C24	−0.0 (4)
C13—C12—C11—C10	−0.4 (3)	C21—C22—C23—C24	1.6 (4)

Bis(thiocyanato-κN)[tris(pyridin-2-ylmethyl)amine-κ⁴N,N',N'',N''']iron(II) fluorobenzene monosolvate (f_150K)

Crystal data

[Fe(NCS)2(C18H18N4)]·C6H5F	F(000) = 1155.072
Mr = 558.49	Dx = 1.434 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
a = 14.3703 (3) Å	Cell parameters from 40012 reflections
b = 12.5251 (3) Å	θ = 2.1–32.3°
c = 15.3745 (4) Å	µ = 0.78 mm^−1
β = 110.774 (3)°	T = 150 K
V = 2587.34 (12) Å^3	Block, red
Z = 4	0.32 × 0.2 × 0.12 mm

Data collection

Rigaku XtaLAB Synergy-R diffractometer with a HyPix-Arc 100 detector	6434 independent reflections
Radiation source: micro-focus sealed X-ray tube, Mova (Mo) X-ray Source	5915 reflections with I ≥ 2σ(I)
Mirror monochromator	Rint = 0.030
Detector resolution: 10.0000 pixels mm^-1	θmax = 28.3°, θmin = 2.2°
ω scans	h = −19→19
Absorption correction: gaussian (CrysAlis PRO; Rigaku OD, 2025)	k = −16→16
Tmin = 0.662, Tmax = 1.000	l = −17→20
74232 measured reflections

Refinement

Refinement on F^2	43 constraints
Least-squares matrix: full	Primary atom site location: dual
R[F^2 > 2σ(F^2)] = 0.051	H-atom parameters constrained
wR(F^2) = 0.133	w = 1/[σ^2(Fo^2) + (0.0586P)^2 + 4.4152P] where P = (Fo^2 + 2Fc^2)/3
S = 1.04	(Δ/σ)max = 0.001
6434 reflections	Δρmax = 0.82 e Å^−3
325 parameters	Δρmin = −0.74 e Å^−3
0 restraints

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Fe1	0.66316 (2)	0.34947 (3)	0.82099 (2)	0.02276 (10)
S2	0.47568 (5)	0.04333 (6)	0.68334 (5)	0.03607 (16)
S1	0.75489 (7)	0.32550 (8)	0.55463 (5)	0.0527 (2)
N4	0.77571 (15)	0.25628 (17)	0.89461 (13)	0.0249 (4)
N6	0.57388 (15)	0.46914 (17)	0.76133 (13)	0.0254 (4)
N5	0.75294 (14)	0.46732 (16)	0.88917 (13)	0.0247 (4)
N3	0.61121 (15)	0.35394 (16)	0.92366 (13)	0.0252 (4)
N1	0.71522 (16)	0.35163 (17)	0.71879 (14)	0.0294 (4)
N2	0.57645 (15)	0.23265 (18)	0.75877 (14)	0.0293 (4)
C19	0.62077 (18)	0.5644 (2)	0.77244 (15)	0.0260 (5)
C13	0.86100 (17)	0.3112 (2)	0.93591 (15)	0.0259 (5)
C15	0.47541 (18)	0.4658 (2)	0.71483 (16)	0.0300 (5)
H7	0.43664 (18)	0.3885 (2)	0.70742 (16)	0.0360 (6)*
C18	0.5703 (2)	0.6587 (2)	0.73632 (17)	0.0314 (5)
H10	0.6102 (2)	0.7356 (2)	0.74762 (17)	0.0376 (6)*
C7	0.65238 (17)	0.4291 (2)	0.98832 (15)	0.0259 (5)
C2	0.53449 (17)	0.1543 (2)	0.72599 (16)	0.0269 (5)
C12	0.94834 (18)	0.2618 (2)	0.99239 (17)	0.0303 (5)
H16	1.01646 (18)	0.3091 (2)	1.02598 (17)	0.0364 (6)*
C14	0.85634 (17)	0.4279 (2)	0.91214 (17)	0.0294 (5)
H18	0.88047 (17)	0.4401 (2)	0.85175 (17)	0.0353 (6)*
H17	0.90744 (17)	0.4734 (2)	0.97214 (17)	0.0353 (6)*
F1	0.7778 (2)	0.2764 (3)	1.36190 (19)	0.1019 (11)
C20	0.73101 (18)	0.5594 (2)	0.82328 (17)	0.0296 (5)
H11	0.75747 (18)	0.6349 (2)	0.86219 (17)	0.0355 (6)*
H12	0.76996 (18)	0.5488 (2)	0.77304 (17)	0.0355 (6)*
C16	0.42037 (19)	0.5562 (2)	0.67562 (17)	0.0340 (5)
H8	0.33959 (19)	0.5503 (2)	0.63701 (17)	0.0408 (7)*
C10	0.8611 (2)	0.0953 (2)	0.96315 (18)	0.0338 (5)
H14	0.8590 (2)	0.0081 (2)	0.97220 (18)	0.0405 (6)*
C6	0.6233 (2)	0.4431 (2)	1.06484 (17)	0.0343 (6)
H4	0.6591 (2)	0.5048 (2)	1.11731 (17)	0.0412 (7)*
C3	0.53842 (19)	0.2919 (2)	0.93276 (17)	0.0322 (5)
H1	0.50378 (19)	0.2310 (2)	0.87927 (17)	0.0387 (6)*
C11	0.9484 (2)	0.1518 (2)	1.00583 (18)	0.0342 (6)
H15	1.0166 (2)	0.1104 (2)	1.04967 (18)	0.0410 (7)*
C8	0.73266 (19)	0.4962 (2)	0.97532 (16)	0.0299 (5)
H5	0.80211 (19)	0.4863 (2)	1.03674 (16)	0.0359 (6)*
H6	0.71048 (19)	0.5815 (2)	0.97146 (16)	0.0359 (6)*
C9	0.7760 (2)	0.1503 (2)	0.90857 (17)	0.0295 (5)
H13	0.7065 (2)	0.1052 (2)	0.87565 (17)	0.0354 (6)*
C1	0.7320 (2)	0.3418 (2)	0.65047 (17)	0.0318 (5)
C17	0.4687 (2)	0.6541 (2)	0.68582 (18)	0.0349 (6)
H9	0.4272 (2)	0.7269 (2)	0.65436 (18)	0.0418 (7)*
C4	0.5057 (2)	0.3022 (3)	1.00683 (19)	0.0386 (6)
H2	0.4461 (2)	0.2502 (3)	1.01223 (19)	0.0464 (7)*
C5	0.5492 (2)	0.3790 (3)	1.07442 (19)	0.0399 (6)
H3	0.5250 (2)	0.3886 (3)	1.13452 (19)	0.0479 (8)*
C25	0.7695 (2)	0.2144 (3)	1.1353 (2)	0.0493 (8)
H22	0.7998 (2)	0.2439 (3)	1.0831 (2)	0.0592 (9)*
C26	0.7943 (2)	0.2670 (3)	1.2188 (3)	0.0528 (9)
H23	0.8434 (2)	0.3375 (3)	1.2344 (3)	0.0634 (10)*
C24	0.7068 (3)	0.1239 (3)	1.1137 (3)	0.0644 (10)
H21	0.6889 (3)	0.0816 (3)	1.0468 (3)	0.0772 (13)*
C21	0.7552 (3)	0.2281 (4)	1.2819 (2)	0.0601 (10)
C22	0.6936 (3)	0.1416 (4)	1.2656 (3)	0.0715 (13)
H19	0.6645 (3)	0.1132 (4)	1.3189 (3)	0.0858 (16)*
C23	0.6683 (3)	0.0903 (4)	1.1807 (4)	0.0768 (13)
H20	0.6169 (3)	0.0217 (4)	1.1657 (4)	0.0921 (16)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Fe1	0.02414 (17)	0.02953 (19)	0.01534 (16)	−0.00344 (13)	0.00791 (12)	−0.00034 (12)
S2	0.0354 (3)	0.0355 (3)	0.0397 (4)	−0.0072 (3)	0.0163 (3)	−0.0105 (3)
S1	0.0775 (6)	0.0634 (5)	0.0290 (3)	0.0351 (5)	0.0333 (4)	0.0167 (3)
N4	0.0276 (10)	0.0299 (10)	0.0175 (8)	−0.0021 (8)	0.0083 (7)	0.0005 (7)
N6	0.0268 (9)	0.0321 (11)	0.0174 (8)	−0.0013 (8)	0.0081 (7)	−0.0008 (7)
N5	0.0244 (9)	0.0300 (10)	0.0195 (8)	−0.0046 (8)	0.0074 (7)	0.0011 (7)
N3	0.0270 (9)	0.0321 (10)	0.0174 (8)	−0.0023 (8)	0.0090 (7)	0.0001 (7)
N1	0.0345 (11)	0.0371 (11)	0.0196 (9)	0.0014 (9)	0.0134 (8)	0.0012 (8)
N2	0.0304 (10)	0.0347 (11)	0.0214 (9)	−0.0072 (9)	0.0075 (8)	−0.0046 (8)
C19	0.0289 (11)	0.0317 (12)	0.0176 (9)	−0.0023 (9)	0.0084 (8)	0.0008 (8)
C13	0.0246 (11)	0.0328 (12)	0.0207 (10)	−0.0009 (9)	0.0087 (8)	0.0011 (9)
C15	0.0270 (11)	0.0395 (14)	0.0215 (10)	−0.0037 (10)	0.0062 (9)	−0.0025 (9)
C18	0.0343 (13)	0.0338 (13)	0.0244 (11)	−0.0004 (10)	0.0084 (10)	0.0032 (9)
C7	0.0277 (11)	0.0335 (12)	0.0171 (10)	0.0004 (9)	0.0085 (8)	0.0005 (9)
C2	0.0255 (11)	0.0356 (13)	0.0204 (10)	−0.0017 (9)	0.0091 (8)	−0.0016 (9)
C12	0.0271 (11)	0.0384 (14)	0.0247 (11)	0.0018 (10)	0.0083 (9)	0.0005 (10)
C14	0.0240 (11)	0.0343 (13)	0.0288 (12)	−0.0056 (9)	0.0079 (9)	0.0021 (10)
F1	0.0865 (19)	0.162 (3)	0.0606 (15)	0.033 (2)	0.0305 (14)	−0.0003 (18)
C20	0.0292 (12)	0.0311 (12)	0.0259 (11)	−0.0056 (10)	0.0068 (9)	0.0039 (9)
C16	0.0285 (12)	0.0450 (15)	0.0259 (11)	0.0014 (11)	0.0063 (9)	0.0003 (10)
C10	0.0444 (15)	0.0289 (13)	0.0284 (12)	0.0035 (11)	0.0133 (11)	0.0001 (10)
C6	0.0375 (13)	0.0470 (15)	0.0203 (11)	0.0020 (12)	0.0127 (10)	−0.0023 (10)
C3	0.0300 (12)	0.0447 (15)	0.0254 (11)	−0.0070 (11)	0.0138 (9)	0.0008 (10)
C11	0.0360 (13)	0.0391 (14)	0.0278 (12)	0.0076 (11)	0.0118 (10)	0.0029 (10)
C8	0.0338 (12)	0.0347 (13)	0.0205 (10)	−0.0074 (10)	0.0085 (9)	−0.0059 (9)
C9	0.0367 (13)	0.0297 (12)	0.0233 (11)	−0.0034 (10)	0.0121 (10)	−0.0020 (9)
C1	0.0381 (13)	0.0392 (13)	0.0214 (11)	0.0117 (11)	0.0145 (10)	0.0061 (10)
C17	0.0344 (13)	0.0436 (15)	0.0264 (12)	0.0063 (11)	0.0105 (10)	0.0063 (10)
C4	0.0356 (13)	0.0577 (18)	0.0294 (12)	−0.0043 (13)	0.0198 (11)	0.0064 (12)
C5	0.0416 (14)	0.0599 (18)	0.0253 (12)	0.0014 (13)	0.0206 (11)	0.0021 (12)
C25	0.0469 (17)	0.061 (2)	0.0475 (17)	0.0138 (15)	0.0260 (14)	0.0189 (15)
C26	0.0310 (14)	0.073 (2)	0.058 (2)	0.0112 (15)	0.0199 (14)	0.0203 (18)
C24	0.054 (2)	0.066 (2)	0.078 (3)	0.0108 (18)	0.0298 (19)	0.022 (2)
C21	0.0502 (19)	0.093 (3)	0.0435 (17)	0.027 (2)	0.0241 (15)	0.0218 (18)
C22	0.065 (2)	0.080 (3)	0.086 (3)	0.012 (2)	0.046 (2)	0.045 (3)
C23	0.067 (3)	0.062 (3)	0.111 (4)	0.003 (2)	0.043 (3)	0.018 (3)

Geometric parameters (Å, º)

Fe1—N4	1.990 (2)	C14—H17	1.1110
Fe1—N6	1.975 (2)	F1—C21	1.304 (5)
Fe1—N5	1.996 (2)	C20—H11	1.1110
Fe1—N3	1.972 (2)	C20—H12	1.1110
Fe1—N1	1.965 (2)	C16—H8	1.1030
Fe1—N2	1.940 (2)	C16—C17	1.391 (4)
S2—C2	1.638 (3)	C10—H14	1.1030
S1—C1	1.632 (3)	C10—C11	1.385 (4)
N4—C13	1.351 (3)	C10—C9	1.395 (4)
N4—C9	1.344 (3)	C6—H4	1.1030
N6—C19	1.351 (3)	C6—C5	1.383 (4)
N6—C15	1.341 (3)	C3—H1	1.1030
N5—C14	1.485 (3)	C3—C4	1.383 (3)
N5—C20	1.493 (3)	C11—H15	1.1030
N5—C8	1.498 (3)	C8—H5	1.1110
N3—C7	1.344 (3)	C8—H6	1.1110
N3—C3	1.349 (3)	C9—H13	1.1030
N1—C1	1.165 (3)	C17—H9	1.1030
N2—C2	1.168 (3)	C4—H2	1.1030
C19—C18	1.395 (4)	C4—C5	1.391 (4)
C19—C20	1.499 (3)	C5—H3	1.1030
C13—C12	1.392 (3)	C25—H22	1.1030
C13—C14	1.502 (4)	C25—C26	1.373 (5)
C15—H7	1.1030	C25—C24	1.413 (6)
C15—C16	1.390 (4)	C26—H23	1.1030
C18—H10	1.1030	C26—C21	1.371 (5)
C18—C17	1.390 (4)	C24—H21	1.1030
C7—C6	1.392 (3)	C24—C23	1.395 (6)
C7—C8	1.497 (3)	C21—C22	1.366 (6)
C12—H16	1.1030	C22—H19	1.1030
C12—C11	1.394 (4)	C22—C23	1.382 (7)
C14—H18	1.1110	C23—H20	1.1030
N6—Fe1—N4	166.51 (8)	H11—C20—N5	110.02 (12)
N5—Fe1—N4	83.77 (8)	H11—C20—C19	110.02 (14)
N5—Fe1—N6	82.82 (8)	H12—C20—N5	110.02 (13)
N3—Fe1—N4	91.34 (8)	H12—C20—C19	110.02 (13)
N3—Fe1—N6	88.98 (8)	H12—C20—H11	108.4
N3—Fe1—N5	85.20 (8)	H8—C16—C15	120.52 (15)
N1—Fe1—N4	89.99 (8)	C17—C16—C15	119.0 (2)
N1—Fe1—N6	89.26 (8)	C17—C16—H8	120.52 (15)
N1—Fe1—N5	92.94 (8)	C11—C10—H14	120.46 (16)
N1—Fe1—N3	177.58 (9)	C9—C10—H14	120.46 (16)
N2—Fe1—N4	95.08 (9)	C9—C10—C11	119.1 (2)
N2—Fe1—N6	98.37 (9)	H4—C6—C7	120.34 (16)
N2—Fe1—N5	178.04 (8)	C5—C6—C7	119.3 (3)
N2—Fe1—N3	93.25 (8)	C5—C6—H4	120.34 (16)
N2—Fe1—N1	88.64 (9)	H1—C3—N3	118.86 (14)
C13—N4—Fe1	112.79 (16)	C4—C3—N3	122.3 (3)
C9—N4—Fe1	128.75 (18)	C4—C3—H1	118.86 (17)
C9—N4—C13	118.4 (2)	C10—C11—C12	118.8 (2)
C19—N6—Fe1	113.50 (16)	H15—C11—C12	120.60 (16)
C15—N6—Fe1	127.82 (18)	H15—C11—C10	120.60 (16)
C15—N6—C19	118.7 (2)	C7—C8—N5	112.57 (19)
C14—N5—Fe1	106.54 (15)	H5—C8—N5	109.08 (12)
C20—N5—Fe1	105.87 (14)	H5—C8—C7	109.08 (13)
C20—N5—C14	111.78 (18)	H6—C8—N5	109.08 (13)
C8—N5—Fe1	110.53 (14)	H6—C8—C7	109.08 (14)
C8—N5—C14	111.23 (18)	H6—C8—H5	107.8
C8—N5—C20	110.7 (2)	C10—C9—N4	122.4 (2)
C7—N3—Fe1	114.80 (16)	H13—C9—N4	118.79 (14)
C3—N3—Fe1	126.45 (17)	H13—C9—C10	118.79 (16)
C3—N3—C7	118.7 (2)	N1—C1—S1	178.8 (3)
C1—N1—Fe1	168.2 (2)	C16—C17—C18	118.9 (2)
C2—N2—Fe1	171.6 (2)	H9—C17—C18	120.54 (16)
C18—C19—N6	122.1 (2)	H9—C17—C16	120.54 (15)
C20—C19—N6	114.7 (2)	H2—C4—C3	120.49 (17)
C20—C19—C18	123.2 (2)	C5—C4—C3	119.0 (3)
C12—C13—N4	122.3 (2)	C5—C4—H2	120.49 (16)
C14—C13—N4	115.2 (2)	C4—C5—C6	118.8 (2)
C14—C13—C12	122.4 (2)	H3—C5—C6	120.62 (16)
H7—C15—N6	118.77 (15)	H3—C5—C4	120.62 (16)
C16—C15—N6	122.5 (2)	C26—C25—H22	118.8 (2)
C16—C15—H7	118.77 (15)	C24—C25—H22	118.8 (2)
H10—C18—C19	120.59 (15)	C24—C25—C26	122.4 (3)
C17—C18—C19	118.8 (2)	H23—C26—C25	121.4 (2)
C17—C18—H10	120.59 (16)	C21—C26—C25	117.2 (4)
C6—C7—N3	121.9 (2)	C21—C26—H23	121.4 (3)
C8—C7—N3	116.9 (2)	H21—C24—C25	121.4 (2)
C8—C7—C6	121.2 (2)	C23—C24—C25	117.1 (4)
N2—C2—S2	178.1 (2)	C23—C24—H21	121.4 (3)
H16—C12—C13	120.51 (15)	C26—C21—F1	118.4 (4)
C11—C12—C13	119.0 (2)	C22—C21—F1	118.0 (4)
C11—C12—H16	120.51 (16)	C22—C21—C26	123.6 (4)
C13—C14—N5	109.64 (19)	H19—C22—C21	120.7 (3)
H18—C14—N5	109.74 (12)	C23—C22—C21	118.6 (4)
H18—C14—C13	109.74 (13)	C23—C22—H19	120.7 (3)
H17—C14—N5	109.74 (13)	C22—C23—C24	121.1 (4)
H17—C14—C13	109.74 (13)	H20—C23—C24	119.5 (3)
H17—C14—H18	108.2	H20—C23—C22	119.5 (3)
C19—C20—N5	108.38 (19)
Fe1—N4—C13—C12	178.57 (15)	C13—N4—C9—C10	−0.6 (2)
Fe1—N4—C13—C14	−4.79 (17)	C13—C12—C11—C10	−0.6 (3)
Fe1—N4—C9—C10	−179.3 (2)	C13—C14—N5—C20	−152.02 (19)
Fe1—N6—C19—C18	−179.26 (16)	C13—C14—N5—C8	83.7 (2)
Fe1—N6—C19—C20	2.86 (17)	C15—N6—C19—C18	−0.7 (2)
Fe1—N6—C15—C16	−179.9 (2)	C15—N6—C19—C20	−178.6 (2)
Fe1—N5—C14—C13	−36.81 (14)	C15—C16—C17—C18	−1.1 (3)
Fe1—N5—C20—C19	40.26 (15)	C7—N3—C3—C4	−0.9 (3)
Fe1—N5—C8—C7	0.73 (16)	C7—C6—C5—C4	−0.1 (3)
Fe1—N3—C7—C6	179.52 (17)	C7—C8—N5—C14	−117.4 (2)
Fe1—N3—C7—C8	−1.59 (19)	C7—C8—N5—C20	117.7 (2)
Fe1—N3—C3—C4	−178.9 (2)	C12—C13—N4—C9	−0.3 (3)
N4—C13—C12—C11	0.9 (3)	C12—C11—C10—C9	−0.3 (3)
N4—C13—C14—N5	28.3 (2)	C14—C13—N4—C9	176.3 (2)
N4—C9—C10—C11	1.0 (3)	C14—C13—C12—C11	−175.5 (2)
N6—C19—C18—C17	−1.2 (3)	F1—C21—C26—C25	179.8 (3)
N6—C19—C20—N5	−29.3 (2)	F1—C21—C22—C23	179.4 (4)
N6—C15—C16—C17	−0.8 (3)	C20—C19—C18—C17	176.5 (2)
N5—C14—C13—C12	−155.02 (18)	C6—C7—N3—C3	1.2 (3)
N5—C20—C19—C18	152.86 (19)	C6—C5—C4—C3	0.4 (3)
N5—C8—C7—N3	0.5 (2)	C3—N3—C7—C8	−179.9 (2)
N5—C8—C7—C6	179.4 (2)	C8—C7—C6—C5	−179.6 (3)
N3—C7—C6—C5	−0.8 (3)	C25—C26—C21—C22	−0.4 (4)
N3—C3—C4—C5	0.0 (3)	C25—C24—C23—C22	−2.1 (4)
C19—N6—C15—C16	1.7 (2)	C26—C25—C24—C23	1.3 (4)
C19—C18—C17—C16	2.1 (3)	C26—C21—C22—C23	−0.4 (4)
C19—C20—N5—C14	155.89 (19)	C24—C25—C26—C21	−0.1 (4)
C19—C20—N5—C8	−79.5 (2)	C24—C23—C22—C21	1.7 (5)

Bis(thiocyanato-κN)[tris(pyridin-2-ylmethyl)amine-κ⁴N,N',N'',N''']iron(II) fluorobenzene monosolvate (f_155K)

Crystal data

[Fe(NCS)2(C18H18N4)]·C6H5F	F(000) = 1155.072
Mr = 558.49	Dx = 1.410 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
a = 15.1594 (3) Å	Cell parameters from 57132 reflections
b = 12.0053 (2) Å	θ = 2.1–32.6°
c = 15.4313 (3) Å	µ = 0.77 mm^−1
β = 110.511 (2)°	T = 155 K
V = 2630.35 (9) Å^3	Block, yellow
Z = 4	0.32 × 0.2 × 0.12 mm

Data collection

Rigaku XtaLAB Synergy-R diffractometer with a HyPix-Arc 100 detector	6525 independent reflections
Radiation source: micro-focus sealed X-ray tube, Mova (Mo) X-ray Source	6159 reflections with I ≥ 2σ(I)
Mirror monochromator	Rint = 0.013
Detector resolution: 10.0000 pixels mm^-1	θmax = 28.3°, θmin = 2.2°
ω scans	h = −20→20
Absorption correction: gaussian (CrysAlis PRO; Rigaku OD, 2025)	k = −16→16
Tmin = 0.661, Tmax = 1.000	l = −17→20
76654 measured reflections

Refinement

Refinement on F^2	76 constraints
Least-squares matrix: full	Primary atom site location: dual
R[F^2 > 2σ(F^2)] = 0.040	H-atom parameters constrained
wR(F^2) = 0.103	w = 1/[σ^2(Fo^2) + (0.0394P)^2 + 2.8798P] where P = (Fo^2 + 2Fc^2)/3
S = 1.05	(Δ/σ)max = 0.001
6525 reflections	Δρmax = 1.26 e Å^−3
408 parameters	Δρmin = −0.87 e Å^−3
149 restraints

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Fe1	0.344261 (18)	0.33272 (2)	0.195523 (17)	0.02688 (8)
S2	0.52840 (4)	0.00390 (5)	0.32415 (5)	0.04698 (15)
S1	0.23412 (13)	0.34440 (13)	0.45481 (10)	0.0623 (2)
N4	0.25840 (10)	0.47331 (12)	0.11546 (10)	0.0246 (3)
N5	0.21476 (11)	0.25241 (12)	0.10817 (10)	0.0260 (3)
N3	0.39192 (11)	0.34110 (14)	0.07830 (10)	0.0295 (3)
N6	0.43442 (11)	0.47717 (13)	0.24452 (10)	0.0266 (3)
N1	0.29065 (13)	0.35533 (14)	0.30227 (13)	0.0370 (4)
N2	0.42385 (13)	0.19508 (17)	0.25271 (13)	0.0431 (4)
C19	0.39032 (13)	0.57566 (15)	0.22673 (12)	0.0261 (3)
C13	0.14197 (12)	0.32201 (14)	0.07040 (12)	0.0253 (3)
C18	0.43752 (14)	0.67613 (16)	0.25616 (13)	0.0326 (4)
H10	0.39942 (14)	0.75607 (16)	0.23963 (13)	0.0391 (5)*
C7	0.35380 (13)	0.42146 (16)	0.01637 (12)	0.0289 (4)
C9	0.20168 (15)	0.14307 (15)	0.08885 (12)	0.0311 (4)
H13	0.26137 (15)	0.08571 (15)	0.11945 (12)	0.0374 (5)*
C12	0.05439 (13)	0.28456 (16)	0.01205 (13)	0.0311 (4)
H16	−0.00374 (13)	0.34396 (16)	−0.01861 (13)	0.0373 (4)*
C14	0.15945 (12)	0.44248 (15)	0.09779 (13)	0.0295 (4)
H18	0.14234 (12)	0.45762 (15)	0.16116 (13)	0.0354 (4)*
H17	0.11248 (12)	0.49571 (15)	0.04161 (13)	0.0354 (4)*
C20	0.28535 (13)	0.57148 (15)	0.17702 (13)	0.0300 (4)
H11	0.26196 (13)	0.64857 (15)	0.13546 (13)	0.0360 (4)*
H12	0.24939 (13)	0.56770 (15)	0.22852 (13)	0.0360 (4)*
C10	0.11617 (15)	0.09941 (16)	0.03202 (13)	0.0360 (4)
H14	0.10799 (15)	0.00916 (16)	0.01817 (13)	0.0432 (5)*
C15	0.52750 (14)	0.47531 (18)	0.29095 (13)	0.0340 (4)
H7	0.56422 (14)	0.39434 (18)	0.30359 (13)	0.0408 (5)*
C8	0.27585 (14)	0.49116 (17)	0.02781 (12)	0.0326 (4)
H5	0.20974 (14)	0.47323 (17)	−0.03086 (12)	0.0392 (5)*
H6	0.29307 (14)	0.58044 (17)	0.02334 (12)	0.0392 (5)*
C17	0.53321 (15)	0.67355 (18)	0.30655 (14)	0.0382 (4)
H9	0.57215 (15)	0.75135 (18)	0.33266 (14)	0.0459 (5)*
C11	0.04112 (15)	0.17166 (17)	−0.00705 (14)	0.0354 (4)
H15	−0.02782 (15)	0.13978 (17)	−0.05248 (14)	0.0425 (5)*
C2	0.46752 (14)	0.11485 (18)	0.28243 (13)	0.0343 (4)
C16	0.57950 (15)	0.57137 (19)	0.32375 (14)	0.0386 (4)
H8	0.65587 (15)	0.56679 (19)	0.36262 (14)	0.0464 (5)*
C1	0.26681 (15)	0.35225 (17)	0.36609 (14)	0.0361 (4)
C3	0.45957 (15)	0.2768 (2)	0.06693 (14)	0.0411 (5)
H1	0.49126 (15)	0.2109 (2)	0.11824 (14)	0.0493 (6)*
C6	0.38178 (15)	0.4398 (2)	−0.05917 (14)	0.0423 (5)
H4	0.34914 (15)	0.5066 (2)	−0.10916 (14)	0.0508 (6)*
C4	0.49117 (17)	0.2897 (3)	−0.00637 (16)	0.0523 (6)
H2	0.54677 (17)	0.2351 (3)	−0.01353 (16)	0.0628 (8)*
C5	0.45134 (17)	0.3727 (3)	−0.07072 (16)	0.0540 (7)
H3	0.47465 (17)	0.3853 (3)	−0.13017 (16)	0.0648 (8)*
C24a	0.2215 (4)	0.2209 (5)	−0.1307 (4)	0.0499 (14)	0.128 (6)
C25a	0.1931 (3)	0.2801 (4)	−0.2119 (3)	0.0519 (10)	0.128 (6)
C23a	0.2782 (5)	0.1285 (5)	−0.1196 (5)	0.0792 (18)	0.128 (6)
C26a	0.2237 (3)	0.2483 (5)	−0.2810 (3)	0.0728 (14)	0.128 (6)
F1	0.1990 (3)	0.2980 (4)	−0.35892 (19)	0.143 (2)	0.752 (6)
C21a	0.2807 (4)	0.1577 (6)	−0.2727 (5)	0.102 (2)	0.128 (6)
C22a	0.3076 (4)	0.0983 (4)	−0.1922 (6)	0.109 (3)	0.128 (6)
C23	0.3076 (4)	0.0983 (4)	−0.1922 (6)	0.109 (3)	0.752 (6)
C22	0.2807 (4)	0.1577 (6)	−0.2727 (5)	0.102 (2)	0.752 (6)
F1a	0.2911 (12)	0.1497 (14)	−0.3562 (10)	0.086 (7)	0.128 (6)
C21	0.2237 (3)	0.2483 (5)	−0.2810 (3)	0.0728 (14)	0.752 (6)
C26	0.1931 (3)	0.2801 (4)	−0.2119 (3)	0.0519 (10)	0.752 (6)
C25	0.2215 (4)	0.2209 (5)	−0.1307 (4)	0.0499 (14)	0.752 (6)
C24	0.2782 (5)	0.1285 (5)	−0.1196 (5)	0.0792 (18)	0.752 (6)
F1b	0.3785 (12)	0.0051 (14)	−0.1200 (11)	0.089 (5)	0.12
C21b	0.3128 (17)	0.0845 (19)	−0.1568 (13)	0.045 (6)	0.12
C26b	0.2965 (19)	0.113 (2)	−0.2477 (14)	0.070 (9)	0.12
C25b	0.2352 (19)	0.1999 (18)	−0.2841 (15)	0.040 (5)	0.12
C24b	0.195 (2)	0.255 (2)	−0.2299 (17)	0.039 (6)	0.12
C23b	0.209 (2)	0.223 (3)	−0.1397 (18)	0.027 (6)	0.12
C22b	0.2729 (19)	0.138 (2)	−0.1014 (15)	0.027 (4)	0.12
H21a	0.1987 (4)	0.2477 (5)	−0.0735 (4)	0.0599 (17)*	0.128 (6)
H20a	0.2997 (5)	0.0798 (5)	−0.0549 (5)	0.095 (2)*	0.128 (6)
H19a	0.3536 (4)	0.0250 (4)	−0.1846 (6)	0.131 (3)*	0.128 (6)
H23a	0.2020 (3)	0.2970 (5)	−0.3457 (3)	0.0874 (17)*	0.128 (6)
H22a	0.1460 (3)	0.3526 (4)	−0.2209 (3)	0.0622 (12)*	0.128 (6)
H20b	0.171 (2)	0.264 (3)	−0.0994 (18)	0.033 (7)*	0.12
H19b	0.2911 (19)	0.115 (2)	−0.0282 (15)	0.032 (5)*	0.12
H23b	0.3309 (19)	0.068 (2)	−0.2896 (14)	0.084 (11)*	0.12
H22b	0.2188 (19)	0.2248 (18)	−0.3569 (15)	0.048 (7)*	0.12
H21b	0.149 (2)	0.328 (2)	−0.2589 (17)	0.047 (7)*	0.12
H23	0.1460 (3)	0.3526 (4)	−0.2209 (3)	0.0622 (12)*	0.752 (6)
H22	0.1987 (4)	0.2477 (5)	−0.0735 (4)	0.0599 (17)*	0.752 (6)
H21	0.2997 (5)	0.0798 (5)	−0.0549 (5)	0.095 (2)*	0.752 (6)
H20	0.3536 (4)	0.0250 (4)	−0.1846 (6)	0.131 (3)*	0.752 (6)
H19	0.3044 (4)	0.1331 (6)	−0.3298 (5)	0.123 (3)*	0.752 (6)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Fe1	0.02935 (14)	0.02685 (14)	0.02502 (13)	−0.00080 (10)	0.01024 (10)	−0.00532 (9)
S2	0.0391 (3)	0.0445 (3)	0.0611 (4)	0.0077 (2)	0.0222 (3)	0.0054 (3)
S1	0.0936 (6)	0.0617 (4)	0.0436 (3)	−0.0418 (4)	0.0391 (4)	−0.0236 (3)
N4	0.0274 (7)	0.0211 (7)	0.0247 (7)	0.0029 (5)	0.0082 (5)	−0.0004 (5)
N5	0.0315 (7)	0.0230 (7)	0.0220 (6)	0.0037 (6)	0.0075 (6)	−0.0006 (5)
N3	0.0303 (7)	0.0363 (8)	0.0223 (7)	0.0031 (6)	0.0097 (6)	−0.0014 (6)
N6	0.0306 (7)	0.0247 (7)	0.0233 (7)	0.0016 (6)	0.0079 (6)	0.0018 (6)
N1	0.0452 (9)	0.0307 (8)	0.0385 (9)	−0.0057 (7)	0.0187 (8)	−0.0052 (7)
N2	0.0431 (10)	0.0460 (11)	0.0372 (9)	0.0012 (8)	0.0103 (8)	0.0002 (8)
C19	0.0316 (9)	0.0221 (8)	0.0238 (7)	0.0003 (7)	0.0087 (7)	−0.0019 (6)
C13	0.0267 (8)	0.0227 (8)	0.0259 (8)	0.0017 (6)	0.0084 (6)	0.0001 (6)
C18	0.0385 (10)	0.0252 (9)	0.0329 (9)	−0.0037 (7)	0.0111 (8)	−0.0040 (7)
C7	0.0292 (8)	0.0369 (10)	0.0201 (7)	−0.0037 (7)	0.0078 (6)	−0.0014 (7)
C9	0.0428 (10)	0.0217 (8)	0.0267 (8)	0.0042 (7)	0.0094 (8)	0.0011 (7)
C12	0.0272 (9)	0.0300 (9)	0.0335 (9)	−0.0014 (7)	0.0075 (7)	0.0006 (7)
C14	0.0271 (8)	0.0237 (8)	0.0365 (9)	0.0036 (7)	0.0097 (7)	−0.0024 (7)
C20	0.0317 (9)	0.0214 (8)	0.0346 (9)	0.0033 (7)	0.0086 (7)	−0.0047 (7)
C10	0.0497 (12)	0.0241 (9)	0.0320 (9)	−0.0050 (8)	0.0115 (8)	−0.0013 (7)
C15	0.0320 (9)	0.0357 (10)	0.0301 (9)	0.0039 (8)	0.0056 (7)	0.0040 (8)
C8	0.0366 (10)	0.0354 (10)	0.0250 (8)	0.0047 (8)	0.0096 (7)	0.0076 (7)
C17	0.0385 (11)	0.0379 (11)	0.0360 (10)	−0.0115 (9)	0.0102 (8)	−0.0085 (8)
C11	0.0376 (10)	0.0317 (10)	0.0339 (9)	−0.0075 (8)	0.0086 (8)	−0.0011 (8)
C2	0.0323 (9)	0.0367 (10)	0.0336 (9)	0.0040 (8)	0.0111 (8)	0.0022 (8)
C16	0.0329 (10)	0.0434 (12)	0.0338 (10)	−0.0038 (9)	0.0045 (8)	−0.0007 (8)
C1	0.0457 (11)	0.0331 (10)	0.0311 (9)	−0.0131 (8)	0.0157 (8)	−0.0086 (8)
C3	0.0375 (10)	0.0542 (13)	0.0322 (10)	0.0125 (9)	0.0129 (8)	−0.0029 (9)
C6	0.0405 (11)	0.0627 (14)	0.0255 (9)	−0.0040 (10)	0.0138 (8)	0.0048 (9)
C4	0.0408 (12)	0.0818 (18)	0.0391 (11)	0.0111 (12)	0.0199 (9)	−0.0105 (12)
C5	0.0425 (12)	0.095 (2)	0.0318 (10)	−0.0001 (13)	0.0216 (9)	−0.0037 (12)
C24a	0.050 (3)	0.060 (3)	0.046 (2)	−0.0164 (19)	0.0251 (19)	−0.0175 (18)
C25a	0.0383 (16)	0.062 (2)	0.059 (2)	−0.0112 (15)	0.0216 (15)	−0.0189 (19)
C23a	0.064 (3)	0.058 (3)	0.111 (5)	−0.015 (2)	0.025 (3)	−0.014 (3)
C26a	0.067 (2)	0.113 (4)	0.0467 (19)	−0.049 (3)	0.0305 (17)	−0.035 (2)
F1	0.131 (3)	0.240 (5)	0.0501 (16)	−0.100 (3)	0.0220 (16)	0.010 (2)
C21a	0.094 (4)	0.114 (5)	0.139 (5)	−0.059 (4)	0.091 (4)	−0.093 (4)
C22a	0.077 (4)	0.060 (3)	0.215 (9)	−0.017 (2)	0.082 (5)	−0.055 (4)
C23	0.077 (4)	0.060 (3)	0.215 (9)	−0.017 (2)	0.082 (5)	−0.055 (4)
C22	0.094 (4)	0.114 (5)	0.139 (5)	−0.059 (4)	0.091 (4)	−0.093 (4)
F1a	0.102 (13)	0.097 (12)	0.080 (10)	−0.038 (9)	0.060 (9)	−0.052 (9)
C21	0.067 (2)	0.113 (4)	0.0467 (19)	−0.049 (3)	0.0305 (17)	−0.035 (2)
C26	0.0383 (16)	0.062 (2)	0.059 (2)	−0.0112 (15)	0.0216 (15)	−0.0189 (19)
C25	0.050 (3)	0.060 (3)	0.046 (2)	−0.0164 (19)	0.0251 (19)	−0.0175 (18)
C24	0.064 (3)	0.058 (3)	0.111 (5)	−0.015 (2)	0.025 (3)	−0.014 (3)
F1b	0.106 (10)	0.096 (10)	0.073 (8)	0.058 (7)	0.042 (6)	0.019 (6)
C21b	0.051 (10)	0.050 (10)	0.037 (6)	0.011 (6)	0.019 (4)	−0.004 (4)
C26b	0.099 (16)	0.074 (13)	0.046 (7)	0.042 (8)	0.035 (5)	0.009 (5)
C25b	0.050 (10)	0.040 (10)	0.032 (7)	0.002 (6)	0.016 (5)	−0.005 (5)
C24b	0.044 (10)	0.042 (10)	0.031 (8)	−0.002 (6)	0.013 (5)	−0.006 (5)
C23b	0.025 (9)	0.028 (10)	0.028 (8)	−0.007 (5)	0.007 (4)	−0.010 (5)
C22b	0.025 (7)	0.030 (8)	0.024 (6)	−0.006 (5)	0.005 (4)	−0.008 (4)

Geometric parameters (Å, º)

Fe1—N4	2.2231 (15)	C16—H8	1.1030
Fe1—N5	2.1785 (15)	C3—H1	1.1030
Fe1—N3	2.1726 (15)	C3—C4	1.383 (3)
Fe1—N6	2.1733 (16)	C6—H4	1.1030
Fe1—N1	2.0943 (18)	C6—C5	1.387 (3)
Fe1—N2	2.054 (2)	C4—H2	1.1030
S2—C2	1.620 (2)	C4—C5	1.387 (4)
S1—C1	1.614 (2)	C5—H3	1.1030
N4—C14	1.475 (2)	C24a—C25a	1.371 (5)
N4—C20	1.479 (2)	C24a—C23a	1.376 (6)
N4—C8	1.482 (2)	C24a—H21a	1.1030
N5—C13	1.343 (2)	C25a—C26a	1.358 (5)
N5—C9	1.345 (2)	C25a—H22a	1.1030
N3—C7	1.338 (2)	C23a—C22a	1.392 (8)
N3—C3	1.343 (3)	C23a—H20a	1.1030
N6—C19	1.339 (2)	C26a—C21a	1.367 (8)
N6—C15	1.340 (2)	C26a—H23a	1.1030
N1—C1	1.162 (3)	F1—C21	1.275 (6)
N2—C2	1.168 (3)	C21a—C22a	1.364 (9)
C19—C18	1.395 (2)	C21a—F1a	1.357 (13)
C19—C20	1.506 (3)	C22a—H19a	1.1030
C13—C12	1.392 (2)	C23—C22	1.364 (9)
C13—C14	1.504 (2)	C23—C24	1.392 (8)
C18—H10	1.1030	C23—H20	1.1030
C18—C17	1.385 (3)	C22—C21	1.367 (8)
C7—C8	1.508 (3)	C22—H19	1.1030
C7—C6	1.390 (3)	C21—C26	1.358 (5)
C9—H13	1.1030	C26—C25	1.371 (5)
C9—C10	1.388 (3)	C26—H23	1.1030
C12—H16	1.1030	C25—C24	1.376 (6)
C12—C11	1.387 (3)	C25—H22	1.1030
C14—H18	1.1110	C24—H21	1.1030
C14—H17	1.1110	F1b—C21b	1.351 (15)
C20—H11	1.1110	C21b—C26b	1.380 (13)
C20—H12	1.1110	C21b—C22b	1.368 (13)
C10—H14	1.1030	C26b—C25b	1.380 (13)
C10—C11	1.389 (3)	C26b—H23b	1.1030
C15—H7	1.1030	C25b—C24b	1.372 (13)
C15—C16	1.388 (3)	C25b—H22b	1.1030
C8—H5	1.1110	C24b—C23b	1.386 (14)
C8—H6	1.1110	C24b—H21b	1.1030
C17—H9	1.1030	C23b—C22b	1.388 (14)
C17—C16	1.392 (3)	C23b—H20b	1.1030
C11—H15	1.1030	C22b—H19b	1.1030
N5—Fe1—N4	76.52 (5)	C16—C17—H9	120.48 (12)
N3—Fe1—N4	78.63 (6)	C10—C11—C12	118.84 (18)
N3—Fe1—N5	89.76 (6)	H15—C11—C12	120.58 (12)
N6—Fe1—N4	76.23 (5)	H15—C11—C10	120.58 (12)
N6—Fe1—N5	152.74 (6)	N2—C2—S2	179.7 (2)
N6—Fe1—N3	84.30 (6)	C17—C16—C15	118.60 (18)
N1—Fe1—N4	91.47 (6)	H8—C16—C15	120.70 (12)
N1—Fe1—N5	91.73 (6)	H8—C16—C17	120.70 (12)
N1—Fe1—N3	169.36 (7)	N1—C1—S1	178.5 (2)
N1—Fe1—N6	89.60 (6)	H1—C3—N3	118.60 (12)
N2—Fe1—N4	172.28 (7)	C4—C3—N3	122.8 (2)
N2—Fe1—N5	100.15 (7)	C4—C3—H1	118.60 (15)
N2—Fe1—N3	94.49 (7)	H4—C6—C7	120.49 (13)
N2—Fe1—N6	106.82 (7)	C5—C6—C7	119.0 (2)
N2—Fe1—N1	95.61 (7)	C5—C6—H4	120.49 (14)
C14—N4—Fe1	105.77 (11)	H2—C4—C3	120.75 (15)
C20—N4—Fe1	105.78 (10)	C5—C4—C3	118.5 (2)
C20—N4—C14	110.67 (14)	C5—C4—H2	120.75 (13)
C8—N4—Fe1	111.11 (11)	C4—C5—C6	119.0 (2)
C8—N4—C14	111.27 (14)	H3—C5—C6	120.49 (14)
C8—N4—C20	111.94 (15)	H3—C5—C4	120.49 (13)
C13—N5—Fe1	114.73 (12)	C23a—C24a—C25a	120.9 (5)
C9—N5—Fe1	126.86 (13)	H21a—C24a—C25a	119.5 (3)
C9—N5—C13	118.41 (16)	H21a—C24a—C23a	119.5 (3)
C7—N3—Fe1	116.21 (12)	C26a—C25a—C24a	119.1 (4)
C3—N3—Fe1	125.03 (14)	H22a—C25a—C24a	120.4 (3)
C3—N3—C7	118.65 (17)	H22a—C25a—C26a	120.4 (3)
C19—N6—Fe1	115.18 (12)	C22a—C23a—C24a	118.2 (6)
C15—N6—Fe1	126.06 (13)	H20a—C23a—C24a	120.9 (3)
C15—N6—C19	118.75 (16)	H20a—C23a—C22a	120.9 (4)
C1—N1—Fe1	169.67 (18)	C21a—C26a—C25a	121.9 (5)
C2—N2—Fe1	177.66 (18)	H23a—C26a—C25a	119.0 (3)
C18—C19—N6	122.32 (17)	H23a—C26a—C21a	119.0 (3)
C20—C19—N6	115.96 (15)	C22a—C21a—C26a	118.7 (4)
C20—C19—C18	121.65 (16)	F1a—C21a—C26a	104.4 (10)
C12—C13—N5	122.15 (16)	F1a—C21a—C22a	136.9 (10)
C14—C13—N5	116.05 (15)	C21a—C22a—C23a	121.2 (5)
C14—C13—C12	121.77 (16)	H19a—C22a—C23a	119.4 (4)
H10—C18—C19	120.65 (11)	H19a—C22a—C21a	119.4 (3)
C17—C18—C19	118.70 (18)	C24—C23—C22	121.2 (5)
C17—C18—H10	120.65 (12)	H20—C23—C22	119.4 (3)
C8—C7—N3	118.45 (16)	H20—C23—C24	119.4 (4)
C6—C7—N3	122.03 (19)	C21—C22—C23	118.7 (4)
C6—C7—C8	119.48 (18)	H19—C22—C23	120.7 (3)
H13—C9—N5	118.63 (11)	H19—C22—C21	120.7 (3)
C10—C9—N5	122.74 (18)	C22—C21—F1	115.3 (5)
C10—C9—H13	118.63 (11)	C26—C21—F1	122.8 (6)
H16—C12—C13	120.41 (11)	C26—C21—C22	121.9 (5)
C11—C12—C13	119.18 (18)	C25—C26—C21	119.1 (4)
C11—C12—H16	120.41 (12)	H23—C26—C21	120.4 (3)
C13—C14—N4	111.15 (14)	H23—C26—C25	120.4 (3)
H18—C14—N4	109.40 (9)	C24—C25—C26	120.9 (5)
H18—C14—C13	109.40 (10)	H22—C25—C26	119.5 (3)
H17—C14—N4	109.40 (9)	H22—C25—C24	119.5 (3)
H17—C14—C13	109.40 (10)	C25—C24—C23	118.2 (6)
H17—C14—H18	108.0	H21—C24—C23	120.9 (4)
C19—C20—N4	111.02 (14)	H21—C24—C25	120.9 (3)
H11—C20—N4	109.43 (9)	C26b—C21b—F1b	116.3 (16)
H11—C20—C19	109.43 (10)	C22b—C21b—F1b	119.5 (16)
H12—C20—N4	109.43 (10)	C22b—C21b—C26b	123.9 (16)
H12—C20—C19	109.43 (10)	C25b—C26b—C21b	117.1 (16)
H12—C20—H11	108.0	H23b—C26b—C21b	121.4 (11)
H14—C10—C9	120.66 (11)	H23b—C26b—C25b	121.4 (11)
C11—C10—C9	118.68 (18)	C24b—C25b—C26b	120.1 (16)
C11—C10—H14	120.66 (12)	H22b—C25b—C26b	120.0 (11)
H7—C15—N6	118.73 (11)	H22b—C25b—C24b	120.0 (11)
C16—C15—N6	122.54 (19)	C23b—C24b—C25b	122.0 (16)
C16—C15—H7	118.73 (12)	H21b—C24b—C25b	119.0 (11)
C7—C8—N4	115.11 (15)	H21b—C24b—C23b	119.0 (11)
H5—C8—N4	108.49 (10)	C22b—C23b—C24b	118.3 (17)
H5—C8—C7	108.49 (10)	H20b—C23b—C24b	120.9 (12)
H6—C8—N4	108.49 (10)	H20b—C23b—C22b	120.9 (12)
H6—C8—C7	108.49 (11)	C23b—C22b—C21b	118.4 (16)
H6—C8—H5	107.5	H19b—C22b—C21b	120.8 (11)
H9—C17—C18	120.48 (12)	H19b—C22b—C23b	120.8 (12)
C16—C17—C18	119.04 (18)
Fe1—N4—C14—C13	−42.59 (11)	C7—C8—N4—C20	111.48 (17)
Fe1—N4—C20—C19	42.37 (11)	C7—C6—C5—C4	−0.2 (3)
Fe1—N4—C8—C7	−6.54 (12)	C9—N5—C13—C12	−0.32 (19)
Fe1—N5—C13—C12	179.33 (12)	C9—N5—C13—C14	177.37 (16)
Fe1—N5—C13—C14	−2.98 (13)	C9—C10—C11—C12	0.1 (2)
Fe1—N5—C9—C10	−179.91 (15)	C14—C13—C12—C11	−176.76 (18)
Fe1—N3—C7—C8	−5.63 (15)	C20—C19—N6—C15	−178.12 (16)
Fe1—N3—C7—C6	176.49 (14)	C20—C19—C18—C17	176.02 (18)
Fe1—N3—C3—C4	−176.20 (19)	C8—C7—N3—C3	178.17 (18)
Fe1—N6—C19—C18	177.88 (12)	C8—C7—C6—C5	−177.9 (2)
Fe1—N6—C19—C20	0.87 (13)	C3—N3—C7—C6	0.3 (2)
Fe1—N6—C15—C16	−176.88 (16)	C3—C4—C5—C6	0.2 (3)
N4—C14—C13—N5	32.04 (17)	C24a—C25a—C26a—C21a	1.3 (5)
N4—C14—C13—C12	−150.26 (15)	C24a—C23a—C22a—C21a	−0.6 (6)
N4—C20—C19—N6	−30.45 (17)	C25a—C24a—C23a—C22a	1.5 (7)
N4—C20—C19—C18	152.52 (15)	C25a—C26a—C21a—C22a	−0.4 (5)
N4—C8—C7—N3	8.3 (2)	C25a—C26a—C21a—F1a	176.7 (7)
N4—C8—C7—C6	−173.76 (17)	C23a—C24a—C25a—C26a	−1.8 (5)
N5—C13—C12—C11	0.8 (2)	C23a—C22a—C21a—C26a	−0.0 (6)
N5—C9—C10—C11	0.4 (2)	C23a—C22a—C21a—F1a	−175.8 (10)
N3—C7—C6—C5	−0.0 (2)	F1—C21—C22—C23	−178.0 (4)
N3—C3—C4—C5	0.1 (3)	F1—C21—C26—C25	178.8 (5)
N6—C19—C18—C17	−0.8 (2)	C23—C22—C21—C26	−0.4 (5)
N6—C15—C16—C17	−0.9 (2)	C23—C24—C25—C26	1.5 (7)
C19—N6—C15—C16	1.99 (19)	C22—C23—C24—C25	−0.6 (6)
C19—C18—C17—C16	1.9 (2)	C22—C21—C26—C25	1.3 (5)
C19—C20—N4—C14	156.48 (15)	C21—C22—C23—C24	−0.0 (5)
C19—C20—N4—C8	−78.78 (16)	C21—C26—C25—C24	−1.8 (5)
C13—N5—C9—C10	−0.31 (19)	F1b—C21b—C26b—C25b	−174.9 (17)
C13—C12—C11—C10	−0.6 (2)	F1b—C21b—C22b—C23b	177 (2)
C13—C14—N4—C20	−156.70 (15)	C21b—C26b—C25b—C24b	1 (3)
C13—C14—N4—C8	78.17 (16)	C21b—C22b—C23b—C24b	−5 (3)
C18—C19—N6—C15	−1.1 (2)	C26b—C21b—C22b—C23b	3 (3)
C18—C17—C16—C15	−1.1 (2)	C26b—C25b—C24b—C23b	−4 (3)
C7—N3—C3—C4	−0.4 (2)	C25b—C26b—C21b—C22b	−1 (3)
C7—C8—N4—C14	−124.11 (16)	C25b—C24b—C23b—C22b	6 (4)

Bis(thiocyanato-κN)[tris(pyridin-2-ylmethyl)amine-κ⁴N,N',N'',N''']iron(II) fluorobenzene monosolvate (f_165K)

Crystal data

[Fe(NCS)2(C18H18N4)]·C6H5F	F(000) = 1155.072
Mr = 558.49	Dx = 1.405 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
a = 15.2066 (3) Å	Cell parameters from 58161 reflections
b = 12.0024 (2) Å	θ = 2.1–32.6°
c = 15.4362 (3) Å	µ = 0.76 mm^−1
β = 110.469 (2)°	T = 165 K
V = 2639.47 (9) Å^3	Block, yellow
Z = 4	0.31 × 0.2 × 0.12 mm

Data collection

Rigaku XtaLAB Synergy-R diffractometer with a HyPix-Arc 100 detector	6545 independent reflections
Radiation source: micro-focus sealed X-ray tube, Mova (Mo) X-ray Source	6148 reflections with I ≥ 2σ(I)
Mirror monochromator	Rint = 0.013
Detector resolution: 10.0000 pixels mm^-1	θmax = 28.3°, θmin = 2.2°
ω scans	h = −20→20
Absorption correction: gaussian (CrysAlis PRO; Rigaku OD, 2025)	k = −16→16
Tmin = 0.668, Tmax = 1.000	l = −20→17
76127 measured reflections

Refinement

Refinement on F^2	76 constraints
Least-squares matrix: full	Primary atom site location: dual
R[F^2 > 2σ(F^2)] = 0.035	H-atom parameters constrained
wR(F^2) = 0.094	w = 1/[σ^2(Fo^2) + (0.0428P)^2 + 1.8169P] where P = (Fo^2 + 2Fc^2)/3
S = 1.05	(Δ/σ)max = −0.001
6545 reflections	Δρmax = 1.00 e Å^−3
408 parameters	Δρmin = −0.51 e Å^−3
155 restraints

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Fe1	0.344491 (15)	0.331216 (18)	0.196423 (14)	0.02604 (7)
S2	0.52861 (3)	0.00268 (4)	0.32500 (4)	0.04644 (13)
S1	0.23444 (11)	0.34397 (12)	0.45595 (9)	0.0640 (2)
N4	0.25876 (9)	0.47253 (10)	0.11581 (8)	0.0249 (2)
N5	0.21422 (9)	0.25151 (11)	0.10848 (8)	0.0264 (3)
N6	0.43450 (9)	0.47702 (11)	0.24479 (8)	0.0267 (3)
N3	0.39186 (9)	0.33993 (12)	0.07831 (9)	0.0302 (3)
N1	0.29108 (11)	0.35459 (12)	0.30366 (11)	0.0373 (3)
N2	0.42373 (12)	0.19342 (14)	0.25312 (11)	0.0428 (4)
C19	0.39038 (11)	0.57547 (12)	0.22649 (10)	0.0264 (3)
C13	0.14216 (11)	0.32170 (12)	0.07088 (10)	0.0260 (3)
C18	0.43740 (12)	0.67597 (13)	0.25537 (11)	0.0332 (3)
H10	0.39936 (12)	0.75586 (13)	0.23845 (11)	0.0398 (4)*
C12	0.05470 (11)	0.28485 (14)	0.01254 (11)	0.0319 (3)
H16	−0.00295 (11)	0.34468 (14)	−0.01785 (11)	0.0383 (4)*
C8	0.27601 (12)	0.48976 (15)	0.02815 (11)	0.0335 (3)
H5	0.21017 (12)	0.47114 (15)	−0.03028 (11)	0.0402 (4)*
H6	0.29270 (12)	0.57912 (15)	0.02312 (11)	0.0402 (4)*
C7	0.35389 (11)	0.42049 (14)	0.01683 (10)	0.0298 (3)
C14	0.16014 (10)	0.44223 (13)	0.09846 (11)	0.0302 (3)
H18	0.14337 (10)	0.45742 (13)	0.16198 (11)	0.0362 (4)*
H17	0.11341 (10)	0.49575 (13)	0.04252 (11)	0.0362 (4)*
C9	0.20080 (12)	0.14252 (13)	0.08883 (11)	0.0312 (3)
H13	0.26010 (12)	0.08480 (13)	0.11909 (11)	0.0374 (4)*
C20	0.28583 (11)	0.57089 (13)	0.17700 (11)	0.0309 (3)
H11	0.26239 (11)	0.64781 (13)	0.13524 (11)	0.0371 (4)*
H12	0.25012 (11)	0.56743 (13)	0.22863 (11)	0.0371 (4)*
C10	0.11530 (13)	0.09939 (14)	0.03197 (11)	0.0363 (4)
H14	0.10676 (13)	0.00916 (14)	0.01803 (11)	0.0435 (4)*
C15	0.52727 (12)	0.47566 (15)	0.29103 (11)	0.0345 (3)
H7	0.56401 (12)	0.39477 (15)	0.30395 (11)	0.0414 (4)*
C2	0.46756 (11)	0.11340 (14)	0.28295 (11)	0.0336 (3)
C11	0.04088 (13)	0.17196 (14)	−0.00695 (12)	0.0361 (4)
H15	−0.02793 (13)	0.14055 (14)	−0.05248 (12)	0.0434 (4)*
C1	0.26722 (13)	0.35159 (14)	0.36725 (12)	0.0359 (4)
C17	0.53270 (13)	0.67377 (15)	0.30570 (12)	0.0387 (4)
H9	0.57135 (13)	0.75178 (15)	0.33144 (12)	0.0464 (5)*
C16	0.57900 (12)	0.57178 (16)	0.32333 (12)	0.0389 (4)
H8	0.65513 (12)	0.56742 (16)	0.36212 (12)	0.0467 (4)*
C3	0.45930 (13)	0.27570 (18)	0.06677 (13)	0.0427 (4)
H1	0.49087 (13)	0.20963 (18)	0.11787 (13)	0.0512 (5)*
C25	0.2213 (4)	0.2209 (5)	−0.1312 (3)	0.0524 (12)	0.733 (5)
H22	0.1989 (4)	0.2471 (5)	−0.0736 (3)	0.0629 (15)*	0.733 (5)
C6	0.38189 (13)	0.43908 (19)	−0.05867 (12)	0.0445 (4)
H4	0.34919 (13)	0.50591 (19)	−0.10860 (12)	0.0533 (5)*
C26	0.1922 (3)	0.2805 (3)	−0.2117 (3)	0.0538 (9)	0.733 (5)
H23	0.1450 (3)	0.3525 (3)	−0.2198 (3)	0.0646 (10)*	0.733 (5)
C4	0.49079 (15)	0.2890 (2)	−0.00654 (15)	0.0559 (6)
H2	0.54597 (15)	0.2343 (2)	−0.01409 (15)	0.0671 (7)*
C5	0.45135 (15)	0.3726 (2)	−0.07029 (14)	0.0575 (6)
H3	0.47497 (15)	0.3859 (2)	−0.12941 (14)	0.0690 (7)*
C24	0.2779 (4)	0.1289 (5)	−0.1206 (4)	0.0822 (15)	0.733 (5)
H21	0.2999 (4)	0.0800 (5)	−0.0561 (4)	0.0987 (18)*	0.733 (5)
C21	0.2220 (3)	0.2501 (4)	−0.2814 (2)	0.0750 (12)	0.733 (5)
F1	0.1971 (3)	0.3011 (4)	−0.35826 (18)	0.152 (2)	0.733 (5)
C22	0.2792 (4)	0.1599 (5)	−0.2742 (4)	0.103 (2)	0.733 (5)
H19	0.3027 (4)	0.1366 (5)	−0.3317 (4)	0.124 (2)*	0.733 (5)
C23	0.3066 (3)	0.0992 (4)	−0.1941 (6)	0.112 (2)	0.733 (5)
H20	0.3521 (3)	0.0257 (4)	−0.1875 (6)	0.135 (3)*	0.733 (5)
F1a	0.2890 (10)	0.1513 (11)	−0.3581 (8)	0.092 (5)	0.147 (5)
C21a	0.2792 (4)	0.1599 (5)	−0.2742 (4)	0.103 (2)	0.147 (5)
C26a	0.2220 (3)	0.2501 (4)	−0.2814 (2)	0.0750 (12)	0.147 (5)
H23a	0.1995 (3)	0.2995 (4)	−0.3458 (2)	0.0899 (14)*	0.147 (5)
C25a	0.1922 (3)	0.2805 (3)	−0.2117 (3)	0.0538 (9)	0.147 (5)
H22a	0.1450 (3)	0.3525 (3)	−0.2198 (3)	0.0646 (10)*	0.147 (5)
C24a	0.2213 (4)	0.2209 (5)	−0.1312 (3)	0.0524 (12)	0.147 (5)
H21a	0.1989 (4)	0.2471 (5)	−0.0736 (3)	0.0629 (15)*	0.147 (5)
C23a	0.2779 (4)	0.1289 (5)	−0.1206 (4)	0.0822 (15)	0.147 (5)
H20a	0.2999 (4)	0.0800 (5)	−0.0561 (4)	0.0987 (18)*	0.147 (5)
C22a	0.3066 (3)	0.0992 (4)	−0.1941 (6)	0.112 (2)	0.147 (5)
H19a	0.3521 (3)	0.0257 (4)	−0.1875 (6)	0.135 (3)*	0.147 (5)
F1b	0.3768 (10)	0.0047 (12)	−0.1199 (9)	0.080 (4)	0.12
C21b	0.3117 (16)	0.0847 (18)	−0.1543 (12)	0.053 (6)	0.12
C26b	0.2978 (17)	0.1129 (18)	−0.2443 (12)	0.074 (8)	0.12
H23b	0.3337 (17)	0.0677 (18)	−0.2845 (12)	0.089 (10)*	0.12
C25b	0.2375 (16)	0.1995 (17)	−0.2827 (13)	0.041 (5)	0.12
H22b	0.2230 (16)	0.2235 (17)	−0.3553 (13)	0.049 (6)*	0.12
C24b	0.1954 (19)	0.256 (2)	−0.2305 (16)	0.042 (5)	0.12
H21b	0.1510 (19)	0.328 (2)	−0.2607 (16)	0.050 (6)*	0.12
C23b	0.207 (2)	0.224 (3)	−0.1410 (18)	0.035 (6)	0.12
H20b	0.167 (2)	0.265 (3)	−0.1023 (18)	0.042 (7)*	0.12
C22b	0.270 (2)	0.138 (2)	−0.1014 (14)	0.035 (4)	0.12
H19b	0.286 (2)	0.115 (2)	−0.0284 (14)	0.042 (5)*	0.12

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Fe1	0.02883 (12)	0.02502 (12)	0.02396 (11)	0.00057 (8)	0.00883 (8)	−0.00293 (8)
S2	0.0394 (2)	0.0402 (3)	0.0629 (3)	0.01029 (19)	0.0220 (2)	0.0087 (2)
S1	0.0963 (5)	0.0653 (4)	0.0439 (3)	−0.0443 (3)	0.0415 (3)	−0.0246 (3)
N4	0.0267 (6)	0.0214 (6)	0.0254 (6)	0.0030 (5)	0.0077 (5)	−0.0008 (5)
N5	0.0309 (6)	0.0231 (6)	0.0234 (5)	0.0027 (5)	0.0072 (5)	−0.0004 (5)
N6	0.0302 (6)	0.0238 (6)	0.0241 (6)	0.0012 (5)	0.0070 (5)	0.0013 (5)
N3	0.0300 (6)	0.0377 (7)	0.0234 (6)	0.0036 (5)	0.0099 (5)	−0.0016 (5)
N1	0.0467 (8)	0.0330 (7)	0.0359 (7)	−0.0065 (6)	0.0191 (6)	−0.0050 (6)
N2	0.0434 (8)	0.0414 (8)	0.0395 (8)	0.0059 (7)	0.0095 (7)	0.0038 (7)
C19	0.0313 (7)	0.0225 (7)	0.0246 (6)	−0.0001 (6)	0.0088 (6)	−0.0014 (5)
C13	0.0272 (7)	0.0231 (7)	0.0267 (7)	0.0014 (5)	0.0080 (6)	0.0001 (5)
C18	0.0380 (9)	0.0258 (8)	0.0341 (8)	−0.0038 (6)	0.0106 (7)	−0.0042 (6)
C12	0.0273 (7)	0.0303 (8)	0.0347 (8)	−0.0016 (6)	0.0066 (6)	0.0008 (6)
C8	0.0370 (8)	0.0361 (8)	0.0257 (7)	0.0051 (7)	0.0089 (6)	0.0070 (6)
C7	0.0291 (7)	0.0386 (8)	0.0209 (6)	−0.0034 (6)	0.0079 (5)	−0.0012 (6)
C14	0.0262 (7)	0.0246 (7)	0.0381 (8)	0.0039 (6)	0.0092 (6)	−0.0023 (6)
C9	0.0408 (9)	0.0227 (7)	0.0274 (7)	0.0026 (6)	0.0087 (6)	0.0003 (6)
C20	0.0317 (7)	0.0217 (7)	0.0366 (8)	0.0035 (6)	0.0086 (6)	−0.0045 (6)
C10	0.0475 (10)	0.0253 (8)	0.0330 (8)	−0.0055 (7)	0.0102 (7)	−0.0007 (6)
C15	0.0323 (8)	0.0349 (9)	0.0315 (7)	0.0030 (7)	0.0052 (6)	0.0033 (6)
C2	0.0316 (8)	0.0333 (8)	0.0353 (8)	0.0057 (6)	0.0110 (6)	0.0046 (7)
C11	0.0357 (8)	0.0332 (9)	0.0355 (8)	−0.0086 (7)	0.0075 (7)	−0.0020 (7)
C1	0.0463 (9)	0.0340 (8)	0.0301 (8)	−0.0138 (7)	0.0165 (7)	−0.0083 (6)
C17	0.0384 (9)	0.0368 (9)	0.0378 (9)	−0.0105 (7)	0.0094 (7)	−0.0078 (7)
C16	0.0321 (8)	0.0429 (10)	0.0353 (8)	−0.0045 (7)	0.0037 (7)	−0.0010 (7)
C3	0.0375 (9)	0.0566 (11)	0.0348 (9)	0.0132 (8)	0.0138 (7)	−0.0046 (8)
C25	0.051 (2)	0.063 (3)	0.0489 (18)	−0.0194 (16)	0.0247 (17)	−0.0196 (16)
C6	0.0415 (9)	0.0667 (13)	0.0271 (8)	−0.0043 (9)	0.0145 (7)	0.0056 (8)
C26	0.0406 (14)	0.062 (2)	0.063 (2)	−0.0098 (13)	0.0237 (14)	−0.0193 (16)
C4	0.0416 (10)	0.0895 (17)	0.0420 (10)	0.0129 (11)	0.0215 (8)	−0.0117 (11)
C5	0.0442 (10)	0.1015 (19)	0.0343 (9)	−0.0005 (11)	0.0229 (8)	−0.0036 (11)
C24	0.062 (2)	0.061 (2)	0.117 (4)	−0.0148 (18)	0.024 (3)	−0.012 (3)
C21	0.068 (2)	0.115 (4)	0.0498 (17)	−0.048 (2)	0.0300 (15)	−0.034 (2)
F1	0.141 (3)	0.254 (5)	0.0544 (15)	−0.108 (3)	0.0239 (16)	0.010 (2)
C22	0.093 (3)	0.115 (4)	0.142 (5)	−0.057 (3)	0.091 (3)	−0.090 (4)
C23	0.076 (3)	0.056 (2)	0.228 (8)	−0.016 (2)	0.082 (4)	−0.055 (4)
F1a	0.105 (10)	0.111 (11)	0.077 (8)	−0.025 (8)	0.052 (7)	−0.044 (7)
C21a	0.093 (3)	0.115 (4)	0.142 (5)	−0.057 (3)	0.091 (3)	−0.090 (4)
C26a	0.068 (2)	0.115 (4)	0.0498 (17)	−0.048 (2)	0.0300 (15)	−0.034 (2)
C25a	0.0406 (14)	0.062 (2)	0.063 (2)	−0.0098 (13)	0.0237 (14)	−0.0193 (16)
C24a	0.051 (2)	0.063 (3)	0.0489 (18)	−0.0194 (16)	0.0247 (17)	−0.0196 (16)
C23a	0.062 (2)	0.061 (2)	0.117 (4)	−0.0148 (18)	0.024 (3)	−0.012 (3)
C22a	0.076 (3)	0.056 (2)	0.228 (8)	−0.016 (2)	0.082 (4)	−0.055 (4)
F1b	0.090 (8)	0.083 (8)	0.075 (7)	0.037 (6)	0.038 (5)	0.010 (5)
C21b	0.062 (10)	0.063 (10)	0.041 (6)	0.016 (6)	0.027 (4)	−0.000 (4)
C26b	0.105 (15)	0.078 (13)	0.052 (7)	0.043 (8)	0.043 (5)	0.011 (5)
C25b	0.050 (9)	0.043 (9)	0.036 (7)	0.000 (6)	0.022 (4)	−0.005 (5)
C24b	0.045 (9)	0.048 (10)	0.036 (8)	−0.004 (5)	0.018 (5)	−0.008 (5)
C23b	0.031 (9)	0.043 (10)	0.033 (8)	−0.005 (5)	0.015 (5)	−0.010 (5)
C22b	0.032 (7)	0.044 (9)	0.030 (6)	−0.004 (5)	0.013 (4)	−0.008 (4)

Geometric parameters (Å, º)

Fe1—N4	2.2338 (12)	C16—H8	1.1030
Fe1—N5	2.1912 (13)	C3—H1	1.1030
Fe1—N6	2.1860 (13)	C3—C4	1.383 (3)
Fe1—N3	2.1846 (13)	C25—H22	1.1030
Fe1—N1	2.1021 (15)	C25—C26	1.366 (5)
Fe1—N2	2.0532 (17)	C25—C24	1.374 (6)
S2—C2	1.6210 (17)	C6—H4	1.1030
S1—C1	1.615 (2)	C6—C5	1.385 (3)
N4—C8	1.4802 (19)	C26—H23	1.1030
N4—C14	1.4738 (19)	C26—C21	1.356 (4)
N4—C20	1.4777 (19)	C4—H2	1.1030
N5—C13	1.3426 (19)	C4—C5	1.387 (4)
N5—C9	1.342 (2)	C5—H3	1.1030
N6—C19	1.3392 (19)	C24—H21	1.1030
N6—C15	1.340 (2)	C24—C23	1.397 (8)
N3—C7	1.336 (2)	C21—F1	1.269 (5)
N3—C3	1.344 (2)	C21—C22	1.369 (7)
N1—C1	1.160 (2)	C22—H19	1.1030
N2—C2	1.168 (2)	C22—C23	1.368 (8)
C19—C18	1.394 (2)	C23—H20	1.1030
C19—C20	1.505 (2)	F1a—C21a	1.359 (11)
C13—C12	1.392 (2)	C21a—C26a	1.369 (7)
C13—C14	1.506 (2)	C21a—C22a	1.368 (8)
C18—H10	1.1030	C26a—H23a	1.1030
C18—C17	1.385 (2)	C26a—C25a	1.356 (4)
C12—H16	1.1030	C25a—H22a	1.1030
C12—C11	1.388 (2)	C25a—C24a	1.366 (5)
C8—H5	1.1110	C24a—H21a	1.1030
C8—H6	1.1110	C24a—C23a	1.374 (6)
C8—C7	1.506 (2)	C23a—H20a	1.1030
C7—C6	1.392 (2)	C23a—C22a	1.397 (8)
C14—H18	1.1110	C22a—H19a	1.1030
C14—H17	1.1110	F1b—C21b	1.348 (15)
C9—H13	1.1030	C21b—C26b	1.372 (13)
C9—C10	1.389 (2)	C21b—C22b	1.361 (13)
C20—H11	1.1110	C26b—H23b	1.1030
C20—H12	1.1110	C26b—C25b	1.375 (13)
C10—H14	1.1030	C25b—H22b	1.1030
C10—C11	1.387 (3)	C25b—C24b	1.367 (13)
C15—H7	1.1030	C24b—H21b	1.1030
C15—C16	1.387 (2)	C24b—C23b	1.384 (14)
C11—H15	1.1030	C23b—H20b	1.1030
C17—H9	1.1030	C23b—C22b	1.387 (14)
C17—C16	1.391 (3)	C22b—H19b	1.1030
N5—Fe1—N4	76.19 (5)	H15—C11—C12	120.65 (10)
N6—Fe1—N4	75.89 (5)	H15—C11—C10	120.65 (10)
N6—Fe1—N5	152.07 (5)	N1—C1—S1	178.52 (18)
N3—Fe1—N4	78.30 (5)	H9—C17—C18	120.48 (10)
N3—Fe1—N5	89.68 (5)	C16—C17—C18	119.04 (16)
N3—Fe1—N6	84.08 (5)	C16—C17—H9	120.48 (10)
N1—Fe1—N4	91.51 (5)	C17—C16—C15	118.49 (16)
N1—Fe1—N5	91.81 (5)	H8—C16—C15	120.75 (10)
N1—Fe1—N6	89.57 (5)	H8—C16—C17	120.75 (10)
N1—Fe1—N3	169.04 (6)	H1—C3—N3	118.63 (10)
N2—Fe1—N4	171.98 (6)	C4—C3—N3	122.74 (19)
N2—Fe1—N5	100.43 (6)	C4—C3—H1	118.63 (13)
N2—Fe1—N6	107.17 (6)	C26—C25—H22	119.4 (3)
N2—Fe1—N3	94.51 (6)	C24—C25—H22	119.4 (3)
N2—Fe1—N1	95.89 (6)	C24—C25—C26	121.2 (4)
C8—N4—Fe1	111.09 (9)	H4—C6—C7	120.44 (11)
C14—N4—Fe1	105.81 (9)	C5—C6—C7	119.12 (19)
C14—N4—C8	111.27 (12)	C5—C6—H4	120.44 (12)
C20—N4—Fe1	105.82 (9)	H23—C26—C25	120.3 (3)
C20—N4—C8	111.95 (13)	C21—C26—C25	119.4 (4)
C20—N4—C14	110.59 (12)	C21—C26—H23	120.3 (3)
C13—N5—Fe1	114.73 (10)	H2—C4—C3	120.78 (13)
C9—N5—Fe1	126.77 (11)	C5—C4—C3	118.45 (19)
C9—N5—C13	118.50 (14)	C5—C4—H2	120.78 (12)
C19—N6—Fe1	115.25 (10)	C4—C5—C6	119.05 (18)
C15—N6—Fe1	126.08 (11)	H3—C5—C6	120.48 (12)
C15—N6—C19	118.66 (14)	H3—C5—C4	120.48 (11)
C7—N3—Fe1	116.15 (10)	H21—C24—C25	121.0 (3)
C3—N3—Fe1	124.95 (12)	C23—C24—C25	118.0 (5)
C3—N3—C7	118.76 (15)	C23—C24—H21	121.0 (3)
C1—N1—Fe1	169.59 (15)	F1—C21—C26	122.6 (5)
C2—N2—Fe1	178.01 (15)	C22—C21—C26	121.8 (4)
C18—C19—N6	122.22 (14)	C22—C21—F1	115.6 (5)
C20—C19—N6	115.93 (13)	H19—C22—C21	120.7 (3)
C20—C19—C18	121.78 (14)	C23—C22—C21	118.6 (4)
C12—C13—N5	122.08 (14)	C23—C22—H19	120.7 (3)
C14—C13—N5	116.13 (13)	C22—C23—C24	121.0 (4)
C14—C13—C12	121.74 (14)	H20—C23—C24	119.5 (3)
H10—C18—C19	120.59 (9)	H20—C23—C22	119.5 (3)
C17—C18—C19	118.83 (16)	C26a—C21a—F1a	105.1 (9)
C17—C18—H10	120.59 (10)	C22a—C21a—F1a	136.1 (9)
H16—C12—C13	120.38 (9)	C22a—C21a—C26a	118.6 (4)
C11—C12—C13	119.23 (15)	H23a—C26a—C21a	119.1 (3)
C11—C12—H16	120.38 (10)	C25a—C26a—C21a	121.8 (4)
H5—C8—N4	108.46 (8)	C25a—C26a—H23a	119.1 (3)
H6—C8—N4	108.46 (8)	H22a—C25a—C26a	120.3 (3)
H6—C8—H5	107.5	C24a—C25a—C26a	119.4 (4)
C7—C8—N4	115.26 (12)	C24a—C25a—H22a	120.3 (3)
C7—C8—H5	108.46 (8)	H21a—C24a—C25a	119.4 (3)
C7—C8—H6	108.46 (9)	C23a—C24a—C25a	121.2 (4)
C8—C7—N3	118.62 (13)	C23a—C24a—H21a	119.4 (3)
C6—C7—N3	121.88 (16)	H20a—C23a—C24a	121.0 (3)
C6—C7—C8	119.46 (15)	C22a—C23a—C24a	118.0 (5)
C13—C14—N4	111.17 (12)	C22a—C23a—H20a	121.0 (3)
H18—C14—N4	109.40 (8)	C23a—C22a—C21a	121.0 (4)
H18—C14—C13	109.40 (9)	H19a—C22a—C21a	119.5 (3)
H17—C14—N4	109.40 (8)	H19a—C22a—C23a	119.5 (3)
H17—C14—C13	109.40 (8)	C26b—C21b—F1b	114.0 (15)
H17—C14—H18	108.0	C22b—C21b—F1b	122.3 (15)
H13—C9—N5	118.64 (9)	C22b—C21b—C26b	123.4 (16)
C10—C9—N5	122.72 (15)	H23b—C26b—C21b	121.1 (11)
C10—C9—H13	118.64 (10)	C25b—C26b—C21b	117.8 (16)
C19—C20—N4	111.25 (12)	C25b—C26b—H23b	121.1 (10)
H11—C20—N4	109.38 (8)	H22b—C25b—C26b	120.1 (10)
H11—C20—C19	109.38 (8)	C24b—C25b—C26b	119.8 (15)
H12—C20—N4	109.38 (8)	C24b—C25b—H22b	120.1 (10)
H12—C20—C19	109.38 (9)	H21b—C24b—C25b	119.0 (10)
H12—C20—H11	108.0	C23b—C24b—C25b	121.9 (16)
H14—C10—C9	120.62 (10)	C23b—C24b—H21b	119.0 (11)
C11—C10—C9	118.75 (15)	H20b—C23b—C24b	120.9 (11)
C11—C10—H14	120.62 (10)	C22b—C23b—C24b	118.2 (17)
H7—C15—N6	118.64 (9)	C22b—C23b—H20b	120.9 (11)
C16—C15—N6	122.71 (16)	C23b—C22b—C21b	118.6 (16)
C16—C15—H7	118.64 (10)	H19b—C22b—C21b	120.7 (11)
N2—C2—S2	179.63 (17)	H19b—C22b—C23b	120.7 (11)
C10—C11—C12	118.71 (15)
Fe1—N4—C8—C7	−7.04 (10)	C8—C7—N3—C3	177.93 (16)
Fe1—N4—C14—C13	−42.89 (9)	C8—C7—C6—C5	−177.85 (18)
Fe1—N4—C20—C19	42.51 (9)	C7—N3—C3—C4	−0.4 (2)
Fe1—N5—C13—C12	179.35 (10)	C7—C8—N4—C14	−124.65 (14)
Fe1—N5—C13—C14	−3.02 (11)	C7—C8—N4—C20	111.03 (14)
Fe1—N5—C9—C10	−179.92 (13)	C7—C6—C5—C4	0.3 (2)
Fe1—N6—C19—C18	177.89 (10)	C14—C13—N5—C9	177.57 (13)
Fe1—N6—C19—C20	0.93 (11)	C14—C13—C12—C11	−176.88 (16)
Fe1—N6—C15—C16	−176.85 (13)	C20—C19—N6—C15	−178.15 (14)
Fe1—N3—C7—C8	−6.11 (12)	C20—C19—C18—C17	175.93 (16)
Fe1—N3—C7—C6	176.29 (12)	C3—N3—C7—C6	0.33 (19)
Fe1—N3—C3—C4	−175.98 (17)	C3—C4—C5—C6	−0.3 (3)
N4—C8—C7—N3	9.00 (17)	C25—C26—C21—F1	179.4 (4)
N4—C8—C7—C6	−173.34 (15)	C25—C26—C21—C22	1.2 (5)
N4—C14—C13—N5	32.30 (15)	C25—C24—C23—C22	−0.0 (5)
N4—C14—C13—C12	−150.07 (13)	C26—C25—C24—C23	1.3 (6)
N4—C20—C19—N6	−30.60 (15)	C26—C21—C22—C23	0.0 (4)
N4—C20—C19—C18	152.43 (13)	C24—C25—C26—C21	−1.9 (5)
N5—C13—C12—C11	0.62 (18)	C24—C23—C22—C21	−0.6 (5)
N5—C9—C10—C11	0.67 (19)	F1—C21—C22—C23	−178.2 (3)
N6—C19—C18—C17	−0.84 (18)	F1a—C21a—C26a—C25a	176.2 (6)
N6—C15—C16—C17	−1.0 (2)	F1a—C21a—C22a—C23a	−175.3 (9)
N3—C7—C6—C5	−0.3 (2)	C21a—C26a—C25a—C24a	1.2 (5)
N3—C3—C4—C5	0.4 (2)	C21a—C22a—C23a—C24a	−0.0 (5)
C19—N6—C15—C16	2.13 (17)	C26a—C21a—C22a—C23a	−0.6 (5)
C19—C18—C17—C16	1.98 (19)	C26a—C25a—C24a—C23a	−1.9 (5)
C19—C20—N4—C8	−78.66 (14)	C25a—C26a—C21a—C22a	0.0 (4)
C19—C20—N4—C14	156.65 (13)	C25a—C24a—C23a—C22a	1.3 (6)
C13—N5—C9—C10	−0.60 (16)	F1b—C21b—C26b—C25b	−175.4 (15)
C13—C12—C11—C10	−0.53 (18)	F1b—C21b—C22b—C23b	176.8 (19)
C13—C14—N4—C8	77.88 (14)	C21b—C26b—C25b—C24b	1 (3)
C13—C14—N4—C20	−157.04 (13)	C21b—C22b—C23b—C24b	−5 (3)
C18—C19—N6—C15	−1.20 (18)	C26b—C21b—C22b—C23b	3 (2)
C18—C17—C16—C15	−1.1 (2)	C26b—C25b—C24b—C23b	−4 (3)
C12—C13—N5—C9	−0.06 (18)	C25b—C26b—C21b—C22b	−1 (3)
C12—C11—C10—C9	−0.1 (2)	C25b—C24b—C23b—C22b	6 (3)

Bis(thiocyanato-κN)[tris(pyridin-2-ylmethyl)amine-κ⁴N,N',N'',N''']iron(II) fluorobenzene monosolvate (f_175K)

Crystal data

[Fe(NCS)2(C18H18N4)]·C6H5F	F(000) = 1155.072
Mr = 558.49	Dx = 1.402 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
a = 15.2396 (3) Å	Cell parameters from 57911 reflections
b = 12.0011 (2) Å	θ = 2.1–32.5°
c = 15.4444 (3) Å	µ = 0.76 mm^−1
β = 110.445 (2)°	T = 175 K
V = 2646.73 (9) Å^3	Block, yellow
Z = 4	0.31 × 0.2 × 0.12 mm

Data collection

Rigaku XtaLAB Synergy-R diffractometer with a HyPix-Arc 100 detector	6558 independent reflections
Radiation source: micro-focus sealed X-ray tube, Mova (Mo) X-ray Source	6122 reflections with I ≥ 2σ(I)
Mirror monochromator	Rint = 0.013
Detector resolution: 10.0000 pixels mm^-1	θmax = 28.3°, θmin = 2.2°
ω scans	h = −20→20
Absorption correction: gaussian (CrysAlis PRO; Rigaku OD, 2025)	k = −16→16
Tmin = 0.664, Tmax = 1.000	l = −20→17
76659 measured reflections

Refinement

Refinement on F^2	76 constraints
Least-squares matrix: full	Primary atom site location: dual
R[F^2 > 2σ(F^2)] = 0.032	H-atom parameters constrained
wR(F^2) = 0.091	w = 1/[σ^2(Fo^2) + (0.0456P)^2 + 1.3085P] where P = (Fo^2 + 2Fc^2)/3
S = 1.05	(Δ/σ)max = 0.0003
6558 reflections	Δρmax = 0.80 e Å^−3
408 parameters	Δρmin = −0.52 e Å^−3
149 restraints

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Fe1	0.655545 (14)	0.330477 (16)	0.803114 (13)	0.02628 (7)
S2	0.47137 (3)	0.00242 (4)	0.67458 (4)	0.04743 (12)
S1	0.76522 (11)	0.34385 (11)	0.54334 (8)	0.06691 (19)
N4	0.74106 (8)	0.47209 (9)	0.88397 (8)	0.0258 (2)
N6	0.56559 (8)	0.47678 (10)	0.75510 (8)	0.0276 (2)
N5	0.78608 (8)	0.25113 (10)	0.89134 (8)	0.0273 (2)
N3	0.60836 (9)	0.33916 (11)	0.92164 (8)	0.0315 (3)
N1	0.70882 (10)	0.35419 (11)	0.69559 (10)	0.0384 (3)
N2	0.57641 (11)	0.19263 (13)	0.74660 (10)	0.0432 (3)
C19	0.60964 (10)	0.57513 (11)	0.77372 (9)	0.0275 (3)
C13	0.85777 (10)	0.32155 (11)	0.92874 (9)	0.0272 (3)
C18	0.56279 (11)	0.67577 (12)	0.74522 (11)	0.0344 (3)
H10	0.60078 (11)	0.75562 (12)	0.76238 (11)	0.0412 (4)*
C12	0.94515 (10)	0.28524 (13)	0.98701 (10)	0.0335 (3)
H16	1.00250 (10)	0.34533 (13)	1.01723 (10)	0.0402 (4)*
C7	0.64612 (10)	0.41984 (13)	0.98291 (9)	0.0310 (3)
C8	0.72406 (11)	0.48886 (13)	0.97166 (10)	0.0348 (3)
H5	0.78974 (11)	0.46966 (13)	1.02987 (10)	0.0418 (4)*
H6	0.70781 (11)	0.57826 (13)	0.97715 (10)	0.0418 (4)*
C9	0.79982 (11)	0.14221 (12)	0.91115 (10)	0.0320 (3)
H13	0.74082 (11)	0.08422 (12)	0.88114 (10)	0.0384 (4)*
C10	0.88520 (12)	0.09954 (13)	0.96782 (11)	0.0374 (3)
H14	0.89403 (12)	0.00932 (13)	0.98174 (11)	0.0448 (4)*
C14	0.83948 (10)	0.44220 (12)	0.90113 (11)	0.0316 (3)
H18	0.85607 (10)	0.45754 (12)	0.83759 (11)	0.0379 (3)*
H17	0.88602 (10)	0.49586 (12)	0.95699 (11)	0.0379 (3)*
C2	0.53256 (10)	0.11289 (13)	0.71685 (10)	0.0340 (3)
C11	0.95920 (12)	0.17232 (13)	1.00662 (11)	0.0376 (3)
H15	1.02790 (12)	0.14115 (13)	1.05219 (11)	0.0451 (4)*
C20	0.71393 (10)	0.57052 (12)	0.82306 (11)	0.0322 (3)
H11	0.73732 (10)	0.64734 (12)	0.86493 (11)	0.0386 (4)*
H12	0.74951 (10)	0.56731 (12)	0.77140 (11)	0.0386 (4)*
C15	0.47301 (11)	0.47561 (14)	0.70888 (10)	0.0354 (3)
H7	0.43629 (11)	0.39476 (14)	0.69564 (10)	0.0425 (4)*
C17	0.46770 (12)	0.67369 (14)	0.69498 (12)	0.0399 (4)
H9	0.42915 (12)	0.75179 (14)	0.66957 (12)	0.0478 (4)*
C1	0.73265 (12)	0.35134 (13)	0.63204 (11)	0.0364 (3)
C16	0.42152 (11)	0.57183 (15)	0.67705 (11)	0.0406 (4)
H8	0.34556 (11)	0.56762 (15)	0.63832 (11)	0.0487 (4)*
C3	0.54099 (12)	0.27515 (17)	0.93321 (12)	0.0446 (4)
H1	0.50948 (12)	0.20899 (17)	0.88224 (12)	0.0535 (5)*
C25	0.7789 (4)	0.2207 (5)	1.1315 (3)	0.0575 (13)	0.712 (5)
H22	0.8013 (4)	0.2463 (5)	1.0738 (3)	0.0690 (16)*	0.712 (5)
C6	0.61805 (12)	0.43886 (18)	1.05821 (11)	0.0470 (4)
H4	0.65054 (12)	0.50596 (18)	1.10787 (11)	0.0564 (5)*
C26	0.8082 (3)	0.2808 (3)	1.2118 (3)	0.0579 (9)	0.712 (5)
H23	0.8553 (3)	0.3528 (3)	1.2195 (3)	0.0695 (10)*	0.712 (5)
C4	0.50947 (14)	0.2888 (2)	1.00646 (14)	0.0591 (6)
H2	0.45434 (14)	0.2343 (2)	1.01407 (14)	0.0709 (7)*
C5	0.54882 (14)	0.3725 (2)	1.06997 (13)	0.0610 (6)
H3	0.52529 (14)	0.3860 (2)	1.12906 (13)	0.0732 (7)*
C21	0.7789 (3)	0.2509 (4)	1.2817 (2)	0.0784 (11)	0.712 (5)
C24	0.7223 (4)	0.1291 (4)	1.1214 (4)	0.0880 (15)	0.712 (5)
H21	0.6997 (4)	0.0801 (4)	1.0569 (4)	0.1056 (18)*	0.712 (5)
C22	0.7219 (4)	0.1611 (5)	1.2751 (4)	0.107 (2)	0.712 (5)
H19	0.6988 (4)	0.1383 (5)	1.3330 (4)	0.128 (2)*	0.712 (5)
F1	0.8038 (3)	0.3023 (4)	1.35794 (19)	0.166 (2)	0.712 (5)
C23	0.6941 (3)	0.1000 (4)	1.1953 (6)	0.120 (2)	0.712 (5)
H20	0.6487 (3)	0.0266 (4)	1.1892 (6)	0.144 (3)*	0.712 (5)
F1a	0.7111 (9)	0.1503 (11)	1.3572 (7)	0.104 (5)	0.168 (5)
C21a	0.7219 (4)	0.1611 (5)	1.2751 (4)	0.107 (2)	0.168 (5)
C22a	0.6941 (3)	0.1000 (4)	1.1953 (6)	0.120 (2)	0.168 (5)
H19a	0.6487 (3)	0.0266 (4)	1.1892 (6)	0.144 (3)*	0.168 (5)
C23a	0.7223 (4)	0.1291 (4)	1.1214 (4)	0.0880 (15)	0.168 (5)
H20a	0.6997 (4)	0.0801 (4)	1.0569 (4)	0.1056 (18)*	0.168 (5)
C24a	0.7789 (4)	0.2207 (5)	1.1315 (3)	0.0575 (13)	0.168 (5)
H21a	0.8013 (4)	0.2463 (5)	1.0738 (3)	0.0690 (16)*	0.168 (5)
C25a	0.8082 (3)	0.2808 (3)	1.2118 (3)	0.0579 (9)	0.168 (5)
H22a	0.8553 (3)	0.3528 (3)	1.2195 (3)	0.0695 (10)*	0.168 (5)
C26a	0.7789 (3)	0.2509 (4)	1.2817 (2)	0.0784 (11)	0.168 (5)
H23a	0.8017 (3)	0.3006 (4)	1.3458 (2)	0.0941 (14)*	0.168 (5)
F1b	0.6237 (9)	0.0050 (10)	1.1198 (9)	0.079 (3)	0.12
C21b	0.6883 (15)	0.0850 (17)	1.1536 (11)	0.054 (5)	0.12
C22b	0.7327 (18)	0.138 (2)	1.1023 (13)	0.037 (4)	0.12
H19b	0.7208 (18)	0.112 (2)	1.0306 (13)	0.044 (5)*	0.12
C23b	0.793 (2)	0.225 (3)	1.1420 (18)	0.033 (5)	0.12
H20b	0.831 (2)	0.268 (3)	1.1029 (18)	0.040 (6)*	0.12
C24b	0.8048 (17)	0.2566 (18)	1.2316 (14)	0.041 (5)	0.12
H21b	0.8501 (17)	0.3283 (18)	1.2627 (14)	0.049 (6)*	0.12
C25b	0.7612 (14)	0.2006 (15)	1.2822 (13)	0.042 (4)	0.12
H22b	0.7755 (14)	0.2233 (15)	1.3551 (13)	0.050 (5)*	0.12
C26b	0.6994 (14)	0.1157 (15)	1.2424 (11)	0.074 (8)	0.12
H23b	0.6599 (14)	0.0737 (15)	1.2808 (11)	0.088 (9)*	0.12

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Fe1	0.02955 (11)	0.02456 (11)	0.02401 (11)	−0.00140 (7)	0.00844 (8)	0.00171 (7)
S2	0.0409 (2)	0.0392 (2)	0.0655 (3)	−0.01192 (17)	0.0226 (2)	−0.0106 (2)
S1	0.1014 (5)	0.0691 (4)	0.0452 (3)	0.0471 (3)	0.0444 (3)	0.0260 (2)
N4	0.0275 (5)	0.0219 (5)	0.0267 (5)	−0.0036 (4)	0.0078 (4)	0.0005 (4)
N6	0.0308 (6)	0.0247 (5)	0.0250 (5)	−0.0009 (4)	0.0068 (4)	−0.0011 (4)
N5	0.0317 (6)	0.0235 (5)	0.0246 (5)	−0.0028 (4)	0.0073 (4)	0.0006 (4)
N3	0.0311 (6)	0.0392 (7)	0.0249 (5)	−0.0041 (5)	0.0104 (5)	0.0019 (5)
N1	0.0495 (8)	0.0344 (7)	0.0352 (7)	0.0062 (6)	0.0198 (6)	0.0045 (5)
N2	0.0448 (8)	0.0395 (7)	0.0408 (7)	−0.0083 (6)	0.0091 (6)	−0.0058 (6)
C19	0.0324 (7)	0.0235 (6)	0.0256 (6)	0.0003 (5)	0.0089 (5)	0.0013 (5)
C13	0.0277 (6)	0.0243 (6)	0.0285 (6)	−0.0011 (5)	0.0085 (5)	0.0002 (5)
C18	0.0389 (8)	0.0270 (7)	0.0353 (7)	0.0039 (6)	0.0106 (6)	0.0041 (6)
C12	0.0283 (7)	0.0320 (7)	0.0363 (7)	0.0015 (6)	0.0065 (6)	−0.0014 (6)
C7	0.0300 (6)	0.0405 (8)	0.0220 (6)	0.0034 (6)	0.0083 (5)	0.0007 (5)
C8	0.0390 (8)	0.0364 (8)	0.0274 (6)	−0.0056 (6)	0.0093 (6)	−0.0070 (6)
C9	0.0408 (8)	0.0237 (6)	0.0284 (6)	−0.0020 (6)	0.0082 (6)	−0.0006 (5)
C10	0.0474 (9)	0.0264 (7)	0.0346 (7)	0.0059 (6)	0.0097 (6)	0.0010 (6)
C14	0.0271 (6)	0.0258 (7)	0.0400 (8)	−0.0039 (5)	0.0094 (6)	0.0026 (6)
C2	0.0321 (7)	0.0330 (8)	0.0363 (7)	−0.0059 (6)	0.0111 (6)	−0.0051 (6)
C11	0.0364 (8)	0.0344 (8)	0.0372 (8)	0.0088 (6)	0.0069 (6)	0.0021 (6)
C20	0.0329 (7)	0.0221 (6)	0.0385 (7)	−0.0036 (5)	0.0086 (6)	0.0049 (5)
C15	0.0329 (7)	0.0353 (8)	0.0327 (7)	−0.0031 (6)	0.0046 (6)	−0.0033 (6)
C17	0.0393 (8)	0.0371 (8)	0.0396 (8)	0.0109 (7)	0.0094 (7)	0.0074 (6)
C1	0.0475 (8)	0.0347 (7)	0.0297 (7)	0.0140 (6)	0.0169 (6)	0.0077 (6)
C16	0.0334 (7)	0.0444 (9)	0.0370 (8)	0.0053 (7)	0.0036 (6)	0.0012 (7)
C3	0.0384 (8)	0.0598 (11)	0.0367 (8)	−0.0148 (8)	0.0145 (7)	0.0051 (8)
C25	0.057 (3)	0.070 (3)	0.0521 (18)	0.0215 (17)	0.0268 (18)	0.0211 (16)
C6	0.0430 (9)	0.0722 (13)	0.0283 (7)	0.0047 (8)	0.0157 (7)	−0.0054 (8)
C26	0.0427 (13)	0.067 (2)	0.069 (2)	0.0097 (13)	0.0255 (14)	0.0215 (17)
C4	0.0424 (9)	0.0962 (17)	0.0444 (10)	−0.0131 (10)	0.0225 (8)	0.0129 (11)
C5	0.0474 (10)	0.1080 (18)	0.0357 (9)	0.0003 (11)	0.0247 (8)	0.0038 (10)
C21	0.071 (2)	0.118 (3)	0.0531 (17)	0.048 (2)	0.0308 (15)	0.034 (2)
C24	0.063 (2)	0.066 (2)	0.128 (4)	0.0159 (18)	0.026 (3)	0.011 (3)
C22	0.096 (3)	0.117 (4)	0.148 (5)	0.057 (3)	0.094 (3)	0.093 (4)
F1	0.155 (3)	0.276 (5)	0.0592 (15)	0.118 (3)	0.0256 (17)	−0.011 (2)
C23	0.078 (3)	0.059 (2)	0.246 (8)	0.0163 (19)	0.085 (5)	0.056 (4)
F1a	0.115 (9)	0.129 (10)	0.086 (7)	0.020 (7)	0.057 (7)	0.048 (7)
C21a	0.096 (3)	0.117 (4)	0.148 (5)	0.057 (3)	0.094 (3)	0.093 (4)
C22a	0.078 (3)	0.059 (2)	0.246 (8)	0.0163 (19)	0.085 (5)	0.056 (4)
C23a	0.063 (2)	0.066 (2)	0.128 (4)	0.0159 (18)	0.026 (3)	0.011 (3)
C24a	0.057 (3)	0.070 (3)	0.0521 (18)	0.0215 (17)	0.0268 (18)	0.0211 (16)
C25a	0.0427 (13)	0.067 (2)	0.069 (2)	0.0097 (13)	0.0255 (14)	0.0215 (17)
C26a	0.071 (2)	0.118 (3)	0.0531 (17)	0.048 (2)	0.0308 (15)	0.034 (2)
F1b	0.090 (7)	0.076 (7)	0.080 (7)	−0.035 (5)	0.042 (5)	−0.008 (5)
C21b	0.066 (10)	0.062 (9)	0.045 (6)	−0.019 (5)	0.033 (4)	−0.000 (4)
C22b	0.035 (7)	0.045 (8)	0.033 (5)	0.002 (4)	0.015 (4)	0.013 (4)
C23b	0.027 (7)	0.039 (9)	0.039 (8)	0.007 (5)	0.018 (4)	0.015 (4)
C24b	0.038 (7)	0.047 (9)	0.042 (7)	0.006 (5)	0.021 (4)	0.013 (4)
C25b	0.055 (9)	0.039 (8)	0.042 (7)	−0.005 (5)	0.030 (4)	0.002 (4)
C26b	0.103 (13)	0.076 (12)	0.058 (7)	−0.045 (7)	0.048 (5)	−0.012 (5)

Geometric parameters (Å, º)

Fe1—N4	2.2382 (11)	C16—H8	1.1030
Fe1—N6	2.1913 (12)	C3—H1	1.1030
Fe1—N5	2.1970 (12)	C3—C4	1.384 (3)
Fe1—N3	2.1906 (12)	C25—H22	1.1030
Fe1—N1	2.1071 (14)	C25—C26	1.367 (5)
Fe1—N2	2.0537 (15)	C25—C24	1.372 (6)
S2—C2	1.6211 (16)	C6—H4	1.1030
S1—C1	1.6142 (19)	C6—C5	1.384 (3)
N4—C8	1.4788 (18)	C26—H23	1.1030
N4—C14	1.4733 (18)	C26—C21	1.352 (4)
N4—C20	1.4763 (17)	C4—H2	1.1030
N6—C19	1.3386 (18)	C4—C5	1.386 (3)
N6—C15	1.3404 (18)	C5—H3	1.1030
N5—C13	1.3419 (17)	C21—C22	1.366 (7)
N5—C9	1.3421 (18)	C21—F1	1.264 (5)
N3—C7	1.3356 (19)	C24—H21	1.1030
N3—C3	1.343 (2)	C24—C23	1.397 (8)
N1—C1	1.160 (2)	C22—H19	1.1030
N2—C2	1.166 (2)	C22—C23	1.368 (8)
C19—C18	1.3937 (19)	C23—H20	1.1030
C19—C20	1.505 (2)	F1a—C21a	1.340 (10)
C13—C12	1.3913 (19)	C21a—C22a	1.368 (8)
C13—C14	1.5077 (19)	C21a—C26a	1.366 (7)
C18—H10	1.1030	C22a—H19a	1.1030
C18—C17	1.385 (2)	C22a—C23a	1.397 (8)
C12—H16	1.1030	C23a—H20a	1.1030
C12—C11	1.389 (2)	C23a—C24a	1.372 (6)
C7—C8	1.507 (2)	C24a—H21a	1.1030
C7—C6	1.391 (2)	C24a—C25a	1.367 (5)
C8—H5	1.1110	C25a—H22a	1.1030
C8—H6	1.1110	C25a—C26a	1.352 (4)
C9—H13	1.1030	C26a—H23a	1.1030
C9—C10	1.388 (2)	F1b—C21b	1.344 (15)
C10—H14	1.1030	C21b—C22b	1.364 (13)
C10—C11	1.386 (2)	C21b—C26b	1.373 (13)
C14—H18	1.1110	C22b—H19b	1.1030
C14—H17	1.1110	C22b—C23b	1.388 (14)
C11—H15	1.1030	C23b—H20b	1.1030
C20—H11	1.1110	C23b—C24b	1.386 (14)
C20—H12	1.1110	C24b—H21b	1.1030
C15—H7	1.1030	C24b—C25b	1.367 (13)
C15—C16	1.386 (2)	C25b—H22b	1.1030
C17—H9	1.1030	C25b—C26b	1.377 (13)
C17—C16	1.389 (2)	C26b—H23b	1.1030
N6—Fe1—N4	75.75 (4)	C16—C15—N6	122.71 (15)
N5—Fe1—N4	76.02 (4)	C16—C15—H7	118.65 (9)
N5—Fe1—N6	151.77 (4)	H9—C17—C18	120.47 (9)
N3—Fe1—N4	78.16 (4)	C16—C17—C18	119.05 (14)
N3—Fe1—N6	84.00 (5)	C16—C17—H9	120.47 (9)
N3—Fe1—N5	89.58 (4)	N1—C1—S1	178.47 (17)
N1—Fe1—N4	91.58 (5)	C17—C16—C15	118.54 (14)
N1—Fe1—N6	89.59 (5)	H8—C16—C15	120.73 (9)
N1—Fe1—N5	91.87 (5)	H8—C16—C17	120.73 (9)
N1—Fe1—N3	168.97 (5)	H1—C3—N3	118.63 (10)
N2—Fe1—N4	171.83 (5)	C4—C3—N3	122.73 (18)
N2—Fe1—N6	107.25 (5)	C4—C3—H1	118.63 (12)
N2—Fe1—N5	100.63 (5)	C26—C25—H22	119.4 (3)
N2—Fe1—N3	94.47 (5)	C24—C25—H22	119.4 (3)
N2—Fe1—N1	96.00 (6)	C24—C25—C26	121.2 (4)
C8—N4—Fe1	111.11 (8)	H4—C6—C7	120.44 (11)
C14—N4—Fe1	105.86 (8)	C5—C6—C7	119.11 (18)
C14—N4—C8	111.18 (11)	C5—C6—H4	120.44 (12)
C20—N4—Fe1	105.85 (8)	H23—C26—C25	120.3 (3)
C20—N4—C8	112.02 (12)	C21—C26—C25	119.3 (4)
C20—N4—C14	110.51 (11)	C21—C26—H23	120.3 (3)
C19—N6—Fe1	115.23 (9)	H2—C4—C3	120.79 (12)
C15—N6—Fe1	126.13 (10)	C5—C4—C3	118.43 (18)
C15—N6—C19	118.63 (13)	C5—C4—H2	120.79 (11)
C13—N5—Fe1	114.75 (9)	C4—C5—C6	119.06 (17)
C9—N5—Fe1	126.79 (10)	H3—C5—C6	120.47 (12)
C9—N5—C13	118.45 (13)	H3—C5—C4	120.47 (11)
C7—N3—Fe1	116.14 (10)	C22—C21—C26	121.9 (4)
C3—N3—Fe1	124.98 (11)	F1—C21—C26	122.6 (5)
C3—N3—C7	118.73 (14)	F1—C21—C22	115.5 (5)
C1—N1—Fe1	169.62 (14)	H21—C24—C25	121.0 (3)
C2—N2—Fe1	178.11 (14)	C23—C24—C25	117.9 (5)
C18—C19—N6	122.22 (13)	C23—C24—H21	121.0 (3)
C20—C19—N6	115.99 (12)	H19—C22—C21	120.7 (3)
C20—C19—C18	121.73 (13)	C23—C22—C21	118.7 (4)
C12—C13—N5	122.18 (13)	C23—C22—H19	120.7 (3)
C14—C13—N5	116.15 (12)	C22—C23—C24	120.9 (4)
C14—C13—C12	121.62 (13)	H20—C23—C24	119.5 (3)
H10—C18—C19	120.60 (9)	H20—C23—C22	119.5 (3)
C17—C18—C19	118.80 (14)	C22a—C21a—F1a	134.3 (8)
C17—C18—H10	120.60 (9)	C26a—C21a—F1a	106.9 (8)
H16—C12—C13	120.45 (9)	C26a—C21a—C22a	118.7 (4)
C11—C12—C13	119.11 (14)	H19a—C22a—C21a	119.5 (3)
C11—C12—H16	120.45 (9)	C23a—C22a—C21a	120.9 (4)
C8—C7—N3	118.61 (12)	C23a—C22a—H19a	119.5 (3)
C6—C7—N3	121.94 (15)	H20a—C23a—C22a	121.0 (3)
C6—C7—C8	119.41 (14)	C24a—C23a—C22a	117.9 (5)
C7—C8—N4	115.34 (12)	C24a—C23a—H20a	121.0 (3)
H5—C8—N4	108.44 (8)	H21a—C24a—C23a	119.4 (3)
H5—C8—C7	108.44 (8)	C25a—C24a—C23a	121.2 (4)
H6—C8—N4	108.44 (8)	C25a—C24a—H21a	119.4 (3)
H6—C8—C7	108.44 (8)	H22a—C25a—C24a	120.3 (3)
H6—C8—H5	107.5	C26a—C25a—C24a	119.3 (4)
H13—C9—N5	118.64 (8)	C26a—C25a—H22a	120.3 (3)
C10—C9—N5	122.72 (14)	C25a—C26a—C21a	121.9 (4)
C10—C9—H13	118.64 (9)	H23a—C26a—C21a	119.1 (3)
H14—C10—C9	120.59 (9)	H23a—C26a—C25a	119.1 (3)
C11—C10—C9	118.82 (14)	C22b—C21b—F1b	123.5 (14)
C11—C10—H14	120.59 (9)	C26b—C21b—F1b	113.4 (14)
C13—C14—N4	111.15 (11)	C26b—C21b—C22b	122.9 (15)
H18—C14—N4	109.40 (7)	H19b—C22b—C21b	120.6 (10)
H18—C14—C13	109.40 (8)	C23b—C22b—C21b	118.7 (15)
H17—C14—N4	109.40 (7)	C23b—C22b—H19b	120.6 (10)
H17—C14—C13	109.40 (8)	H20b—C23b—C22b	120.6 (10)
H17—C14—H18	108.0	C24b—C23b—C22b	118.8 (16)
N2—C2—S2	179.50 (15)	C24b—C23b—H20b	120.6 (10)
C10—C11—C12	118.71 (14)	H21b—C24b—C23b	119.4 (10)
H15—C11—C12	120.64 (9)	C25b—C24b—C23b	121.3 (15)
H15—C11—C10	120.64 (9)	C25b—C24b—H21b	119.4 (10)
C19—C20—N4	111.31 (11)	H22b—C25b—C24b	119.9 (10)
H11—C20—N4	109.37 (7)	C26b—C25b—C24b	120.1 (14)
H11—C20—C19	109.37 (8)	C26b—C25b—H22b	119.9 (10)
H12—C20—N4	109.37 (8)	C25b—C26b—C21b	118.1 (15)
H12—C20—C19	109.37 (8)	H23b—C26b—C21b	121.0 (10)
H12—C20—H11	108.0	H23b—C26b—C25b	121.0 (10)
H7—C15—N6	118.65 (9)
Fe1—N4—C8—C7	−7.47 (9)	C7—N3—C3—C4	−0.49 (18)
Fe1—N4—C14—C13	−43.02 (8)	C7—C8—N4—C14	−125.10 (13)
Fe1—N4—C20—C19	42.56 (8)	C7—C8—N4—C20	110.69 (13)
Fe1—N6—C19—C18	177.93 (10)	C7—C6—C5—C4	0.1 (2)
Fe1—N6—C19—C20	1.01 (10)	C8—C7—N3—C3	177.85 (15)
Fe1—N6—C15—C16	−176.94 (12)	C8—C7—C6—C5	−177.65 (17)
Fe1—N5—C13—C12	179.40 (10)	C9—N5—C13—C14	177.67 (13)
Fe1—N5—C13—C14	−2.87 (10)	C14—C13—C12—C11	−176.99 (15)
Fe1—N5—C9—C10	179.95 (12)	C20—C19—N6—C15	−178.12 (13)
Fe1—N3—C7—C8	−6.52 (12)	C20—C19—C18—C17	175.93 (15)
Fe1—N3—C7—C6	175.97 (11)	C3—N3—C7—C6	0.34 (18)
Fe1—N3—C3—C4	−175.70 (16)	C3—C4—C5—C6	−0.2 (2)
N4—C8—C7—N3	9.57 (16)	C25—C26—C21—C22	1.1 (5)
N4—C8—C7—C6	−172.85 (14)	C25—C26—C21—F1	179.5 (4)
N4—C14—C13—N5	32.28 (14)	C25—C24—C23—C22	0.2 (5)
N4—C14—C13—C12	−149.98 (12)	C26—C25—C24—C23	1.0 (7)
N4—C20—C19—N6	−30.70 (14)	C26—C21—C22—C23	0.0 (4)
N4—C20—C19—C18	152.36 (12)	C21—C26—C25—C24	−1.6 (4)
N6—C19—C18—C17	−0.81 (16)	C21—C22—C23—C24	−0.7 (4)
N6—C15—C16—C17	−0.92 (19)	F1—C21—C22—C23	−178.4 (3)
N5—C13—C12—C11	0.62 (17)	F1a—C21a—C22a—C23a	−175.4 (8)
N5—C9—C10—C11	0.82 (18)	F1a—C21a—C26a—C25a	176.1 (6)
N3—C7—C6—C5	−0.15 (19)	C21a—C22a—C23a—C24a	0.2 (5)
N3—C3—C4—C5	0.4 (2)	C21a—C26a—C25a—C24a	1.1 (5)
C19—N6—C15—C16	2.08 (15)	C22a—C21a—C26a—C25a	0.0 (4)
C19—C18—C17—C16	1.95 (18)	C22a—C23a—C24a—C25a	1.0 (5)
C19—C20—N4—C8	−78.69 (13)	C23a—C22a—C21a—C26a	−0.7 (4)
C19—C20—N4—C14	156.73 (12)	C23a—C24a—C25a—C26a	−1.6 (6)
C13—N5—C9—C10	−0.66 (15)	F1b—C21b—C22b—C23b	175.2 (16)
C13—C12—C11—C10	−0.44 (17)	F1b—C21b—C26b—C25b	−177.3 (15)
C13—C14—N4—C8	77.76 (13)	C21b—C22b—C23b—C24b	−1 (3)
C13—C14—N4—C20	−157.19 (12)	C21b—C26b—C25b—C24b	4 (3)
C18—C19—N6—C15	−1.19 (17)	C22b—C21b—C26b—C25b	−3 (2)
C18—C17—C16—C15	−1.13 (19)	C22b—C23b—C24b—C25b	3 (3)
C12—C13—N5—C9	−0.07 (17)	C23b—C22b—C21b—C26b	1 (3)
C12—C11—C10—C9	−0.24 (19)	C23b—C24b—C25b—C26b	−4 (3)

Bis(thiocyanato-κN)[tris(pyridin-2-ylmethyl)amine-κ⁴N,N',N'',N''']iron(II) fluorobenzene monosolvate (f_180K)

Crystal data

[Fe(NCS)2(C18H18N4)]·C6H5F	F(000) = 1155.072
Mr = 558.49	Dx = 1.400 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
a = 15.2539 (3) Å	Cell parameters from 57588 reflections
b = 12.0022 (2) Å	θ = 2.1–32.5°
c = 15.4464 (3) Å	µ = 0.76 mm^−1
β = 110.437 (2)°	T = 180 K
V = 2649.93 (9) Å^3	Block, yellow
Z = 4	0.31 × 0.2 × 0.12 mm

Data collection

Rigaku XtaLAB Synergy-R diffractometer with a HyPix-Arc 100 detector	6565 independent reflections
Radiation source: micro-focus sealed X-ray tube, Mova (Mo) X-ray Source	6101 reflections with I ≥ 2σ(I)
Mirror monochromator	Rint = 0.013
Detector resolution: 10.0000 pixels mm^-1	θmax = 28.3°, θmin = 2.2°
ω scans	h = −20→20
Absorption correction: gaussian (CrysAlis PRO; Rigaku OD, 2025)	k = −16→16
Tmin = 0.663, Tmax = 1.000	l = −17→20
76682 measured reflections

Refinement

Refinement on F^2	76 constraints
Least-squares matrix: full	Primary atom site location: dual
R[F^2 > 2σ(F^2)] = 0.032	H-atom parameters constrained
wR(F^2) = 0.090	w = 1/[σ^2(Fo^2) + (0.0466P)^2 + 1.190P] where P = (Fo^2 + 2Fc^2)/3
S = 1.05	(Δ/σ)max = −0.001
6565 reflections	Δρmax = 0.77 e Å^−3
408 parameters	Δρmin = −0.52 e Å^−3
149 restraints

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Fe1	0.344402 (13)	0.330203 (16)	0.197054 (13)	0.02662 (7)
S2	0.52859 (3)	0.00241 (4)	0.32553 (4)	0.04820 (12)
S1	0.23493 (11)	0.34381 (11)	0.45688 (8)	0.06839 (19)
N4	0.25895 (8)	0.47190 (9)	0.11609 (8)	0.0266 (2)
N5	0.21379 (8)	0.25094 (9)	0.10876 (7)	0.0276 (2)
N6	0.43439 (8)	0.47672 (10)	0.24490 (8)	0.0282 (2)
N3	0.39151 (9)	0.33890 (10)	0.07835 (8)	0.0321 (3)
N1	0.29128 (10)	0.35390 (11)	0.30470 (9)	0.0391 (3)
N2	0.42347 (10)	0.19234 (12)	0.25349 (10)	0.0439 (3)
C19	0.39026 (10)	0.57505 (11)	0.22613 (9)	0.0279 (3)
C18	0.43707 (11)	0.67559 (12)	0.25449 (11)	0.0351 (3)
H10	0.39911 (11)	0.75542 (12)	0.23724 (11)	0.0421 (4)*
C13	0.14225 (9)	0.32159 (11)	0.07142 (9)	0.0279 (3)
C12	0.05488 (10)	0.28529 (13)	0.01321 (10)	0.0343 (3)
H16	−0.00240 (10)	0.34544 (13)	−0.01682 (10)	0.0412 (4)*
C9	0.20000 (11)	0.14215 (12)	0.08890 (10)	0.0326 (3)
H13	0.25893 (11)	0.08412 (12)	0.11884 (10)	0.0391 (3)*
C8	0.27589 (11)	0.48859 (13)	0.02837 (10)	0.0354 (3)
H5	0.21030 (11)	0.46921 (13)	−0.02979 (10)	0.0425 (4)*
H6	0.29199 (11)	0.57801 (13)	0.02277 (10)	0.0425 (4)*
C7	0.35385 (10)	0.41969 (13)	0.01720 (9)	0.0319 (3)
C10	0.11462 (12)	0.09951 (13)	0.03221 (10)	0.0383 (3)
H14	0.10572 (12)	0.00930 (13)	0.01827 (10)	0.0459 (4)*
C14	0.16073 (9)	0.44208 (12)	0.09914 (11)	0.0324 (3)
H18	0.14434 (9)	0.45734 (12)	0.16279 (11)	0.0389 (3)*
H17	0.11419 (9)	0.49586 (12)	0.04343 (11)	0.0389 (3)*
C2	0.46731 (10)	0.11268 (13)	0.28326 (10)	0.0343 (3)
C20	0.28613 (10)	0.57046 (11)	0.17695 (10)	0.0330 (3)
H11	0.26273 (10)	0.64724 (11)	0.13504 (10)	0.0396 (3)*
H12	0.25066 (10)	0.56734 (11)	0.22868 (10)	0.0396 (3)*
C11	0.04070 (11)	0.17252 (13)	−0.00659 (11)	0.0385 (3)
H15	−0.02795 (11)	0.14152 (13)	−0.05224 (11)	0.0462 (4)*
C15	0.52681 (10)	0.47566 (13)	0.29112 (10)	0.0363 (3)
H7	0.56351 (10)	0.39482 (13)	0.30452 (10)	0.0435 (4)*
C17	0.53205 (12)	0.67363 (14)	0.30471 (12)	0.0411 (4)
H9	0.57051 (12)	0.75178 (14)	0.33002 (12)	0.0494 (4)*
C1	0.26752 (12)	0.35115 (13)	0.36824 (10)	0.0370 (3)
C16	0.57822 (11)	0.57181 (15)	0.32277 (11)	0.0414 (3)
H8	0.65411 (11)	0.56764 (15)	0.36144 (11)	0.0497 (4)*
C3	0.45884 (12)	0.27502 (17)	0.06671 (12)	0.0460 (4)
H1	0.49035 (12)	0.20884 (17)	0.11764 (12)	0.0552 (5)*
C6	0.38185 (12)	0.43875 (18)	−0.05810 (11)	0.0483 (4)
H4	0.34931 (12)	0.50577 (18)	−0.10779 (11)	0.0579 (5)*
C24a	0.2208 (4)	0.2207 (5)	−0.1316 (3)	0.0587 (12)	0.171 (5)
H21a	0.1985 (4)	0.2464 (5)	−0.0739 (3)	0.0705 (15)*	0.171 (5)
C26	0.1917 (2)	0.2804 (3)	−0.2119 (3)	0.0593 (8)	0.709 (5)
H23	0.1447 (2)	0.3524 (3)	−0.2196 (3)	0.0712 (10)*	0.709 (5)
C4	0.49033 (14)	0.2887 (2)	−0.00638 (14)	0.0610 (6)
H2	0.54538 (14)	0.2342 (2)	−0.01403 (14)	0.0732 (7)*
C5	0.45107 (14)	0.3725 (2)	−0.06978 (13)	0.0625 (6)
H3	0.47469 (14)	0.3861 (2)	−0.12878 (13)	0.0750 (7)*
C26a	0.2209 (3)	0.2509 (4)	−0.2818 (2)	0.0809 (11)	0.171 (5)
H23a	0.1978 (3)	0.3005 (4)	−0.3459 (2)	0.0971 (14)*	0.171 (5)
C23a	0.2772 (4)	0.1291 (4)	−0.1217 (4)	0.0918 (15)	0.171 (5)
H20a	0.2995 (4)	0.0797 (4)	−0.0575 (4)	0.1102 (18)*	0.171 (5)
C21a	0.2779 (4)	0.1615 (5)	−0.2754 (4)	0.110 (2)	0.171 (5)
F1	0.1961 (3)	0.3022 (4)	−0.35779 (19)	0.175 (2)	0.709 (5)
C22a	0.3056 (3)	0.1002 (4)	−0.1957 (6)	0.123 (2)	0.171 (5)
H19a	0.3510 (3)	0.0270 (4)	−0.1896 (6)	0.147 (3)*	0.171 (5)
C21	0.2209 (3)	0.2509 (4)	−0.2818 (2)	0.0809 (11)	0.709 (5)
C25a	0.1917 (2)	0.2804 (3)	−0.2119 (3)	0.0593 (8)	0.171 (5)
H22a	0.1447 (2)	0.3524 (3)	−0.2196 (3)	0.0712 (10)*	0.171 (5)
C25	0.2208 (4)	0.2207 (5)	−0.1316 (3)	0.0587 (12)	0.709 (5)
H22	0.1985 (4)	0.2464 (5)	−0.0739 (3)	0.0705 (15)*	0.709 (5)
C22	0.2779 (4)	0.1615 (5)	−0.2754 (4)	0.110 (2)	0.709 (5)
H19	0.3012 (4)	0.1391 (5)	−0.3332 (4)	0.132 (3)*	0.709 (5)
C24	0.2772 (4)	0.1291 (4)	−0.1217 (4)	0.0918 (15)	0.709 (5)
H21	0.2995 (4)	0.0797 (4)	−0.0575 (4)	0.1102 (18)*	0.709 (5)
C23	0.3056 (3)	0.1002 (4)	−0.1957 (6)	0.123 (2)	0.709 (5)
H20	0.3510 (3)	0.0270 (4)	−0.1896 (6)	0.147 (3)*	0.709 (5)
F1a	0.2888 (8)	0.1503 (10)	−0.3577 (7)	0.103 (5)	0.171 (5)
F1b	0.3763 (8)	0.0055 (10)	−0.1199 (8)	0.076 (3)	0.12
C21b	0.3116 (15)	0.0858 (17)	−0.1527 (11)	0.059 (6)	0.12
C26b	0.2997 (16)	0.1146 (17)	−0.2420 (12)	0.074 (8)	0.12
H23b	0.3369 (16)	0.0693 (17)	−0.2809 (12)	0.089 (9)*	0.12
C25b	0.2404 (15)	0.2011 (16)	−0.2820 (13)	0.045 (5)	0.12
H22b	0.2292 (15)	0.2255 (16)	−0.3539 (13)	0.054 (5)*	0.12
C24b	0.1954 (18)	0.2568 (19)	−0.2327 (15)	0.048 (6)	0.12
H21b	0.1493 (18)	0.3275 (19)	−0.2650 (15)	0.058 (7)*	0.12
C23b	0.206 (2)	0.226 (2)	−0.1429 (17)	0.038 (5)	0.12
H20b	0.167 (2)	0.269 (2)	−0.1049 (17)	0.045 (6)*	0.12
C22b	0.2683 (18)	0.141 (2)	−0.1020 (13)	0.039 (4)	0.12
H19b	0.2822 (18)	0.118 (2)	−0.0293 (13)	0.046 (5)*	0.12

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Fe1	0.03004 (11)	0.02466 (11)	0.02421 (10)	0.00167 (7)	0.00828 (8)	−0.00133 (7)
S2	0.0417 (2)	0.0392 (2)	0.0670 (3)	0.01269 (17)	0.0231 (2)	0.01133 (19)
S1	0.1035 (5)	0.0710 (4)	0.0463 (3)	−0.0483 (3)	0.0457 (3)	−0.0266 (2)
N4	0.0278 (5)	0.0226 (5)	0.0278 (5)	0.0037 (4)	0.0079 (4)	−0.0006 (4)
N5	0.0320 (6)	0.0237 (5)	0.0249 (5)	0.0025 (4)	0.0072 (4)	−0.0005 (4)
N6	0.0312 (6)	0.0253 (5)	0.0257 (5)	0.0009 (4)	0.0068 (4)	0.0008 (4)
N3	0.0316 (6)	0.0397 (7)	0.0257 (5)	0.0041 (5)	0.0109 (5)	−0.0019 (5)
N1	0.0510 (8)	0.0350 (6)	0.0353 (7)	−0.0067 (6)	0.0203 (6)	−0.0048 (5)
N2	0.0460 (8)	0.0389 (7)	0.0420 (7)	0.0094 (6)	0.0091 (6)	0.0069 (6)
C19	0.0323 (6)	0.0237 (6)	0.0268 (6)	−0.0003 (5)	0.0092 (5)	−0.0014 (5)
C18	0.0399 (8)	0.0272 (7)	0.0363 (7)	−0.0042 (6)	0.0109 (6)	−0.0043 (5)
C13	0.0277 (6)	0.0250 (6)	0.0298 (6)	0.0006 (5)	0.0085 (5)	−0.0004 (5)
C12	0.0287 (7)	0.0331 (7)	0.0374 (7)	−0.0015 (6)	0.0068 (6)	0.0012 (6)
C9	0.0411 (8)	0.0239 (6)	0.0293 (6)	0.0016 (6)	0.0081 (6)	0.0006 (5)
C8	0.0394 (8)	0.0369 (8)	0.0283 (6)	0.0056 (6)	0.0096 (6)	0.0074 (6)
C7	0.0309 (6)	0.0417 (8)	0.0225 (6)	−0.0034 (6)	0.0084 (5)	−0.0008 (5)
C10	0.0486 (9)	0.0269 (7)	0.0357 (7)	−0.0063 (6)	0.0101 (6)	−0.0011 (6)
C14	0.0279 (6)	0.0262 (7)	0.0411 (8)	0.0039 (5)	0.0096 (6)	−0.0028 (6)
C2	0.0330 (7)	0.0323 (7)	0.0372 (7)	0.0062 (6)	0.0116 (6)	0.0059 (6)
C20	0.0329 (7)	0.0233 (6)	0.0396 (7)	0.0033 (5)	0.0087 (6)	−0.0055 (5)
C11	0.0375 (8)	0.0351 (8)	0.0379 (8)	−0.0089 (6)	0.0068 (6)	−0.0021 (6)
C15	0.0333 (7)	0.0362 (8)	0.0336 (7)	0.0029 (6)	0.0044 (6)	0.0036 (6)
C17	0.0406 (8)	0.0379 (8)	0.0413 (8)	−0.0115 (6)	0.0099 (7)	−0.0075 (6)
C1	0.0481 (8)	0.0354 (7)	0.0301 (7)	−0.0142 (6)	0.0169 (6)	−0.0078 (6)
C16	0.0337 (7)	0.0449 (9)	0.0386 (8)	−0.0053 (7)	0.0037 (6)	−0.0017 (7)
C3	0.0391 (8)	0.0622 (11)	0.0380 (8)	0.0152 (8)	0.0152 (7)	−0.0057 (8)
C6	0.0440 (9)	0.0746 (13)	0.0288 (7)	−0.0046 (8)	0.0160 (6)	0.0057 (8)
C24a	0.058 (2)	0.071 (3)	0.0540 (18)	−0.0212 (17)	0.0280 (17)	−0.0221 (16)
C26	0.0423 (13)	0.0682 (19)	0.072 (2)	−0.0102 (12)	0.0260 (13)	−0.0221 (17)
C4	0.0439 (9)	0.0988 (17)	0.0462 (10)	0.0133 (10)	0.0234 (8)	−0.0135 (11)
C5	0.0473 (10)	0.1108 (18)	0.0381 (9)	−0.0004 (11)	0.0259 (8)	−0.0033 (11)
C26a	0.071 (2)	0.123 (4)	0.0555 (17)	−0.048 (2)	0.0304 (15)	−0.035 (2)
C23a	0.067 (2)	0.068 (2)	0.134 (4)	−0.0179 (18)	0.026 (3)	−0.016 (3)
C21a	0.100 (3)	0.121 (4)	0.151 (5)	−0.057 (3)	0.095 (3)	−0.094 (4)
F1	0.163 (3)	0.288 (5)	0.0633 (16)	−0.122 (4)	0.0274 (18)	0.012 (2)
C22a	0.077 (3)	0.060 (2)	0.252 (8)	−0.0152 (19)	0.084 (4)	−0.057 (4)
C21	0.071 (2)	0.123 (4)	0.0555 (17)	−0.048 (2)	0.0304 (15)	−0.035 (2)
C25a	0.0423 (13)	0.0682 (19)	0.072 (2)	−0.0102 (12)	0.0260 (13)	−0.0221 (17)
C25	0.058 (2)	0.071 (3)	0.0540 (18)	−0.0212 (17)	0.0280 (17)	−0.0221 (16)
C22	0.100 (3)	0.121 (4)	0.151 (5)	−0.057 (3)	0.095 (3)	−0.094 (4)
C24	0.067 (2)	0.068 (2)	0.134 (4)	−0.0179 (18)	0.026 (3)	−0.016 (3)
C23	0.077 (3)	0.060 (2)	0.252 (8)	−0.0152 (19)	0.084 (4)	−0.057 (4)
F1a	0.115 (9)	0.124 (9)	0.086 (7)	−0.020 (7)	0.056 (6)	−0.046 (6)
F1b	0.086 (7)	0.074 (6)	0.076 (6)	0.026 (5)	0.038 (5)	0.005 (4)
C21b	0.076 (10)	0.069 (9)	0.044 (6)	0.020 (6)	0.035 (4)	0.002 (4)
C26b	0.108 (14)	0.072 (11)	0.057 (7)	0.042 (7)	0.048 (5)	0.010 (4)
C25b	0.062 (9)	0.042 (8)	0.042 (7)	0.006 (5)	0.032 (4)	−0.001 (4)
C24b	0.053 (9)	0.055 (9)	0.044 (8)	0.001 (5)	0.025 (4)	−0.011 (5)
C23b	0.034 (8)	0.045 (9)	0.038 (8)	−0.010 (5)	0.018 (4)	−0.015 (4)
C22b	0.038 (7)	0.047 (8)	0.034 (5)	−0.007 (4)	0.017 (4)	−0.013 (4)

Geometric parameters (Å, º)

Fe1—N4	2.2398 (11)	C16—H8	1.1030
Fe1—N5	2.1993 (12)	C3—H1	1.1030
Fe1—N6	2.1941 (12)	C3—C4	1.382 (3)
Fe1—N3	2.1930 (12)	C6—H4	1.1030
Fe1—N1	2.1078 (14)	C6—C5	1.383 (3)
Fe1—N2	2.0538 (14)	C24a—H21a	1.1030
S2—C2	1.6202 (15)	C24a—C23a	1.371 (6)
S1—C1	1.6138 (19)	C24a—C25a	1.365 (5)
N4—C8	1.4790 (18)	C26—H23	1.1030
N4—C14	1.4721 (17)	C26—C21	1.351 (4)
N4—C20	1.4774 (17)	C26—C25	1.365 (5)
N5—C13	1.3427 (17)	C4—H2	1.1030
N5—C9	1.3410 (18)	C4—C5	1.386 (3)
N6—C19	1.3392 (17)	C5—H3	1.1030
N6—C15	1.3396 (18)	C26a—H23a	1.1030
N3—C7	1.3354 (19)	C26a—C21a	1.363 (7)
N3—C3	1.3432 (19)	C26a—C25a	1.351 (4)
N1—C1	1.160 (2)	C23a—H20a	1.1030
N2—C2	1.165 (2)	C23a—C22a	1.399 (8)
C19—C18	1.3926 (19)	C21a—C22a	1.369 (8)
C19—C20	1.5036 (19)	C21a—F1a	1.345 (10)
C18—H10	1.1030	F1—C21	1.261 (5)
C18—C17	1.384 (2)	C22a—H19a	1.1030
C13—C12	1.3919 (19)	C21—C22	1.363 (7)
C13—C14	1.5066 (19)	C25a—H22a	1.1030
C12—H16	1.1030	C25—H22	1.1030
C12—C11	1.388 (2)	C25—C24	1.371 (6)
C9—H13	1.1030	C22—H19	1.1030
C9—C10	1.389 (2)	C22—C23	1.369 (8)
C8—H5	1.1110	C24—H21	1.1030
C8—H6	1.1110	C24—C23	1.399 (8)
C8—C7	1.507 (2)	C23—H20	1.1030
C7—C6	1.391 (2)	F1b—C21b	1.346 (15)
C10—H14	1.1030	C21b—C26b	1.371 (13)
C10—C11	1.388 (2)	C21b—C22b	1.360 (13)
C14—H18	1.1110	C26b—H23b	1.1030
C14—H17	1.1110	C26b—C25b	1.373 (13)
C20—H11	1.1110	C25b—H22b	1.1030
C20—H12	1.1110	C25b—C24b	1.365 (13)
C11—H15	1.1030	C24b—H21b	1.1030
C15—H7	1.1030	C24b—C23b	1.387 (14)
C15—C16	1.385 (2)	C23b—H20b	1.1030
C17—H9	1.1030	C23b—C22b	1.386 (14)
C17—C16	1.389 (2)	C22b—H19b	1.1030
N5—Fe1—N4	75.97 (4)	C16—C15—N6	122.75 (14)
N6—Fe1—N4	75.71 (4)	C16—C15—H7	118.62 (9)
N6—Fe1—N5	151.67 (4)	H9—C17—C18	120.48 (9)
N3—Fe1—N4	78.10 (4)	C16—C17—C18	119.04 (14)
N3—Fe1—N5	89.57 (4)	C16—C17—H9	120.48 (9)
N3—Fe1—N6	83.94 (4)	N1—C1—S1	178.48 (16)
N1—Fe1—N4	91.66 (5)	C17—C16—C15	118.51 (14)
N1—Fe1—N5	91.89 (5)	H8—C16—C15	120.75 (9)
N1—Fe1—N6	89.64 (5)	H8—C16—C17	120.75 (9)
N1—Fe1—N3	168.98 (5)	H1—C3—N3	118.61 (10)
N2—Fe1—N4	171.77 (5)	C4—C3—N3	122.79 (18)
N2—Fe1—N5	100.68 (5)	C4—C3—H1	118.61 (12)
N2—Fe1—N6	107.29 (5)	H4—C6—C7	120.47 (11)
N2—Fe1—N3	94.47 (5)	C5—C6—C7	119.07 (18)
N2—Fe1—N1	95.99 (6)	C5—C6—H4	120.47 (12)
C8—N4—Fe1	111.14 (8)	C23a—C24a—H21a	119.5 (3)
C14—N4—Fe1	105.81 (8)	C25a—C24a—H21a	119.5 (3)
C14—N4—C8	111.25 (11)	C25a—C24a—C23a	120.9 (4)
C20—N4—Fe1	105.87 (8)	C21—C26—H23	120.1 (3)
C20—N4—C8	111.99 (12)	C25—C26—H23	120.1 (3)
C20—N4—C14	110.48 (11)	C25—C26—C21	119.7 (4)
C13—N5—Fe1	114.68 (9)	H2—C4—C3	120.79 (12)
C9—N5—Fe1	126.78 (10)	C5—C4—C3	118.41 (18)
C9—N5—C13	118.53 (12)	C5—C4—H2	120.79 (11)
C19—N6—Fe1	115.17 (9)	C4—C5—C6	119.10 (17)
C15—N6—Fe1	126.16 (10)	H3—C5—C6	120.45 (12)
C15—N6—C19	118.66 (12)	H3—C5—C4	120.45 (11)
C7—N3—Fe1	116.12 (9)	C21a—C26a—H23a	119.1 (3)
C3—N3—Fe1	125.01 (11)	C25a—C26a—H23a	119.1 (3)
C3—N3—C7	118.69 (14)	C25a—C26a—C21a	121.9 (4)
C1—N1—Fe1	169.69 (14)	H20a—C23a—C24a	121.0 (3)
C2—N2—Fe1	178.18 (14)	C22a—C23a—C24a	118.0 (5)
C18—C19—N6	122.13 (13)	C22a—C23a—H20a	121.0 (3)
C20—C19—N6	116.07 (11)	C22a—C21a—C26a	118.5 (4)
C20—C19—C18	121.72 (12)	F1a—C21a—C26a	107.3 (8)
H10—C18—C19	120.56 (9)	F1a—C21a—C22a	134.0 (8)
C17—C18—C19	118.87 (14)	C21a—C22a—C23a	121.0 (4)
C17—C18—H10	120.56 (9)	H19a—C22a—C23a	119.5 (3)
C12—C13—N5	122.07 (13)	H19a—C22a—C21a	119.5 (3)
C14—C13—N5	116.15 (12)	F1—C21—C26	122.7 (5)
C14—C13—C12	121.73 (12)	C22—C21—C26	121.9 (4)
H16—C12—C13	120.40 (8)	C22—C21—F1	115.4 (5)
C11—C12—C13	119.21 (14)	C26a—C25a—C24a	119.7 (4)
C11—C12—H16	120.40 (9)	H22a—C25a—C24a	120.1 (3)
H13—C9—N5	118.63 (8)	H22a—C25a—C26a	120.1 (3)
C10—C9—N5	122.73 (14)	H22—C25—C26	119.5 (3)
C10—C9—H13	118.63 (9)	C24—C25—C26	120.9 (4)
H5—C8—N4	108.44 (7)	C24—C25—H22	119.5 (3)
H6—C8—N4	108.44 (8)	H19—C22—C21	120.8 (3)
H6—C8—H5	107.5	C23—C22—C21	118.5 (4)
C7—C8—N4	115.33 (11)	C23—C22—H19	120.8 (3)
C7—C8—H5	108.44 (8)	H21—C24—C25	121.0 (3)
C7—C8—H6	108.44 (8)	C23—C24—C25	118.0 (5)
C8—C7—N3	118.64 (12)	C23—C24—H21	121.0 (3)
C6—C7—N3	121.94 (15)	C24—C23—C22	121.0 (4)
C6—C7—C8	119.37 (14)	H20—C23—C22	119.5 (3)
H14—C10—C9	120.62 (9)	H20—C23—C24	119.5 (3)
C11—C10—C9	118.77 (14)	C26b—C21b—F1b	112.4 (14)
C11—C10—H14	120.62 (9)	C22b—C21b—F1b	124.9 (15)
C13—C14—N4	111.21 (11)	C22b—C21b—C26b	122.4 (15)
H18—C14—N4	109.39 (7)	H23b—C26b—C21b	120.7 (10)
H18—C14—C13	109.39 (8)	C25b—C26b—C21b	118.5 (15)
H17—C14—N4	109.39 (7)	C25b—C26b—H23b	120.7 (10)
H17—C14—C13	109.39 (8)	H22b—C25b—C26b	120.0 (10)
H17—C14—H18	108.0	C24b—C25b—C26b	120.1 (14)
N2—C2—S2	179.51 (15)	C24b—C25b—H22b	120.0 (10)
C19—C20—N4	111.29 (11)	H21b—C24b—C25b	119.4 (10)
H11—C20—N4	109.37 (7)	C23b—C24b—C25b	121.2 (16)
H11—C20—C19	109.37 (7)	C23b—C24b—H21b	119.4 (11)
H12—C20—N4	109.37 (8)	H20b—C23b—C24b	120.8 (11)
H12—C20—C19	109.37 (8)	C22b—C23b—C24b	118.5 (16)
H12—C20—H11	108.0	C22b—C23b—H20b	120.8 (11)
C10—C11—C12	118.68 (14)	C23b—C22b—C21b	119.2 (15)
H15—C11—C12	120.66 (9)	H19b—C22b—C21b	120.4 (10)
H15—C11—C10	120.66 (9)	H19b—C22b—C23b	120.4 (11)
H7—C15—N6	118.62 (9)
Fe1—N4—C8—C7	−7.60 (9)	C9—N5—C13—C14	177.69 (13)
Fe1—N4—C14—C13	−43.18 (8)	C8—C7—N3—C3	177.81 (14)
Fe1—N4—C20—C19	42.60 (8)	C8—C7—C6—C5	−177.63 (17)
Fe1—N5—C13—C12	179.46 (10)	C7—N3—C3—C4	−0.58 (18)
Fe1—N5—C13—C14	−2.91 (10)	C7—C8—N4—C14	−125.23 (13)
Fe1—N5—C9—C10	179.95 (12)	C7—C8—N4—C20	110.58 (13)
Fe1—N6—C19—C18	177.92 (10)	C7—C6—C5—C4	0.3 (2)
Fe1—N6—C19—C20	1.07 (10)	C14—C13—C12—C11	−177.06 (15)
Fe1—N6—C15—C16	−176.95 (12)	C20—C19—N6—C15	−178.01 (13)
Fe1—N3—C7—C8	−6.72 (11)	C20—C19—C18—C17	175.85 (15)
Fe1—N3—C7—C6	175.96 (11)	C3—N3—C7—C6	0.49 (18)
Fe1—N3—C3—C4	−175.61 (16)	C3—C4—C5—C6	−0.3 (2)
N4—C8—C7—N3	9.80 (15)	C24a—C23a—C22a—C21a	−0.0 (4)
N4—C8—C7—C6	−172.81 (13)	C24a—C25a—C26a—C21a	0.9 (4)
N4—C14—C13—N5	32.43 (13)	C26—C21—C22—C23	0.4 (4)
N4—C14—C13—C12	−149.92 (12)	C26—C25—C24—C23	1.3 (6)
N4—C20—C19—N6	−30.76 (14)	C26a—C21a—C22a—C23a	−0.8 (5)
N4—C20—C19—C18	152.37 (12)	C26a—C25a—C24a—C23a	−1.8 (4)
N5—C13—C12—C11	0.44 (16)	C23a—C22a—C21a—F1a	−175.0 (7)
N5—C9—C10—C11	0.87 (17)	F1—C21—C26—C25	179.6 (4)
N6—C19—C18—C17	−0.83 (16)	F1—C21—C22—C23	−178.4 (3)
N6—C15—C16—C17	−0.85 (19)	C22a—C23a—C24a—C25a	1.3 (6)
N3—C7—C6—C5	−0.34 (19)	C22a—C21a—C26a—C25a	0.4 (4)
N3—C3—C4—C5	0.5 (2)	C21—C26—C25—C24	−1.8 (4)
C19—N6—C15—C16	2.01 (15)	C21—C22—C23—C24	−0.8 (5)
C19—C18—C17—C16	1.97 (17)	C25a—C26a—C21a—F1a	176.0 (6)
C19—C20—N4—C8	−78.67 (13)	C25—C26—C21—C22	0.9 (4)
C19—C20—N4—C14	156.72 (12)	C25—C24—C23—C22	−0.0 (4)
C18—C19—N6—C15	−1.15 (17)	F1b—C21b—C26b—C25b	−175.5 (13)
C18—C17—C16—C15	−1.18 (19)	F1b—C21b—C22b—C23b	176.6 (18)
C13—N5—C9—C10	−0.72 (15)	C21b—C26b—C25b—C24b	1 (3)
C13—C12—C11—C10	−0.28 (17)	C21b—C22b—C23b—C24b	−4 (3)
C13—C14—N4—C8	77.63 (13)	C26b—C21b—C22b—C23b	3 (2)
C13—C14—N4—C20	−157.33 (12)	C26b—C25b—C24b—C23b	−2 (2)
C12—C13—N5—C9	0.05 (17)	C25b—C26b—C21b—C22b	−1 (3)
C12—C11—C10—C9	−0.34 (19)	C25b—C24b—C23b—C22b	3 (3)

Bis(thiocyanato-κN)[tris(pyridin-2-ylmethyl)amine-κ⁴N,N',N'',N''']iron(II) fluorobenzene monosolvate (f_190K)

Crystal data

[Fe(NCS)2(C18H18N4)]·C6H5F	F(000) = 1155.072
Mr = 558.49	Dx = 1.396 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
a = 15.2839 (3) Å	Cell parameters from 56804 reflections
b = 12.0065 (2) Å	θ = 2.1–32.5°
c = 15.4519 (3) Å	µ = 0.76 mm^−1
β = 110.423 (2)°	T = 190 K
V = 2657.28 (9) Å^3	Block, yellow
Z = 4	0.31 × 0.2 × 0.12 mm

Data collection

Rigaku XtaLAB Synergy-R diffractometer with a HyPix-Arc 100 detector	6584 independent reflections
Radiation source: micro-focus sealed X-ray tube, Mova (Mo) X-ray Source	6118 reflections with I ≥ 2σ(I)
Mirror monochromator	Rint = 0.020
Detector resolution: 10.0000 pixels mm^-1	θmax = 28.3°, θmin = 2.2°
ω scans	h = −20→20
Absorption correction: gaussian (CrysAlis PRO; Rigaku OD, 2025)	k = −16→16
Tmin = 0.660, Tmax = 1.000	l = −17→20
97972 measured reflections

Refinement

Refinement on F^2	76 constraints
Least-squares matrix: full	Primary atom site location: dual
R[F^2 > 2σ(F^2)] = 0.030	H-atom parameters constrained
wR(F^2) = 0.090	w = 1/[σ^2(Fo^2) + (0.0508P)^2 + 0.9148P] where P = (Fo^2 + 2Fc^2)/3
S = 1.05	(Δ/σ)max = 0.001
6584 reflections	Δρmax = 0.80 e Å^−3
408 parameters	Δρmin = −0.58 e Å^−3
149 restraints

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Fe1	0.655768 (13)	0.329796 (15)	0.802726 (12)	0.02758 (7)
S2	0.47149 (3)	0.00253 (4)	0.67425 (3)	0.05010 (11)
S1	0.76476 (10)	0.34377 (11)	0.54270 (8)	0.07183 (19)
N4	0.74100 (7)	0.47161 (9)	0.88380 (7)	0.0278 (2)
N5	0.78651 (8)	0.25084 (9)	0.89113 (7)	0.0290 (2)
N6	0.56579 (8)	0.47652 (9)	0.75502 (7)	0.0298 (2)
N3	0.60873 (8)	0.33847 (10)	0.92164 (8)	0.0339 (2)
N1	0.70874 (10)	0.35372 (11)	0.69489 (9)	0.0405 (3)
N2	0.57674 (10)	0.19209 (12)	0.74633 (10)	0.0455 (3)
C19	0.60986 (9)	0.57476 (11)	0.77403 (8)	0.0293 (2)
C18	0.56318 (11)	0.67549 (11)	0.74603 (10)	0.0369 (3)
H10	0.60106 (11)	0.75527 (11)	0.76346 (10)	0.0443 (4)*
C13	0.85766 (9)	0.32156 (10)	0.92827 (9)	0.0294 (3)
C12	0.94504 (9)	0.28562 (12)	0.98643 (10)	0.0360 (3)
H16	1.00210 (9)	0.34589 (12)	1.01634 (10)	0.0432 (3)*
C9	0.80048 (10)	0.14216 (11)	0.91106 (9)	0.0340 (3)
H13	0.74175 (10)	0.08403 (11)	0.88124 (9)	0.0408 (3)*
C8	0.72429 (10)	0.48792 (12)	0.97158 (9)	0.0372 (3)
H5	0.78972 (10)	0.46804 (12)	1.02955 (9)	0.0446 (4)*
H6	0.70857 (10)	0.57733 (12)	0.97758 (9)	0.0446 (4)*
C2	0.53291 (10)	0.11262 (12)	0.71665 (10)	0.0356 (3)
C7	0.64631 (9)	0.41931 (12)	0.98262 (9)	0.0336 (3)
C14	0.83903 (9)	0.44198 (11)	0.90064 (10)	0.0340 (3)
H18	0.85532 (9)	0.45736 (11)	0.83699 (10)	0.0407 (3)*
H17	0.88545 (9)	0.49576 (11)	0.95631 (10)	0.0407 (3)*
C10	0.88560 (11)	0.09975 (12)	0.96754 (10)	0.0399 (3)
H14	0.89457 (11)	0.00958 (12)	0.98149 (10)	0.0478 (4)*
C20	0.71373 (10)	0.57014 (11)	0.82316 (10)	0.0345 (3)
H11	0.73703 (10)	0.64682 (11)	0.86517 (10)	0.0415 (3)*
H12	0.74911 (10)	0.56728 (11)	0.77143 (10)	0.0415 (3)*
C11	0.95933 (11)	0.17275 (12)	1.00623 (11)	0.0404 (3)
H15	1.02790 (11)	0.14182 (12)	1.05177 (11)	0.0485 (4)*
C15	0.47359 (10)	0.47553 (13)	0.70886 (10)	0.0378 (3)
H7	0.43698 (10)	0.39473 (13)	0.69526 (10)	0.0454 (4)*
C17	0.46828 (11)	0.67349 (13)	0.69590 (11)	0.0429 (3)
H9	0.42980 (11)	0.75164 (13)	0.67095 (11)	0.0515 (4)*
C1	0.73227 (11)	0.35096 (12)	0.63134 (10)	0.0386 (3)
C16	0.42229 (11)	0.57167 (14)	0.67750 (10)	0.0434 (3)
H8	0.34658 (11)	0.56751 (14)	0.63876 (10)	0.0520 (4)*
C3	0.54151 (11)	0.27479 (16)	0.93319 (11)	0.0489 (4)
H1	0.51008 (11)	0.20860 (16)	0.88232 (11)	0.0587 (5)*
C6	0.61816 (12)	0.43854 (18)	1.05775 (10)	0.0510 (4)
H4	0.65063 (12)	0.50559 (18)	1.10736 (10)	0.0612 (5)*
C25	0.7796 (4)	0.2202 (5)	1.1323 (3)	0.0651 (13)	0.696 (5)
H22	0.8020 (4)	0.2455 (5)	1.0746 (3)	0.0781 (16)*	0.696 (5)
C26	0.8086 (2)	0.2806 (3)	1.2122 (3)	0.0642 (8)	0.696 (5)
H23	0.8554 (2)	0.3526 (3)	1.2196 (3)	0.0770 (10)*	0.696 (5)
C4	0.50996 (13)	0.2887 (2)	1.00631 (13)	0.0645 (6)
H2	0.45503 (13)	0.2342 (2)	1.01406 (13)	0.0773 (7)*
C5	0.54904 (13)	0.3726 (2)	1.06951 (13)	0.0662 (6)
H3	0.52532 (13)	0.3867 (2)	1.12835 (13)	0.0794 (7)*
C21	0.7794 (3)	0.2514 (4)	1.2822 (2)	0.0853 (11)	0.696 (5)
C24	0.7235 (3)	0.1290 (4)	1.1223 (4)	0.0985 (16)	0.696 (5)
H21	0.7017 (3)	0.0795 (4)	1.0582 (4)	0.1182 (19)*	0.696 (5)
C22	0.7223 (4)	0.1618 (5)	1.2754 (4)	0.116 (2)	0.696 (5)
H19	0.6990 (4)	0.1392 (5)	1.3331 (4)	0.139 (3)*	0.696 (5)
C23	0.6946 (3)	0.1005 (4)	1.1955 (6)	0.131 (2)	0.696 (5)
H20	0.6488 (3)	0.0276 (4)	1.1891 (6)	0.158 (3)*	0.696 (5)
F1	0.8038 (3)	0.3017 (4)	1.3575 (2)	0.191 (3)	0.696 (5)
C21a	0.7223 (4)	0.1618 (5)	1.2754 (4)	0.116 (2)	0.184 (5)
C22a	0.6946 (3)	0.1005 (4)	1.1955 (6)	0.131 (2)	0.184 (5)
H19a	0.6488 (3)	0.0276 (4)	1.1891 (6)	0.158 (3)*	0.184 (5)
C23a	0.7235 (3)	0.1290 (4)	1.1223 (4)	0.0985 (16)	0.184 (5)
H20a	0.7017 (3)	0.0795 (4)	1.0582 (4)	0.1182 (19)*	0.184 (5)
C24a	0.7796 (4)	0.2202 (5)	1.1323 (3)	0.0651 (13)	0.184 (5)
H21a	0.8020 (4)	0.2455 (5)	1.0746 (3)	0.0781 (16)*	0.184 (5)
C25a	0.8086 (2)	0.2806 (3)	1.2122 (3)	0.0642 (8)	0.184 (5)
H22a	0.8554 (2)	0.3526 (3)	1.2196 (3)	0.0770 (10)*	0.184 (5)
C26a	0.7794 (3)	0.2514 (4)	1.2822 (2)	0.0853 (11)	0.184 (5)
H23a	0.8022 (3)	0.3011 (4)	1.3462 (2)	0.1023 (13)*	0.184 (5)
F1a	0.7111 (8)	0.1505 (9)	1.3573 (6)	0.108 (4)	0.184 (5)
F2	0.6250 (8)	0.0059 (9)	1.1195 (8)	0.077 (3)	0.12
C21b	0.6890 (14)	0.0861 (16)	1.1523 (10)	0.062 (6)	0.12
C26b	0.7011 (15)	0.1129 (16)	1.2418 (11)	0.069 (7)	0.12
H23b	0.6650 (15)	0.0660 (16)	1.2808 (11)	0.082 (8)*	0.12
C25b	0.7594 (14)	0.1997 (14)	1.2815 (12)	0.045 (4)	0.12
H22b	0.7694 (14)	0.2247 (14)	1.3530 (12)	0.054 (5)*	0.12
C24b	0.8053 (16)	0.2555 (17)	1.2330 (13)	0.047 (5)	0.12
H21b	0.8538 (16)	0.3233 (17)	1.2667 (13)	0.056 (6)*	0.12
C23b	0.7918 (18)	0.228 (2)	1.1421 (16)	0.036 (5)	0.12
H20b	0.8292 (18)	0.273 (2)	1.1033 (16)	0.044 (6)*	0.12
C22b	0.7304 (16)	0.1430 (19)	1.1013 (13)	0.042 (4)	0.12
H19b	0.7152 (16)	0.1217 (19)	1.0280 (13)	0.050 (5)*	0.12

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Fe1	0.03134 (11)	0.02513 (10)	0.02506 (10)	−0.00224 (6)	0.00830 (7)	0.00058 (6)
S2	0.0436 (2)	0.0399 (2)	0.0700 (3)	−0.01407 (16)	0.02387 (19)	−0.01268 (18)
S1	0.1092 (5)	0.0749 (3)	0.0480 (3)	0.0507 (3)	0.0484 (3)	0.0278 (2)
N4	0.0291 (5)	0.0234 (5)	0.0293 (5)	−0.0037 (4)	0.0082 (4)	0.0004 (4)
N5	0.0333 (5)	0.0247 (5)	0.0269 (5)	−0.0022 (4)	0.0078 (4)	0.0008 (4)
N6	0.0323 (5)	0.0268 (5)	0.0274 (5)	−0.0005 (4)	0.0070 (4)	−0.0008 (4)
N3	0.0332 (5)	0.0419 (6)	0.0276 (5)	−0.0049 (5)	0.0117 (4)	0.0022 (4)
N1	0.0526 (7)	0.0376 (6)	0.0358 (6)	0.0067 (5)	0.0211 (6)	0.0043 (5)
N2	0.0479 (7)	0.0388 (7)	0.0445 (7)	−0.0114 (6)	0.0095 (6)	−0.0085 (6)
C19	0.0347 (6)	0.0246 (6)	0.0277 (6)	0.0003 (5)	0.0096 (5)	0.0016 (4)
C18	0.0409 (7)	0.0292 (7)	0.0384 (7)	0.0043 (5)	0.0109 (6)	0.0043 (5)
C13	0.0293 (6)	0.0262 (6)	0.0312 (6)	−0.0007 (5)	0.0088 (5)	0.0006 (5)
C12	0.0304 (6)	0.0335 (7)	0.0399 (7)	0.0020 (5)	0.0070 (5)	−0.0010 (6)
C9	0.0427 (7)	0.0249 (6)	0.0310 (6)	−0.0012 (5)	0.0086 (5)	−0.0009 (5)
C8	0.0420 (7)	0.0378 (7)	0.0299 (6)	−0.0052 (6)	0.0102 (5)	−0.0074 (5)
C2	0.0348 (6)	0.0331 (7)	0.0383 (7)	−0.0067 (5)	0.0121 (5)	−0.0062 (5)
C7	0.0322 (6)	0.0441 (7)	0.0240 (6)	0.0035 (5)	0.0090 (5)	0.0012 (5)
C14	0.0292 (6)	0.0271 (6)	0.0433 (7)	−0.0038 (5)	0.0098 (5)	0.0030 (5)
C10	0.0496 (8)	0.0282 (6)	0.0374 (7)	0.0067 (6)	0.0097 (6)	0.0009 (5)
C20	0.0346 (6)	0.0245 (6)	0.0412 (7)	−0.0036 (5)	0.0090 (5)	0.0056 (5)
C11	0.0383 (7)	0.0366 (8)	0.0408 (7)	0.0096 (6)	0.0069 (6)	0.0023 (6)
C15	0.0345 (7)	0.0372 (7)	0.0356 (7)	−0.0027 (6)	0.0044 (5)	−0.0032 (6)
C17	0.0423 (8)	0.0393 (8)	0.0433 (8)	0.0115 (6)	0.0101 (6)	0.0075 (6)
C1	0.0510 (8)	0.0369 (7)	0.0304 (7)	0.0149 (6)	0.0176 (6)	0.0079 (5)
C16	0.0350 (7)	0.0465 (8)	0.0407 (7)	0.0058 (6)	0.0032 (6)	0.0015 (6)
C3	0.0413 (8)	0.0660 (11)	0.0411 (8)	−0.0161 (7)	0.0164 (6)	0.0059 (7)
C6	0.0469 (8)	0.0784 (12)	0.0305 (7)	0.0048 (8)	0.0170 (6)	−0.0064 (7)
C25	0.066 (3)	0.078 (3)	0.0597 (18)	0.0236 (19)	0.0330 (18)	0.0238 (17)
C26	0.0456 (12)	0.071 (2)	0.081 (2)	0.0107 (12)	0.0283 (13)	0.0252 (17)
C4	0.0466 (9)	0.1043 (17)	0.0495 (10)	−0.0137 (10)	0.0255 (8)	0.0146 (11)
C5	0.0512 (10)	0.1161 (18)	0.0408 (9)	0.0003 (11)	0.0280 (8)	0.0037 (10)
C21	0.077 (2)	0.127 (3)	0.0585 (17)	0.051 (2)	0.0317 (15)	0.033 (2)
C24	0.072 (2)	0.070 (2)	0.144 (5)	0.0188 (18)	0.027 (3)	0.020 (3)
C22	0.105 (3)	0.124 (4)	0.161 (5)	0.058 (3)	0.100 (4)	0.099 (4)
C23	0.081 (3)	0.064 (2)	0.268 (8)	0.0158 (19)	0.086 (4)	0.060 (4)
F1	0.178 (4)	0.315 (6)	0.0708 (18)	0.133 (4)	0.0305 (19)	−0.013 (2)
C21a	0.105 (3)	0.124 (4)	0.161 (5)	0.058 (3)	0.100 (4)	0.099 (4)
C22a	0.081 (3)	0.064 (2)	0.268 (8)	0.0158 (19)	0.086 (4)	0.060 (4)
C23a	0.072 (2)	0.070 (2)	0.144 (5)	0.0188 (18)	0.027 (3)	0.020 (3)
C24a	0.066 (3)	0.078 (3)	0.0597 (18)	0.0236 (19)	0.0330 (18)	0.0238 (17)
C25a	0.0456 (12)	0.071 (2)	0.081 (2)	0.0107 (12)	0.0283 (13)	0.0252 (17)
C26a	0.077 (2)	0.127 (3)	0.0585 (17)	0.051 (2)	0.0317 (15)	0.033 (2)
F1a	0.126 (8)	0.125 (8)	0.092 (7)	0.018 (6)	0.062 (6)	0.043 (6)
F2	0.087 (6)	0.069 (6)	0.082 (6)	−0.025 (4)	0.040 (4)	−0.007 (4)
C21b	0.080 (10)	0.066 (9)	0.051 (6)	−0.021 (5)	0.037 (4)	−0.004 (4)
C26b	0.102 (13)	0.056 (10)	0.061 (6)	−0.035 (6)	0.046 (5)	−0.006 (4)
C25b	0.065 (9)	0.032 (7)	0.046 (6)	−0.005 (5)	0.031 (4)	0.003 (4)
C24b	0.053 (8)	0.046 (8)	0.047 (7)	0.003 (5)	0.024 (4)	0.015 (4)
C23b	0.029 (7)	0.040 (8)	0.044 (8)	0.013 (4)	0.018 (4)	0.019 (4)
C22b	0.040 (7)	0.047 (8)	0.041 (5)	0.005 (4)	0.019 (4)	0.014 (4)

Geometric parameters (Å, º)

Fe1—N4	2.2420 (10)	C16—H8	1.1030
Fe1—N5	2.2028 (11)	C3—H1	1.1030
Fe1—N6	2.1978 (11)	C3—C4	1.385 (2)
Fe1—N3	2.1968 (12)	C6—H4	1.1030
Fe1—N1	2.1109 (13)	C6—C5	1.382 (3)
Fe1—N2	2.0536 (13)	C25—H22	1.1030
S2—C2	1.6213 (14)	C25—C26	1.366 (5)
S1—C1	1.6138 (18)	C25—C24	1.365 (6)
N4—C8	1.4782 (17)	C26—H23	1.1030
N4—C14	1.4722 (16)	C26—C21	1.352 (4)
N4—C20	1.4760 (16)	C4—H2	1.1030
N5—C13	1.3407 (16)	C4—C5	1.385 (3)
N5—C9	1.3406 (17)	C5—H3	1.1030
N6—C19	1.3390 (16)	C21—C22	1.366 (7)
N6—C15	1.3391 (17)	C21—F1	1.247 (5)
N3—C7	1.3349 (18)	C24—H21	1.1030
N3—C3	1.3416 (18)	C24—C23	1.393 (8)
N1—C1	1.1581 (19)	C22—H19	1.1030
N2—C2	1.1640 (19)	C22—C23	1.371 (8)
C19—C18	1.3941 (18)	C23—H20	1.1030
C19—C20	1.5028 (19)	C21a—C22a	1.371 (8)
C18—H10	1.1030	C21a—C26a	1.366 (7)
C18—C17	1.386 (2)	C21a—F1a	1.341 (9)
C13—C12	1.3929 (18)	C22a—H19a	1.1030
C13—C14	1.5063 (18)	C22a—C23a	1.393 (8)
C12—H16	1.1030	C23a—H20a	1.1030
C12—C11	1.390 (2)	C23a—C24a	1.365 (6)
C9—H13	1.1030	C24a—H21a	1.1030
C9—C10	1.386 (2)	C24a—C25a	1.366 (5)
C8—H5	1.1110	C25a—H22a	1.1030
C8—H6	1.1110	C25a—C26a	1.352 (4)
C8—C7	1.507 (2)	C26a—H23a	1.1030
C7—C6	1.3910 (19)	F2—C21b	1.340 (14)
C14—H18	1.1110	C21b—C26b	1.368 (13)
C14—H17	1.1110	C21b—C22b	1.355 (13)
C10—H14	1.1030	C26b—H23b	1.1030
C10—C11	1.388 (2)	C26b—C25b	1.369 (13)
C20—H11	1.1110	C25b—H22b	1.1030
C20—H12	1.1110	C25b—C24b	1.367 (12)
C11—H15	1.1030	C24b—H21b	1.1030
C15—H7	1.1030	C24b—C23b	1.385 (14)
C15—C16	1.384 (2)	C23b—H20b	1.1030
C17—H9	1.1030	C23b—C22b	1.383 (14)
C17—C16	1.389 (2)	C22b—H19b	1.1030
N5—Fe1—N4	75.87 (4)	C16—C15—N6	122.77 (14)
N6—Fe1—N4	75.65 (4)	C16—C15—H7	118.62 (9)
N6—Fe1—N5	151.52 (4)	H9—C17—C18	120.47 (9)
N3—Fe1—N4	78.03 (4)	C16—C17—C18	119.06 (13)
N3—Fe1—N5	89.57 (4)	C16—C17—H9	120.47 (9)
N3—Fe1—N6	83.88 (4)	N1—C1—S1	178.57 (15)
N1—Fe1—N4	91.69 (5)	C17—C16—C15	118.54 (13)
N1—Fe1—N5	91.91 (5)	H8—C16—C15	120.73 (9)
N1—Fe1—N6	89.63 (4)	H8—C16—C17	120.73 (9)
N1—Fe1—N3	168.93 (5)	H1—C3—N3	118.63 (9)
N2—Fe1—N4	171.72 (5)	C4—C3—N3	122.73 (18)
N2—Fe1—N5	100.87 (5)	C4—C3—H1	118.63 (12)
N2—Fe1—N6	107.25 (5)	H4—C6—C7	120.39 (10)
N2—Fe1—N3	94.44 (5)	C5—C6—C7	119.22 (17)
N2—Fe1—N1	96.05 (6)	C5—C6—H4	120.39 (11)
C8—N4—Fe1	111.14 (8)	C26—C25—H22	119.4 (3)
C14—N4—Fe1	105.80 (8)	C24—C25—H22	119.4 (3)
C14—N4—C8	111.15 (10)	C24—C25—C26	121.3 (4)
C20—N4—Fe1	105.89 (8)	H23—C26—C25	120.2 (3)
C20—N4—C8	112.05 (11)	C21—C26—C25	119.5 (4)
C20—N4—C14	110.52 (10)	C21—C26—H23	120.2 (3)
C13—N5—Fe1	114.68 (8)	H2—C4—C3	120.80 (12)
C9—N5—Fe1	126.77 (9)	C5—C4—C3	118.40 (17)
C9—N5—C13	118.54 (12)	C5—C4—H2	120.80 (10)
C19—N6—Fe1	115.12 (8)	C4—C5—C6	119.04 (16)
C15—N6—Fe1	126.19 (9)	H3—C5—C6	120.48 (11)
C15—N6—C19	118.68 (12)	H3—C5—C4	120.48 (10)
C7—N3—Fe1	116.04 (9)	C22—C21—C26	121.5 (4)
C3—N3—Fe1	125.00 (11)	F1—C21—C26	123.1 (6)
C3—N3—C7	118.78 (13)	F1—C21—C22	115.4 (5)
C1—N1—Fe1	169.59 (13)	H21—C24—C25	121.0 (3)
C2—N2—Fe1	178.16 (13)	C23—C24—C25	118.1 (5)
C18—C19—N6	122.16 (12)	C23—C24—H21	121.0 (3)
C20—C19—N6	116.11 (11)	H19—C22—C21	120.6 (3)
C20—C19—C18	121.65 (12)	C23—C22—C21	118.7 (4)
H10—C18—C19	120.63 (8)	C23—C22—H19	120.6 (3)
C17—C18—C19	118.75 (13)	C22—C23—C24	120.8 (4)
C17—C18—H10	120.63 (9)	H20—C23—C24	119.6 (3)
C12—C13—N5	122.13 (12)	H20—C23—C22	119.6 (3)
C14—C13—N5	116.22 (11)	C26a—C21a—C22a	118.7 (4)
C14—C13—C12	121.61 (12)	F1a—C21a—C22a	133.9 (8)
H16—C12—C13	120.47 (8)	F1a—C21a—C26a	107.2 (8)
C11—C12—C13	119.07 (13)	H19a—C22a—C21a	119.6 (3)
C11—C12—H16	120.47 (9)	C23a—C22a—C21a	120.8 (4)
H13—C9—N5	118.61 (8)	C23a—C22a—H19a	119.6 (3)
C10—C9—N5	122.79 (13)	H20a—C23a—C22a	121.0 (3)
C10—C9—H13	118.61 (8)	C24a—C23a—C22a	118.1 (5)
H5—C8—N4	108.44 (7)	C24a—C23a—H20a	121.0 (3)
H6—C8—N4	108.44 (7)	H21a—C24a—C23a	119.4 (3)
H6—C8—H5	107.5	C25a—C24a—C23a	121.3 (4)
C7—C8—N4	115.36 (11)	C25a—C24a—H21a	119.4 (3)
C7—C8—H5	108.44 (7)	H22a—C25a—C24a	120.2 (3)
C7—C8—H6	108.44 (8)	C26a—C25a—C24a	119.5 (4)
N2—C2—S2	179.40 (14)	C26a—C25a—H22a	120.2 (3)
C8—C7—N3	118.70 (12)	C25a—C26a—C21a	121.5 (4)
C6—C7—N3	121.83 (14)	H23a—C26a—C21a	119.3 (3)
C6—C7—C8	119.41 (14)	H23a—C26a—C25a	119.3 (3)
C13—C14—N4	111.23 (10)	C26b—C21b—F2	111.9 (14)
H18—C14—N4	109.39 (7)	C22b—C21b—F2	124.8 (14)
H18—C14—C13	109.39 (7)	C22b—C21b—C26b	122.9 (15)
H17—C14—N4	109.39 (7)	H23b—C26b—C21b	121.0 (10)
H17—C14—C13	109.39 (7)	C25b—C26b—C21b	118.0 (15)
H17—C14—H18	108.0	C25b—C26b—H23b	121.0 (10)
H14—C10—C9	120.59 (8)	H22b—C25b—C26b	119.8 (10)
C11—C10—C9	118.81 (13)	C24b—C25b—C26b	120.3 (14)
C11—C10—H14	120.59 (8)	C24b—C25b—H22b	119.8 (10)
C19—C20—N4	111.39 (10)	H21b—C24b—C25b	119.4 (10)
H11—C20—N4	109.35 (7)	C23b—C24b—C25b	121.1 (15)
H11—C20—C19	109.35 (7)	C23b—C24b—H21b	119.4 (10)
H12—C20—N4	109.35 (7)	H20b—C23b—C24b	120.9 (10)
H12—C20—C19	109.35 (7)	C22b—C23b—C24b	118.3 (16)
H12—C20—H11	108.0	C22b—C23b—H20b	120.9 (10)
C10—C11—C12	118.65 (13)	C23b—C22b—C21b	119.2 (15)
H15—C11—C12	120.67 (9)	H19b—C22b—C21b	120.4 (10)
H15—C11—C10	120.67 (8)	H19b—C22b—C23b	120.4 (10)
H7—C15—N6	118.62 (8)
Fe1—N4—C8—C7	−7.98 (9)	C9—N5—C13—C14	177.77 (12)
Fe1—N4—C14—C13	−43.21 (8)	C8—C7—N3—C3	177.72 (14)
Fe1—N4—C20—C19	42.58 (8)	C8—C7—C6—C5	−177.59 (17)
Fe1—N5—C13—C12	179.51 (9)	C7—N3—C3—C4	−0.60 (17)
Fe1—N5—C13—C14	−2.82 (10)	C7—C8—N4—C14	−125.53 (12)
Fe1—N5—C9—C10	179.91 (11)	C7—C8—N4—C20	110.26 (12)
Fe1—N6—C19—C18	178.06 (9)	C7—C6—C5—C4	0.4 (2)
Fe1—N6—C19—C20	1.12 (10)	C14—C13—C12—C11	−177.11 (14)
Fe1—N6—C15—C16	−177.05 (12)	C20—C19—N6—C15	−178.03 (12)
Fe1—N3—C7—C8	−6.98 (11)	C20—C19—C18—C17	175.95 (14)
Fe1—N3—C7—C6	175.76 (11)	C3—N3—C7—C6	0.46 (17)
Fe1—N3—C3—C4	−175.45 (15)	C3—C4—C5—C6	−0.5 (2)
N4—C8—C7—N3	10.25 (15)	C25—C26—C21—C22	0.8 (4)
N4—C8—C7—C6	−172.42 (13)	C25—C26—C21—F1	179.0 (4)
N4—C14—C13—N5	32.41 (13)	C25—C24—C23—C22	−0.5 (4)
N4—C14—C13—C12	−149.91 (11)	C26—C25—C24—C23	1.4 (6)
N4—C20—C19—N6	−30.79 (13)	C26—C21—C22—C23	0.1 (3)
N4—C20—C19—C18	152.26 (11)	C21—C26—C25—C24	−1.6 (4)
N5—C13—C12—C11	0.43 (16)	C21—C22—C23—C24	−0.3 (4)
N5—C9—C10—C11	0.87 (17)	C23—C22—C21—F1	−178.2 (4)
N6—C19—C18—C17	−0.82 (15)	C21a—C22a—C23a—C24a	−0.5 (5)
N6—C15—C16—C17	−0.95 (18)	C21a—C26a—C25a—C24a	0.8 (4)
N3—C7—C6—C5	−0.34 (18)	C22a—C21a—C26a—C25a	0.1 (4)
N3—C3—C4—C5	0.6 (2)	C22a—C23a—C24a—C25a	1.4 (5)
C19—N6—C15—C16	2.00 (14)	C23a—C22a—C21a—C26a	−0.3 (5)
C19—C18—C17—C16	1.85 (17)	C23a—C22a—C21a—F1a	−174.8 (7)
C19—C20—N4—C8	−78.74 (12)	C23a—C24a—C25a—C26a	−1.6 (5)
C19—C20—N4—C14	156.71 (11)	C25a—C26a—C21a—F1a	176.0 (5)
C18—C19—N6—C15	−1.09 (16)	F2—C21b—C26b—C25b	−175.1 (12)
C18—C17—C16—C15	−1.02 (19)	F2—C21b—C22b—C23b	176.5 (17)
C13—N5—C9—C10	−0.76 (14)	C21b—C26b—C25b—C24b	−1 (2)
C13—C12—C11—C10	−0.30 (16)	C21b—C22b—C23b—C24b	−3 (3)
C13—C14—N4—C8	77.54 (12)	C26b—C21b—C22b—C23b	4 (2)
C13—C14—N4—C20	−157.39 (11)	C26b—C25b—C24b—C23b	2 (2)
C12—C13—N5—C9	0.10 (16)	C25b—C26b—C21b—C22b	−1 (3)
C12—C11—C10—C9	−0.31 (18)	C25b—C24b—C23b—C22b	0 (3)

Bis(thiocyanato-κN)[tris(pyridin-2-ylmethyl)amine-κ⁴N,N',N'',N''']iron(II) fluorobenzene monosolvate (f_230K)

Crystal data

[Fe(NCS)2(C18H18N4)]·C6H5F	F(000) = 1155.072
Mr = 558.49	Dx = 1.382 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
a = 15.3904 (3) Å	Cell parameters from 52407 reflections
b = 12.0283 (2) Å	θ = 2.1–32.5°
c = 15.4700 (3) Å	µ = 0.75 mm^−1
β = 110.394 (2)°	T = 230 K
V = 2684.30 (9) Å^3	Block, yellow
Z = 4	0.31 × 0.2 × 0.12 mm

Data collection

Rigaku XtaLAB Synergy-R diffractometer with a HyPix-Arc 100 detector	6649 independent reflections
Radiation source: micro-focus sealed X-ray tube, Mova (Mo) X-ray Source	6045 reflections with I ≥ 2σ(I)
Mirror monochromator	Rint = 0.013
Detector resolution: 10.0000 pixels mm^-1	θmax = 28.3°, θmin = 2.2°
ω scans	h = −20→20
Absorption correction: gaussian (CrysAlis PRO; Rigaku OD, 2025)	k = −16→16
Tmin = 0.650, Tmax = 1.000	l = −17→20
77392 measured reflections

Refinement

Refinement on F^2	76 constraints
Least-squares matrix: full	Primary atom site location: dual
R[F^2 > 2σ(F^2)] = 0.033	H-atom parameters constrained
wR(F^2) = 0.099	w = 1/[σ^2(Fo^2) + (0.0561P)^2 + 0.8065P] where P = (Fo^2 + 2Fc^2)/3
S = 1.05	(Δ/σ)max = −0.001
6649 reflections	Δρmax = 0.90 e Å^−3
408 parameters	Δρmin = −0.70 e Å^−3
149 restraints

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Fe1	0.656677 (14)	0.328726 (16)	0.302373 (13)	0.03307 (7)
S2	0.47213 (3)	0.00363 (4)	0.17412 (4)	0.06003 (13)
S1	0.76275 (12)	0.34326 (12)	0.04157 (9)	0.0880 (2)
N4	0.74134 (8)	0.47053 (9)	0.38366 (8)	0.0340 (2)
N5	0.78720 (8)	0.25047 (9)	0.39081 (8)	0.0349 (2)
N6	0.56704 (8)	0.47568 (10)	0.25510 (8)	0.0364 (2)
N3	0.61008 (9)	0.33734 (11)	0.42160 (9)	0.0413 (3)
N1	0.70903 (11)	0.35263 (12)	0.19415 (10)	0.0482 (3)
N2	0.57778 (11)	0.19161 (13)	0.24624 (11)	0.0543 (4)
C19	0.61064 (10)	0.57377 (11)	0.27489 (9)	0.0357 (3)
C18	0.56407 (12)	0.67415 (13)	0.24785 (11)	0.0451 (3)
C13	0.85778 (10)	0.32132 (11)	0.42744 (10)	0.0360 (3)
C12	0.94459 (10)	0.28597 (14)	0.48507 (11)	0.0442 (3)
C7	0.64717 (10)	0.41821 (14)	0.48225 (9)	0.0409 (3)
C9	0.80142 (11)	0.14229 (12)	0.41068 (10)	0.0411 (3)
C8	0.72517 (11)	0.48571 (14)	0.47149 (10)	0.0454 (3)
C2	0.53379 (11)	0.11268 (13)	0.21663 (11)	0.0427 (3)
C11	0.95915 (12)	0.17353 (14)	0.50492 (12)	0.0493 (4)
C14	0.83867 (10)	0.44157 (12)	0.39989 (11)	0.0413 (3)
C10	0.88629 (12)	0.10021 (14)	0.46672 (11)	0.0489 (4)
C20	0.71367 (11)	0.56916 (12)	0.32363 (11)	0.0426 (3)
C15	0.47557 (11)	0.47471 (14)	0.20909 (11)	0.0460 (3)
C1	0.73144 (12)	0.35002 (14)	0.13030 (11)	0.0459 (4)
C17	0.46995 (13)	0.67229 (15)	0.19786 (13)	0.0525 (4)
C16	0.42450 (12)	0.57097 (16)	0.17859 (12)	0.0534 (4)
C6	0.61871 (14)	0.4380 (2)	0.55676 (12)	0.0629 (5)
C3	0.54300 (13)	0.27434 (19)	0.43311 (13)	0.0595 (5)
C24a	0.7806 (4)	0.2194 (5)	0.6340 (3)	0.0849 (17)	0.195 (6)
C4	0.51121 (15)	0.2892 (3)	0.50561 (16)	0.0795 (7)
C25a	0.8094 (2)	0.2794 (4)	0.7137 (3)	0.0851 (11)	0.195 (6)
C5	0.55004 (16)	0.3729 (3)	0.56859 (15)	0.0815 (7)
C21a	0.7212 (5)	0.1615 (7)	0.7750 (6)	0.139 (3)	0.195 (6)
C23a	0.7246 (4)	0.1292 (5)	0.6231 (5)	0.130 (2)	0.195 (6)
C26a	0.7792 (3)	0.2504 (5)	0.7827 (3)	0.1067 (15)	0.195 (6)
C22a	0.6950 (4)	0.1011 (5)	0.6944 (8)	0.162 (3)	0.195 (6)
F1	0.8020 (5)	0.2978 (7)	0.8556 (3)	0.278 (5)	0.685 (6)
H13	0.74372 (11)	0.08458 (12)	0.38154 (10)	0.0494 (4)*
H14	0.89554 (12)	0.01104 (14)	0.48048 (11)	0.0586 (4)*
H15	1.02681 (12)	0.14332 (14)	0.54984 (12)	0.0591 (5)*
H16	1.00059 (10)	0.34585 (14)	0.51435 (11)	0.0530 (4)*
H7	0.43962 (11)	0.39475 (14)	0.19496 (11)	0.0552 (4)*
H8	0.35002 (12)	0.56699 (16)	0.14020 (12)	0.0640 (5)*
H9	0.43203 (13)	0.74971 (15)	0.17391 (13)	0.0630 (5)*
H10	0.60119 (12)	0.75310 (13)	0.26580 (11)	0.0541 (4)*
H1	0.51220 (13)	0.20851 (19)	0.38310 (13)	0.0713 (6)*
H2	0.45663 (15)	0.2361 (3)	0.51300 (16)	0.0954 (8)*
H3	0.52661 (16)	0.3872 (3)	0.62674 (15)	0.0978 (9)*
H4	0.65054 (14)	0.5045 (2)	0.60561 (12)	0.0755 (6)*
H11	0.73654 (11)	0.64475 (12)	0.36556 (11)	0.0511 (4)*
H12	0.74829 (11)	0.56710 (12)	0.27223 (11)	0.0511 (4)*
H5	0.78944 (11)	0.46454 (14)	0.52844 (10)	0.0545 (4)*
H6	0.71080 (11)	0.57427 (14)	0.47856 (10)	0.0545 (4)*
H18	0.85423 (10)	0.45705 (12)	0.33666 (11)	0.0495 (4)*
H17	0.88435 (10)	0.49494 (12)	0.45483 (11)	0.0495 (4)*
F1a	0.7106 (8)	0.1506 (10)	0.8564 (8)	0.131 (6)	0.195 (6)
C22	0.7212 (5)	0.1615 (7)	0.7750 (6)	0.139 (3)	0.685 (6)
C23	0.6950 (4)	0.1011 (5)	0.6944 (8)	0.162 (3)	0.685 (6)
C24	0.7246 (4)	0.1292 (5)	0.6231 (5)	0.130 (2)	0.685 (6)
C25	0.7806 (4)	0.2194 (5)	0.6340 (3)	0.0849 (17)	0.685 (6)
C26	0.8094 (2)	0.2794 (4)	0.7137 (3)	0.0851 (11)	0.685 (6)
C21	0.7792 (3)	0.2504 (5)	0.7827 (3)	0.1067 (15)	0.685 (6)
F1b	0.6256 (9)	0.0089 (10)	0.6164 (9)	0.088 (3)	0.12
C21b	0.6903 (16)	0.0866 (18)	0.6501 (12)	0.083 (7)	0.12
C26b	0.6998 (16)	0.1110 (16)	0.7387 (12)	0.072 (6)	0.12
C25b	0.7569 (17)	0.1957 (15)	0.7830 (14)	0.059 (5)	0.12
C24b	0.8046 (17)	0.2546 (18)	0.7377 (15)	0.061 (6)	0.12
C23b	0.7953 (19)	0.229 (2)	0.6479 (17)	0.048 (5)	0.12
C22b	0.7347 (17)	0.1462 (19)	0.6036 (14)	0.055 (5)	0.12
H21a	0.8032 (4)	0.2444 (5)	0.5773 (3)	0.102 (2)*	0.195 (6)
H20a	0.7037 (4)	0.0805 (5)	0.5594 (5)	0.156 (3)*	0.195 (6)
H19a	0.6497 (4)	0.0291 (5)	0.6869 (8)	0.194 (4)*	0.195 (6)
H23a	0.8017 (3)	0.2991 (5)	0.8464 (3)	0.1280 (18)*	0.195 (6)
H22a	0.8562 (2)	0.3501 (4)	0.7216 (3)	0.1021 (14)*	0.195 (6)
H22	0.8032 (4)	0.2444 (5)	0.5773 (3)	0.102 (2)*	0.685 (6)
H23	0.8562 (2)	0.3501 (4)	0.7216 (3)	0.1021 (14)*	0.685 (6)
H19	0.6966 (5)	0.1394 (7)	0.8310 (6)	0.167 (4)*	0.685 (6)
H20	0.6497 (4)	0.0291 (5)	0.6869 (8)	0.194 (4)*	0.685 (6)
H21	0.7037 (4)	0.0805 (5)	0.5594 (5)	0.156 (3)*	0.685 (6)
H20b	0.8354 (19)	0.274 (2)	0.6128 (17)	0.057 (6)*	0.12
H19b	0.7223 (17)	0.1283 (19)	0.5310 (14)	0.066 (5)*	0.12
H23b	0.6618 (16)	0.0632 (16)	0.7742 (12)	0.086 (8)*	0.12
H22b	0.7648 (17)	0.2166 (15)	0.8541 (14)	0.071 (6)*	0.12
H21b	0.8503 (17)	0.3225 (18)	0.7732 (15)	0.073 (7)*	0.12

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Fe1	0.03809 (12)	0.02910 (11)	0.03000 (11)	−0.00355 (7)	0.00930 (8)	−0.00083 (7)
S2	0.0529 (2)	0.0464 (2)	0.0845 (3)	−0.01824 (19)	0.0285 (2)	−0.0171 (2)
S1	0.1355 (6)	0.0914 (4)	0.0576 (3)	0.0615 (4)	0.0595 (4)	0.0330 (3)
N4	0.0360 (6)	0.0280 (5)	0.0358 (6)	−0.0045 (4)	0.0098 (4)	0.0003 (4)
N5	0.0396 (6)	0.0292 (5)	0.0330 (5)	−0.0018 (5)	0.0092 (5)	0.0009 (4)
N6	0.0392 (6)	0.0323 (6)	0.0336 (5)	−0.0007 (5)	0.0076 (5)	−0.0009 (4)
N3	0.0411 (6)	0.0492 (7)	0.0346 (6)	−0.0060 (5)	0.0145 (5)	0.0023 (5)
N1	0.0640 (9)	0.0453 (7)	0.0412 (7)	0.0075 (6)	0.0257 (6)	0.0049 (6)
N2	0.0580 (9)	0.0433 (7)	0.0546 (8)	−0.0162 (6)	0.0106 (7)	−0.0123 (6)
C19	0.0419 (7)	0.0293 (6)	0.0341 (6)	0.0001 (5)	0.0109 (5)	0.0013 (5)
C18	0.0503 (9)	0.0357 (8)	0.0462 (8)	0.0057 (6)	0.0129 (7)	0.0048 (6)
C13	0.0358 (7)	0.0321 (7)	0.0380 (7)	−0.0005 (5)	0.0100 (5)	0.0009 (5)
C12	0.0369 (7)	0.0408 (8)	0.0493 (8)	0.0021 (6)	0.0081 (6)	−0.0017 (6)
C7	0.0403 (7)	0.0512 (8)	0.0301 (6)	0.0049 (6)	0.0110 (5)	0.0004 (6)
C9	0.0519 (8)	0.0297 (6)	0.0377 (7)	−0.0007 (6)	0.0105 (6)	−0.0005 (5)
C8	0.0509 (9)	0.0451 (8)	0.0375 (7)	−0.0060 (7)	0.0119 (6)	−0.0084 (6)
C2	0.0427 (7)	0.0375 (8)	0.0474 (8)	−0.0080 (6)	0.0152 (6)	−0.0080 (6)
C11	0.0466 (9)	0.0439 (9)	0.0501 (9)	0.0114 (7)	0.0077 (7)	0.0027 (7)
C14	0.0350 (7)	0.0330 (7)	0.0528 (8)	−0.0047 (5)	0.0114 (6)	0.0037 (6)
C10	0.0596 (10)	0.0353 (8)	0.0458 (8)	0.0088 (7)	0.0110 (7)	0.0019 (6)
C20	0.0422 (7)	0.0297 (7)	0.0513 (8)	−0.0043 (6)	0.0107 (6)	0.0062 (6)
C15	0.0413 (8)	0.0450 (8)	0.0436 (8)	−0.0023 (6)	0.0046 (6)	−0.0032 (6)
C1	0.0613 (9)	0.0430 (8)	0.0362 (7)	0.0177 (7)	0.0205 (7)	0.0089 (6)
C17	0.0507 (9)	0.0480 (9)	0.0539 (9)	0.0132 (7)	0.0121 (8)	0.0085 (7)
C16	0.0422 (8)	0.0575 (10)	0.0504 (9)	0.0074 (7)	0.0035 (7)	0.0019 (8)
C6	0.0596 (10)	0.0947 (15)	0.0385 (8)	0.0057 (10)	0.0224 (8)	−0.0073 (9)
C3	0.0512 (9)	0.0783 (13)	0.0516 (9)	−0.0182 (9)	0.0214 (8)	0.0075 (9)
C24a	0.084 (3)	0.102 (4)	0.080 (2)	0.036 (2)	0.042 (2)	0.031 (2)
C4	0.0579 (11)	0.126 (2)	0.0644 (12)	−0.0155 (13)	0.0339 (10)	0.0179 (14)
C25a	0.0557 (15)	0.094 (3)	0.113 (3)	0.0154 (15)	0.0382 (18)	0.037 (3)
C5	0.0646 (12)	0.141 (2)	0.0513 (11)	−0.0008 (14)	0.0355 (10)	0.0035 (13)
C21a	0.120 (4)	0.148 (6)	0.198 (7)	0.062 (4)	0.116 (5)	0.117 (5)
C23a	0.088 (3)	0.095 (3)	0.201 (6)	0.026 (2)	0.044 (3)	0.045 (4)
C26a	0.099 (3)	0.154 (5)	0.072 (2)	0.061 (3)	0.036 (2)	0.034 (3)
C22a	0.098 (4)	0.084 (4)	0.315 (11)	0.017 (3)	0.088 (6)	0.067 (5)
F1	0.261 (7)	0.449 (12)	0.117 (3)	0.181 (8)	0.057 (4)	−0.013 (5)
F1a	0.137 (9)	0.156 (11)	0.123 (9)	0.024 (7)	0.075 (7)	0.067 (7)
C22	0.120 (4)	0.148 (6)	0.198 (7)	0.062 (4)	0.116 (5)	0.117 (5)
C23	0.098 (4)	0.084 (4)	0.315 (11)	0.017 (3)	0.088 (6)	0.067 (5)
C24	0.088 (3)	0.095 (3)	0.201 (6)	0.026 (2)	0.044 (3)	0.045 (4)
C25	0.084 (3)	0.102 (4)	0.080 (2)	0.036 (2)	0.042 (2)	0.031 (2)
C26	0.0557 (15)	0.094 (3)	0.113 (3)	0.0154 (15)	0.0382 (18)	0.037 (3)
C21	0.099 (3)	0.154 (5)	0.072 (2)	0.061 (3)	0.036 (2)	0.034 (3)
F1b	0.104 (7)	0.068 (6)	0.103 (7)	−0.021 (5)	0.050 (5)	−0.009 (5)
C21b	0.113 (13)	0.086 (11)	0.070 (7)	−0.034 (6)	0.056 (5)	−0.009 (5)
C26b	0.106 (13)	0.053 (10)	0.076 (7)	−0.035 (7)	0.055 (5)	−0.006 (4)
C25b	0.092 (11)	0.037 (7)	0.064 (7)	−0.019 (6)	0.046 (5)	0.002 (4)
C24b	0.074 (10)	0.060 (9)	0.058 (8)	−0.009 (5)	0.034 (5)	0.018 (5)
C23b	0.047 (8)	0.048 (9)	0.053 (8)	0.011 (5)	0.024 (5)	0.024 (4)
C22b	0.059 (8)	0.052 (8)	0.061 (7)	0.003 (5)	0.030 (4)	0.013 (4)

Geometric parameters (Å, º)

Fe1—N4	2.2464 (11)	C16—H8	1.0930
Fe1—N5	2.2085 (12)	C6—C5	1.377 (3)
Fe1—N6	2.2044 (12)	C6—H4	1.0930
Fe1—N3	2.2020 (13)	C3—C4	1.383 (3)
Fe1—N1	2.1154 (14)	C3—H1	1.0930
Fe1—N2	2.0527 (14)	C24a—C25a	1.363 (6)
S2—C2	1.6181 (16)	C24a—C23a	1.359 (7)
S1—C1	1.607 (2)	C24a—H21a	1.0930
N4—C8	1.4756 (19)	C4—C5	1.384 (4)
N4—C14	1.4716 (18)	C4—H2	1.0930
N4—C20	1.4750 (18)	C25a—C26a	1.350 (5)
N5—C13	1.3409 (18)	C25a—H22a	1.0930
N5—C9	1.3374 (18)	C5—H3	1.0930
N6—C19	1.3389 (18)	C21a—C26a	1.371 (8)
N6—C15	1.3380 (19)	C21a—C22a	1.377 (9)
N3—C7	1.334 (2)	C21a—F1a	1.332 (11)
N3—C3	1.342 (2)	C23a—C22a	1.374 (9)
N1—C1	1.155 (2)	C23a—H20a	1.0930
N2—C2	1.163 (2)	C26a—H23a	1.0930
C19—C18	1.392 (2)	C22a—H19a	1.0930
C19—C20	1.501 (2)	F1—C21	1.201 (7)
C18—C17	1.384 (2)	C22—C23	1.377 (9)
C18—H10	1.0930	C22—C21	1.371 (8)
C13—C12	1.389 (2)	C22—H19	1.0930
C13—C14	1.5076 (19)	C23—C24	1.374 (9)
C12—C11	1.388 (2)	C23—H20	1.0930
C12—H16	1.0930	C24—C25	1.359 (7)
C7—C8	1.506 (2)	C24—H21	1.0930
C7—C6	1.389 (2)	C25—C26	1.363 (6)
C9—C10	1.387 (2)	C25—H22	1.0930
C9—H13	1.0930	C26—C21	1.350 (5)
C8—H5	1.1010	C26—H23	1.0930
C8—H6	1.1010	F1b—C21b	1.332 (15)
C11—C10	1.387 (2)	C21b—C26b	1.360 (13)
C11—H15	1.0930	C21b—C22b	1.356 (13)
C14—H18	1.1010	C26b—C25b	1.364 (13)
C14—H17	1.1010	C26b—H23b	1.0930
C10—H14	1.0930	C25b—C24b	1.374 (13)
C20—H11	1.1010	C25b—H22b	1.0930
C20—H12	1.1010	C24b—C23b	1.382 (14)
C15—C16	1.387 (2)	C24b—H21b	1.0930
C15—H7	1.0930	C23b—C22b	1.373 (13)
C17—C16	1.385 (3)	C23b—H20b	1.0930
C17—H9	1.0930	C22b—H19b	1.0930
N5—Fe1—N4	75.63 (4)	H7—C15—N6	118.65 (9)
N6—Fe1—N4	75.57 (4)	H7—C15—C16	118.65 (10)
N6—Fe1—N5	151.19 (4)	N1—C1—S1	178.66 (16)
N3—Fe1—N4	77.88 (5)	C16—C17—C18	119.10 (15)
N3—Fe1—N5	89.58 (5)	H9—C17—C18	120.45 (10)
N3—Fe1—N6	83.76 (5)	H9—C17—C16	120.45 (10)
N1—Fe1—N4	91.90 (5)	C17—C16—C15	118.53 (15)
N1—Fe1—N5	91.90 (5)	H8—C16—C15	120.73 (10)
N1—Fe1—N6	89.73 (5)	H8—C16—C17	120.73 (10)
N1—Fe1—N3	168.98 (5)	C5—C6—C7	119.5 (2)
N2—Fe1—N4	171.52 (6)	H4—C6—C7	120.27 (12)
N2—Fe1—N5	101.30 (5)	H4—C6—C5	120.27 (13)
N2—Fe1—N6	107.12 (6)	C4—C3—N3	122.7 (2)
N2—Fe1—N3	94.29 (6)	H1—C3—N3	118.64 (11)
N2—Fe1—N1	96.12 (6)	H1—C3—C4	118.64 (14)
C8—N4—Fe1	111.00 (9)	C23a—C24a—C25a	121.9 (5)
C14—N4—Fe1	105.86 (8)	H21a—C24a—C25a	119.1 (3)
C14—N4—C8	111.13 (11)	H21a—C24a—C23a	119.1 (4)
C20—N4—Fe1	105.92 (8)	C5—C4—C3	118.5 (2)
C20—N4—C8	112.07 (12)	H2—C4—C3	120.74 (14)
C20—N4—C14	110.57 (11)	H2—C4—C5	120.74 (12)
C13—N5—Fe1	114.76 (9)	C26a—C25a—C24a	119.0 (5)
C9—N5—Fe1	126.71 (10)	H22a—C25a—C24a	120.5 (3)
C9—N5—C13	118.53 (13)	H22a—C25a—C26a	120.5 (4)
C19—N6—Fe1	115.14 (9)	C4—C5—C6	118.86 (19)
C15—N6—Fe1	126.18 (10)	H3—C5—C6	120.57 (13)
C15—N6—C19	118.68 (13)	H3—C5—C4	120.57 (12)
C7—N3—Fe1	116.05 (10)	C22a—C21a—C26a	117.8 (5)
C3—N3—Fe1	125.09 (12)	F1a—C21a—C26a	106.6 (10)
C3—N3—C7	118.62 (15)	F1a—C21a—C22a	135.3 (10)
C1—N1—Fe1	169.45 (15)	C22a—C23a—C24a	118.0 (6)
C2—N2—Fe1	178.27 (15)	H20a—C23a—C24a	121.0 (4)
C18—C19—N6	122.08 (13)	H20a—C23a—C22a	121.0 (4)
C20—C19—N6	116.10 (12)	C21a—C26a—C25a	121.7 (5)
C20—C19—C18	121.75 (13)	H23a—C26a—C25a	119.1 (4)
C17—C18—C19	118.87 (15)	H23a—C26a—C21a	119.1 (4)
H10—C18—C19	120.57 (9)	C23a—C22a—C21a	121.5 (6)
H10—C18—C17	120.57 (10)	H19a—C22a—C21a	119.2 (4)
C12—C13—N5	122.20 (13)	H19a—C22a—C23a	119.2 (4)
C14—C13—N5	116.15 (12)	C21—C22—C23	117.8 (5)
C14—C13—C12	121.62 (13)	H19—C22—C23	121.1 (4)
C11—C12—C13	119.03 (15)	H19—C22—C21	121.1 (4)
H16—C12—C13	120.48 (9)	C24—C23—C22	121.5 (6)
H16—C12—C11	120.48 (10)	H20—C23—C22	119.2 (4)
C8—C7—N3	118.54 (13)	H20—C23—C24	119.2 (4)
C6—C7—N3	121.81 (16)	C25—C24—C23	118.0 (6)
C6—C7—C8	119.59 (16)	H21—C24—C23	121.0 (4)
C10—C9—N5	122.80 (15)	H21—C24—C25	121.0 (4)
H13—C9—N5	118.60 (9)	C26—C25—C24	121.9 (5)
H13—C9—C10	118.60 (9)	H22—C25—C24	119.1 (4)
C7—C8—N4	115.59 (12)	H22—C25—C26	119.1 (3)
H5—C8—N4	108.38 (8)	C21—C26—C25	119.0 (5)
H5—C8—C7	108.38 (8)	H23—C26—C25	120.5 (3)
H6—C8—N4	108.38 (8)	H23—C26—C21	120.5 (4)
H6—C8—C7	108.38 (9)	C22—C21—F1	114.8 (7)
H6—C8—H5	107.4	C26—C21—F1	123.5 (8)
N2—C2—S2	179.25 (16)	C26—C21—C22	121.7 (5)
C10—C11—C12	118.77 (15)	C26b—C21b—F1b	110.4 (14)
H15—C11—C12	120.62 (10)	C22b—C21b—F1b	127.6 (15)
H15—C11—C10	120.62 (9)	C22b—C21b—C26b	121.5 (15)
C13—C14—N4	111.22 (11)	C25b—C26b—C21b	119.5 (16)
H18—C14—N4	109.39 (8)	H23b—C26b—C21b	120.3 (10)
H18—C14—C13	109.39 (8)	H23b—C26b—C25b	120.3 (10)
H17—C14—N4	109.39 (8)	C24b—C25b—C26b	119.6 (15)
H17—C14—C13	109.39 (8)	H22b—C25b—C26b	120.2 (10)
H17—C14—H18	108.0	H22b—C25b—C24b	120.2 (10)
C11—C10—C9	118.67 (15)	C23b—C24b—C25b	120.8 (15)
H14—C10—C9	120.67 (9)	H21b—C24b—C25b	119.6 (10)
H14—C10—C11	120.67 (9)	H21b—C24b—C23b	119.6 (10)
C19—C20—N4	111.64 (11)	C22b—C23b—C24b	118.5 (16)
H11—C20—N4	109.29 (8)	H20b—C23b—C24b	120.8 (10)
H11—C20—C19	109.29 (8)	H20b—C23b—C22b	120.8 (11)
H12—C20—N4	109.29 (8)	C23b—C22b—C21b	120.0 (16)
H12—C20—C19	109.29 (9)	H19b—C22b—C21b	120.0 (10)
H12—C20—H11	108.0	H19b—C22b—C23b	120.0 (11)
C16—C15—N6	122.70 (15)
Fe1—N4—C8—C7	−9.03 (10)	C7—N3—C3—C4	−0.5 (2)
Fe1—N4—C14—C13	−43.43 (9)	C7—C8—N4—C14	−126.55 (13)
Fe1—N4—C20—C19	42.45 (9)	C7—C8—N4—C20	109.18 (14)
Fe1—N5—C13—C12	179.67 (10)	C7—C6—C5—C4	0.1 (2)
Fe1—N5—C13—C14	−2.40 (11)	C9—N5—C13—C14	177.88 (14)
Fe1—N5—C9—C10	179.59 (13)	C8—C7—N3—C3	177.49 (16)
Fe1—N6—C19—C18	178.50 (10)	C8—C7—C6—C5	−177.3 (2)
Fe1—N6—C19—C20	1.62 (11)	C11—C12—C13—C14	−177.30 (15)
Fe1—N6—C15—C16	−177.47 (13)	C20—C19—N6—C15	−177.92 (13)
Fe1—N3—C7—C8	−7.87 (12)	C20—C19—C18—C17	175.82 (16)
Fe1—N3—C7—C6	175.15 (12)	C6—C7—N3—C3	0.5 (2)
Fe1—N3—C3—C4	−174.61 (18)	C6—C5—C4—C3	−0.1 (3)
N4—C8—C7—N3	11.60 (16)	C24a—C25a—C26a—C21a	0.6 (5)
N4—C8—C7—C6	−171.35 (15)	C24a—C23a—C22a—C21a	−0.3 (5)
N4—C14—C13—N5	32.25 (14)	C25a—C24a—C23a—C22a	1.7 (6)
N4—C14—C13—C12	−149.80 (12)	C25a—C26a—C21a—C22a	0.7 (4)
N4—C20—C19—N6	−31.04 (15)	C25a—C26a—C21a—F1a	175.4 (6)
N4—C20—C19—C18	152.07 (13)	C23a—C24a—C25a—C26a	−1.9 (5)
N5—C13—C12—C11	0.52 (18)	C23a—C22a—C21a—C26a	−0.9 (6)
N5—C9—C10—C11	1.01 (19)	C23a—C22a—C21a—F1a	−173.6 (8)
N6—C19—C18—C17	−0.89 (17)	F1—C21—C22—C23	−177.8 (5)
N6—C15—C16—C17	−1.0 (2)	F1—C21—C26—C25	179.0 (5)
N3—C7—C6—C5	−0.3 (2)	C22—C23—C24—C25	−0.3 (6)
N3—C3—C4—C5	0.3 (3)	C22—C21—C26—C25	0.6 (5)
C19—N6—C15—C16	2.02 (16)	C23—C22—C21—C26	0.7 (5)
C19—C18—C17—C16	1.87 (19)	C23—C24—C25—C26	1.7 (6)
C19—C20—N4—C8	−78.73 (14)	C24—C23—C22—C21	−0.9 (6)
C19—C20—N4—C14	156.69 (13)	C24—C25—C26—C21	−1.9 (5)
C18—C19—N6—C15	−1.04 (18)	F1b—C21b—C26b—C25b	−174.3 (13)
C18—C17—C16—C15	−1.0 (2)	F1b—C21b—C22b—C23b	175 (2)
C13—N5—C9—C10	−0.72 (16)	C21b—C26b—C25b—C24b	−0 (2)
C13—C12—C11—C10	−0.22 (18)	C21b—C22b—C23b—C24b	−4 (3)
C13—C14—N4—C8	77.17 (14)	C26b—C21b—C22b—C23b	4 (2)
C13—C14—N4—C20	−157.71 (12)	C26b—C25b—C24b—C23b	−0 (3)
C12—C13—N5—C9	−0.05 (18)	C25b—C26b—C21b—C22b	−2 (3)
C12—C11—C10—C9	−0.5 (2)	C25b—C24b—C23b—C22b	2 (3)

Bis(thiocyanato-κN)[tris(pyridin-2-ylmethyl)amine-κ⁴N,N',N'',N''']iron(II) fluorobenzene monosolvate (f_270K)

Crystal data

[Fe(NCS)2(C18H18N4)]·C6H5F	F(000) = 1155.072
Mr = 558.49	Dx = 1.367 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
a = 15.4857 (3) Å	Cell parameters from 45168 reflections
b = 12.0619 (2) Å	θ = 2.1–32.3°
c = 15.4996 (4) Å	µ = 0.74 mm^−1
β = 110.400 (2)°	T = 270 K
V = 2713.55 (10) Å^3	Block, yellow
Z = 4	0.33 × 0.22 × 0.16 mm

Data collection

Rigaku XtaLAB Synergy-R diffractometer with a HyPix-Arc 100 detector	6740 independent reflections
Radiation source: micro-focus sealed X-ray tube, Mova (Mo) X-ray Source	5967 reflections with I ≥ 2σ(I)
Mirror monochromator	Rint = 0.014
Detector resolution: 10.0000 pixels mm^-1	θmax = 28.3°, θmin = 2.2°
ω scans	h = −20→17
Absorption correction: gaussian (CrysAlis PRO; Rigaku OD, 2025)	k = −16→16
Tmin = 0.518, Tmax = 1.000	l = −20→20
78108 measured reflections

Refinement

Refinement on F^2	76 constraints
Least-squares matrix: full	Primary atom site location: dual
R[F^2 > 2σ(F^2)] = 0.037	H-atom parameters constrained
wR(F^2) = 0.113	w = 1/[σ^2(Fo^2) + (0.0675P)^2 + 0.655P] where P = (Fo^2 + 2Fc^2)/3
S = 1.04	(Δ/σ)max = 0.001
6740 reflections	Δρmax = 0.91 e Å^−3
408 parameters	Δρmin = −0.72 e Å^−3
149 restraints

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Fe1	0.697609 (14)	0.672269 (17)	0.342341 (15)	0.04006 (8)
S2	0.82588 (5)	0.99494 (5)	0.52708 (4)	0.07203 (16)
S1	0.95960 (10)	0.65816 (14)	0.24039 (14)	0.1064 (3)
N4	0.61633 (8)	0.53065 (10)	0.25798 (9)	0.0411 (3)
N5	0.60943 (8)	0.74996 (10)	0.21213 (9)	0.0423 (3)
N6	0.74474 (9)	0.52540 (11)	0.43166 (9)	0.0443 (3)
N3	0.57822 (10)	0.66349 (12)	0.38842 (10)	0.0497 (3)
N1	0.80624 (11)	0.64887 (13)	0.29091 (12)	0.0580 (4)
N2	0.75352 (12)	0.80884 (14)	0.42114 (12)	0.0647 (4)
C19	0.72423 (10)	0.42756 (13)	0.38836 (11)	0.0435 (3)
C18	0.75038 (13)	0.32751 (14)	0.43456 (14)	0.0548 (4)
H00B	0.73211 (13)	0.24951 (14)	0.39811 (14)	0.0658 (5)*
C13	0.57330 (11)	0.67925 (12)	0.14219 (11)	0.0438 (3)
C7	0.51797 (10)	0.58257 (15)	0.35154 (11)	0.0498 (4)
C12	0.51624 (12)	0.71455 (16)	0.05578 (12)	0.0535 (4)
H00E	0.48773 (12)	0.65539 (16)	0.00057 (12)	0.0643 (5)*
C2	0.78308 (12)	0.88673 (14)	0.46535 (12)	0.0511 (4)
C9	0.58960 (11)	0.85780 (14)	0.19797 (13)	0.0494 (4)
H00G	0.61808 (11)	0.91491 (14)	0.25475 (13)	0.0593 (4)*
C11	0.49631 (14)	0.82635 (16)	0.04121 (14)	0.0604 (5)
H00H	0.45204 (14)	0.85603 (16)	−0.02550 (14)	0.0724 (6)*
C20	0.67589 (13)	0.43211 (13)	0.28589 (12)	0.0517 (4)
H00a	0.63415 (13)	0.35759 (13)	0.26331 (12)	0.0620 (5)*
H00c	0.72703 (13)	0.43364 (13)	0.25213 (12)	0.0620 (5)*
C8	0.52847 (12)	0.51661 (16)	0.27339 (13)	0.0549 (4)
H00d	0.47262 (12)	0.53937 (16)	0.21028 (13)	0.0659 (5)*
H00f	0.52019 (12)	0.42897 (16)	0.28610 (13)	0.0659 (5)*
C1	0.87046 (12)	0.65155 (15)	0.26986 (14)	0.0552 (4)
C14	0.60086 (13)	0.55945 (13)	0.16155 (11)	0.0501 (4)
H00i	0.66378 (13)	0.54420 (13)	0.14684 (11)	0.0601 (4)*
H00j	0.54676 (13)	0.50660 (13)	0.11632 (11)	0.0601 (4)*
C10	0.53392 (13)	0.89949 (15)	0.11330 (14)	0.0588 (4)
H00M	0.52023 (13)	0.98755 (15)	0.10393 (14)	0.0706 (5)*
C15	0.79053 (12)	0.52595 (16)	0.52232 (12)	0.0554 (4)
H00N	0.80513 (12)	0.60492 (16)	0.55770 (12)	0.0665 (5)*
C17	0.80032 (15)	0.32941 (17)	0.52824 (15)	0.0646 (5)
H00O	0.82343 (15)	0.25286 (17)	0.56570 (15)	0.0775 (6)*
C16	0.82018 (13)	0.43009 (19)	0.57308 (13)	0.0652 (5)
H00P	0.85813 (13)	0.43401 (19)	0.64638 (13)	0.0782 (6)*
C6	0.44402 (14)	0.5622 (2)	0.38018 (16)	0.0760 (6)
H00Q	0.39578 (14)	0.4963 (2)	0.34871 (16)	0.0912 (8)*
C3	0.56676 (15)	0.7255 (2)	0.45527 (14)	0.0713 (6)
H00R	0.61591 (15)	0.7909 (2)	0.48556 (14)	0.0855 (7)*
C4	0.49483 (19)	0.7094 (3)	0.48716 (18)	0.0945 (9)
H00T	0.48764 (19)	0.7612 (3)	0.54131 (18)	0.1134 (10)*
C5	0.43231 (18)	0.6260 (3)	0.44866 (19)	0.0977 (9)
H00V	0.37507 (18)	0.6110 (3)	0.47202 (19)	0.1172 (11)*
C25	0.3641 (4)	0.7822 (6)	0.2186 (5)	0.118 (2)	0.703 (8)
C26	0.2857 (5)	0.7213 (4)	0.1902 (3)	0.1085 (17)	0.703 (8)
C21a	0.2251 (7)	0.8381 (9)	0.2795 (6)	0.165 (4)	0.177 (8)
C21	0.2172 (4)	0.7494 (6)	0.2207 (4)	0.1287 (19)	0.703 (8)
C24	0.3752 (6)	0.8714 (6)	0.2745 (5)	0.163 (3)	0.703 (8)
F1	0.1464 (5)	0.7059 (12)	0.2000 (7)	0.379 (9)	0.703 (8)
C23	0.3050 (9)	0.8983 (6)	0.3046 (5)	0.198 (5)	0.703 (8)
C26a	0.2172 (4)	0.7494 (6)	0.2207 (4)	0.1287 (19)	0.177 (8)
C22	0.2251 (7)	0.8381 (9)	0.2795 (6)	0.165 (4)	0.703 (8)
C22a	0.3050 (9)	0.8983 (6)	0.3046 (5)	0.198 (5)	0.177 (8)
C23a	0.3752 (6)	0.8714 (6)	0.2745 (5)	0.163 (3)	0.177 (8)
C24a	0.3641 (4)	0.7822 (6)	0.2186 (5)	0.118 (2)	0.177 (8)
C25a	0.2857 (5)	0.7213 (4)	0.1902 (3)	0.1085 (17)	0.177 (8)
F1a	0.1450 (8)	0.8486 (12)	0.2911 (9)	0.136 (7)	0.177 (8)
F1b	0.3876 (11)	0.9896 (11)	0.3750 (11)	0.114 (4)	0.12
C21b	0.3511 (14)	0.912 (2)	0.3116 (18)	0.124 (9)	0.12
C26b	0.2621 (14)	0.8880 (19)	0.3024 (19)	0.110 (9)	0.12
C25b	0.2162 (14)	0.8041 (17)	0.2448 (18)	0.074 (5)	0.12
C24b	0.2617 (13)	0.7457 (17)	0.1966 (16)	0.064 (5)	0.12
C23b	0.3519 (13)	0.7719 (16)	0.2069 (13)	0.044 (4)	0.12
C22b	0.3974 (14)	0.8533 (17)	0.2666 (15)	0.073 (6)	0.12
H12	0.4691 (14)	0.8706 (17)	0.2781 (15)	0.088 (7)*	0.12
H11	0.3864 (13)	0.7276 (16)	0.1673 (13)	0.052 (4)*	0.12
H10	0.2266 (13)	0.6792 (17)	0.1508 (16)	0.076 (6)*	0.12
H9	0.1458 (14)	0.7840 (17)	0.2372 (18)	0.089 (6)*	0.12
H8	0.2277 (14)	0.9349 (19)	0.3405 (19)	0.132 (10)*	0.12
H6	0.3126 (9)	0.9692 (6)	0.3495 (5)	0.238 (6)*	0.703 (8)
H4a	0.1702 (7)	0.8590 (9)	0.3048 (6)	0.198 (5)*	0.703 (8)
H2	0.2783 (5)	0.6517 (4)	0.1440 (3)	0.130 (2)*	0.703 (8)
H1	0.4201 (4)	0.7585 (6)	0.1958 (5)	0.141 (3)*	0.703 (8)
H5	0.4379 (6)	0.9199 (6)	0.2946 (5)	0.196 (4)*	0.703 (8)
H3a	0.3126 (9)	0.9692 (6)	0.3495 (5)	0.238 (6)*	0.177 (8)
H6a	0.4379 (6)	0.9199 (6)	0.2946 (5)	0.196 (4)*	0.177 (8)
H5a	0.4201 (4)	0.7585 (6)	0.1958 (5)	0.141 (3)*	0.177 (8)
H1a	0.2783 (5)	0.6517 (4)	0.1440 (3)	0.130 (2)*	0.177 (8)
H2a	0.1542 (4)	0.7012 (6)	0.1986 (4)	0.154 (2)*	0.177 (8)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Fe1	0.03617 (13)	0.03473 (13)	0.04657 (14)	−0.00162 (7)	0.01099 (9)	−0.00459 (8)
S2	0.1007 (4)	0.0553 (3)	0.0644 (3)	−0.0213 (3)	0.0343 (3)	−0.0224 (2)
S1	0.0682 (4)	0.1090 (5)	0.1661 (8)	0.0379 (4)	0.0711 (5)	0.0727 (5)
N4	0.0428 (6)	0.0330 (6)	0.0438 (6)	0.0006 (5)	0.0107 (5)	−0.0049 (5)
N5	0.0399 (6)	0.0355 (6)	0.0482 (7)	0.0009 (5)	0.0110 (5)	−0.0020 (5)
N6	0.0404 (6)	0.0391 (6)	0.0483 (7)	−0.0016 (5)	0.0091 (5)	−0.0003 (5)
N3	0.0419 (7)	0.0589 (9)	0.0499 (7)	0.0030 (6)	0.0179 (6)	−0.0066 (6)
N1	0.0485 (8)	0.0541 (8)	0.0783 (10)	0.0049 (6)	0.0307 (7)	0.0095 (7)
N2	0.0654 (10)	0.0509 (9)	0.0691 (10)	−0.0156 (7)	0.0126 (8)	−0.0201 (7)
C19	0.0413 (7)	0.0361 (7)	0.0505 (8)	0.0016 (6)	0.0128 (6)	0.0007 (6)
C18	0.0565 (10)	0.0431 (9)	0.0610 (10)	0.0057 (7)	0.0156 (8)	0.0082 (7)
C13	0.0464 (8)	0.0386 (7)	0.0440 (8)	0.0008 (6)	0.0126 (6)	−0.0004 (6)
C7	0.0372 (7)	0.0612 (10)	0.0494 (8)	0.0009 (7)	0.0132 (6)	0.0057 (7)
C12	0.0591 (9)	0.0500 (9)	0.0454 (8)	−0.0014 (8)	0.0104 (7)	0.0029 (7)
C2	0.0569 (9)	0.0451 (9)	0.0506 (8)	−0.0096 (7)	0.0179 (7)	−0.0095 (7)
C9	0.0450 (8)	0.0360 (7)	0.0628 (10)	0.0000 (6)	0.0131 (7)	0.0001 (7)
C11	0.0614 (11)	0.0541 (11)	0.0565 (10)	0.0035 (8)	0.0091 (8)	0.0145 (8)
C20	0.0621 (10)	0.0349 (7)	0.0517 (9)	0.0085 (7)	0.0119 (7)	−0.0043 (6)
C8	0.0459 (8)	0.0530 (10)	0.0622 (10)	−0.0106 (7)	0.0142 (7)	−0.0069 (8)
C1	0.0426 (8)	0.0508 (9)	0.0747 (11)	0.0100 (7)	0.0238 (8)	0.0204 (8)
C14	0.0634 (10)	0.0390 (8)	0.0431 (8)	0.0042 (7)	0.0125 (7)	−0.0060 (6)
C10	0.0569 (9)	0.0416 (9)	0.0710 (11)	0.0021 (7)	0.0135 (8)	0.0103 (8)
C15	0.0514 (9)	0.0554 (10)	0.0493 (9)	−0.0040 (7)	0.0046 (7)	−0.0022 (7)
C17	0.0657 (11)	0.0590 (12)	0.0638 (11)	0.0101 (9)	0.0160 (9)	0.0176 (9)
C16	0.0603 (10)	0.0709 (13)	0.0520 (10)	0.0027 (9)	0.0040 (8)	0.0106 (9)
C6	0.0489 (10)	0.1107 (19)	0.0733 (13)	−0.0097 (11)	0.0274 (9)	0.0069 (12)
C3	0.0622 (11)	0.0921 (16)	0.0637 (11)	0.0080 (11)	0.0271 (9)	−0.0218 (11)
C4	0.0793 (15)	0.145 (3)	0.0714 (14)	0.0205 (17)	0.0422 (13)	−0.0165 (16)
C5	0.0631 (13)	0.165 (3)	0.0800 (15)	0.0008 (17)	0.0436 (12)	−0.0024 (18)
C25	0.111 (4)	0.133 (5)	0.116 (4)	0.035 (3)	0.049 (3)	0.051 (4)
C26	0.146 (5)	0.120 (3)	0.0705 (19)	0.059 (4)	0.052 (3)	0.020 (2)
C21a	0.240 (9)	0.177 (7)	0.131 (5)	0.141 (7)	0.131 (6)	0.070 (5)
C21	0.095 (3)	0.174 (6)	0.118 (4)	0.039 (3)	0.038 (3)	0.065 (4)
C24	0.252 (9)	0.120 (5)	0.114 (4)	0.066 (5)	0.058 (5)	0.033 (3)
F1	0.175 (6)	0.59 (2)	0.366 (12)	−0.004 (8)	0.093 (7)	0.239 (14)
C23	0.378 (15)	0.099 (4)	0.121 (5)	0.084 (7)	0.092 (8)	0.023 (3)
C26a	0.095 (3)	0.174 (6)	0.118 (4)	0.039 (3)	0.038 (3)	0.065 (4)
C22	0.240 (9)	0.177 (7)	0.131 (5)	0.141 (7)	0.131 (6)	0.070 (5)
C22a	0.378 (15)	0.099 (4)	0.121 (5)	0.084 (7)	0.092 (8)	0.023 (3)
C23a	0.252 (9)	0.120 (5)	0.114 (4)	0.066 (5)	0.058 (5)	0.033 (3)
C24a	0.111 (4)	0.133 (5)	0.116 (4)	0.035 (3)	0.049 (3)	0.051 (4)
C25a	0.146 (5)	0.120 (3)	0.0705 (19)	0.059 (4)	0.052 (3)	0.020 (2)
F1a	0.120 (10)	0.178 (13)	0.128 (10)	0.067 (8)	0.064 (8)	0.011 (8)
F1b	0.138 (10)	0.081 (7)	0.146 (10)	−0.005 (6)	0.078 (7)	−0.025 (6)
C21b	0.112 (9)	0.123 (13)	0.176 (15)	−0.016 (6)	0.100 (6)	−0.062 (8)
C26b	0.114 (9)	0.085 (13)	0.169 (16)	−0.011 (6)	0.097 (6)	−0.058 (8)
C25b	0.085 (7)	0.049 (8)	0.126 (13)	0.009 (5)	0.084 (6)	−0.021 (6)
C24b	0.060 (8)	0.072 (9)	0.082 (10)	0.030 (5)	0.052 (5)	−0.004 (6)
C23b	0.049 (7)	0.055 (8)	0.046 (7)	0.038 (5)	0.040 (5)	0.020 (5)
C22b	0.082 (8)	0.071 (10)	0.080 (10)	0.017 (5)	0.047 (5)	0.000 (6)

Geometric parameters (Å, º)

Fe1—N4	2.2504 (12)	C16—H00P	1.0830
Fe1—N5	2.2123 (13)	C6—H00Q	1.0830
Fe1—N6	2.2098 (13)	C6—C5	1.373 (4)
Fe1—N3	2.2046 (14)	C3—H00R	1.0830
Fe1—N1	2.1165 (16)	C3—C4	1.381 (3)
Fe1—N2	2.0537 (15)	C4—H00T	1.0830
S2—C2	1.6175 (17)	C4—C5	1.380 (5)
S1—C1	1.600 (2)	C5—H00V	1.0830
N4—C20	1.4739 (19)	C25—C26	1.354 (7)
N4—C8	1.471 (2)	C25—C24	1.354 (8)
N4—C14	1.471 (2)	C25—H1	1.0830
N5—C13	1.339 (2)	C26—C21	1.347 (6)
N5—C9	1.337 (2)	C26—H2	1.0830
N6—C19	1.340 (2)	C21a—C26a	1.383 (10)
N6—C15	1.335 (2)	C21a—C22a	1.370 (11)
N3—C7	1.333 (2)	C21a—F1a	1.320 (14)
N3—C3	1.339 (2)	C21—F1	1.155 (9)
N1—C1	1.150 (2)	C21—C22	1.383 (10)
N2—C2	1.159 (2)	C24—C23	1.363 (11)
C19—C18	1.390 (2)	C24—H5	1.0830
C19—C20	1.502 (2)	C23—C22	1.370 (11)
C18—H00B	1.0830	C23—H6	1.0830
C18—C17	1.387 (3)	C26a—C25a	1.347 (6)
C13—C12	1.390 (2)	C26a—H2a	1.0830
C13—C14	1.507 (2)	C22—H4a	1.0830
C7—C8	1.505 (3)	C22a—C23a	1.363 (11)
C7—C6	1.387 (2)	C22a—H3a	1.0830
C12—H00E	1.0830	C23a—C24a	1.354 (8)
C12—C11	1.384 (3)	C23a—H6a	1.0830
C9—H00G	1.0830	C24a—C25a	1.354 (7)
C9—C10	1.389 (2)	C24a—H5a	1.0830
C11—H00H	1.0830	C25a—H1a	1.0830
C11—C10	1.383 (3)	F1b—C21b	1.328 (15)
C20—H00a	1.0910	C21b—C26b	1.367 (14)
C20—H00c	1.0910	C21b—C22b	1.363 (13)
C8—H00d	1.0910	C26b—C25b	1.372 (13)
C8—H00f	1.0910	C26b—H8	1.0830
C14—H00i	1.0910	C25b—C24b	1.384 (12)
C14—H00j	1.0910	C25b—H9	1.0830
C10—H00M	1.0830	C24b—C23b	1.387 (13)
C15—H00N	1.0830	C24b—H10	1.0830
C15—C16	1.384 (3)	C23b—C22b	1.365 (13)
C17—H00O	1.0830	C23b—H11	1.0830
C17—C16	1.380 (3)	C22b—H12	1.0830
N5—Fe1—N4	75.47 (4)	H00N—C15—N6	118.54 (10)
N6—Fe1—N4	75.59 (5)	C16—C15—N6	122.92 (17)
N6—Fe1—N5	151.06 (5)	C16—C15—H00N	118.54 (11)
N3—Fe1—N4	77.84 (5)	H00O—C17—C18	120.43 (11)
N3—Fe1—N5	89.73 (5)	C16—C17—C18	119.14 (17)
N3—Fe1—N6	83.66 (5)	C16—C17—H00O	120.43 (11)
N1—Fe1—N4	92.12 (6)	C17—C16—C15	118.52 (17)
N1—Fe1—N5	91.82 (6)	H00P—C16—C15	120.74 (11)
N1—Fe1—N6	89.82 (6)	H00P—C16—C17	120.74 (11)
N1—Fe1—N3	169.12 (6)	H00Q—C6—C7	120.19 (14)
N2—Fe1—N4	171.43 (6)	C5—C6—C7	119.6 (2)
N2—Fe1—N5	101.60 (6)	C5—C6—H00Q	120.19 (16)
N2—Fe1—N6	106.96 (6)	H00R—C3—N3	118.67 (12)
N2—Fe1—N3	94.19 (7)	C4—C3—N3	122.7 (2)
N2—Fe1—N1	96.04 (7)	C4—C3—H00R	118.67 (17)
C20—N4—Fe1	106.00 (9)	H00T—C4—C3	120.67 (17)
C8—N4—Fe1	110.78 (10)	C5—C4—C3	118.7 (2)
C8—N4—C20	112.28 (14)	C5—C4—H00T	120.67 (14)
C14—N4—Fe1	105.74 (9)	C4—C5—C6	118.8 (2)
C14—N4—C20	110.64 (13)	H00V—C5—C6	120.62 (16)
C14—N4—C8	111.10 (13)	H00V—C5—C4	120.62 (14)
C13—N5—Fe1	114.81 (10)	C24—C25—C26	122.6 (7)
C9—N5—Fe1	126.53 (11)	H1—C25—C26	118.7 (4)
C9—N5—C13	118.65 (14)	H1—C25—C24	118.7 (5)
C19—N6—Fe1	115.05 (10)	C21—C26—C25	118.4 (6)
C15—N6—Fe1	126.42 (12)	H2—C26—C25	120.8 (4)
C15—N6—C19	118.53 (14)	H2—C26—C21	120.8 (5)
C7—N3—Fe1	115.89 (11)	C22a—C21a—C26a	117.4 (6)
C3—N3—Fe1	125.18 (14)	F1a—C21a—C26a	107.0 (12)
C3—N3—C7	118.62 (17)	F1a—C21a—C22a	135.2 (13)
C1—N1—Fe1	169.26 (17)	F1—C21—C26	125.1 (12)
C2—N2—Fe1	178.46 (17)	C22—C21—C26	121.8 (6)
C18—C19—N6	122.09 (15)	C22—C21—F1	113.1 (10)
C20—C19—N6	116.17 (13)	C23—C24—C25	118.0 (8)
C20—C19—C18	121.65 (14)	H5—C24—C25	121.0 (5)
H00B—C18—C19	120.63 (10)	H5—C24—C23	121.0 (6)
C17—C18—C19	118.75 (17)	C22—C23—C24	121.7 (7)
C17—C18—H00B	120.63 (11)	H6—C23—C24	119.1 (6)
C12—C13—N5	122.08 (15)	H6—C23—C22	119.1 (6)
C14—C13—N5	116.11 (14)	C25a—C26a—C21a	121.8 (6)
C14—C13—C12	121.77 (15)	H2a—C26a—C21a	119.1 (5)
C8—C7—N3	118.46 (14)	H2a—C26a—C25a	119.1 (5)
C6—C7—N3	121.66 (19)	C23—C22—C21	117.4 (6)
C6—C7—C8	119.79 (18)	H4a—C22—C21	121.3 (5)
H00E—C12—C13	120.45 (10)	H4a—C22—C23	121.3 (6)
C11—C12—C13	119.11 (17)	C23a—C22a—C21a	121.7 (7)
C11—C12—H00E	120.45 (11)	H3a—C22a—C21a	119.1 (6)
N2—C2—S2	179.13 (18)	H3a—C22a—C23a	119.1 (6)
H00G—C9—N5	118.70 (10)	C24a—C23a—C22a	118.0 (8)
C10—C9—N5	122.60 (17)	H6a—C23a—C22a	121.0 (6)
C10—C9—H00G	118.70 (11)	H6a—C23a—C24a	121.0 (5)
H00H—C11—C12	120.58 (11)	C25a—C24a—C23a	122.6 (7)
C10—C11—C12	118.85 (17)	H5a—C24a—C23a	118.7 (5)
C10—C11—H00H	120.58 (10)	H5a—C24a—C25a	118.7 (4)
C19—C20—N4	111.71 (13)	C24a—C25a—C26a	118.4 (6)
H00a—C20—N4	109.28 (9)	H1a—C25a—C26a	120.8 (5)
H00a—C20—C19	109.28 (9)	H1a—C25a—C24a	120.8 (4)
H00c—C20—N4	109.28 (9)	C26b—C21b—F1b	112.5 (15)
H00c—C20—C19	109.28 (10)	C22b—C21b—F1b	125.5 (17)
H00c—C20—H00a	107.9	C22b—C21b—C26b	121.6 (16)
C7—C8—N4	115.81 (13)	C25b—C26b—C21b	120.1 (16)
H00d—C8—N4	108.33 (9)	H8—C26b—C21b	119.9 (10)
H00d—C8—C7	108.33 (9)	H8—C26b—C25b	119.9 (10)
H00f—C8—N4	108.33 (9)	C24b—C25b—C26b	118.8 (15)
H00f—C8—C7	108.33 (10)	H9—C25b—C26b	120.6 (10)
H00f—C8—H00d	107.4	H9—C25b—C24b	120.6 (10)
N1—C1—S1	178.75 (18)	C23b—C24b—C25b	120.3 (14)
C13—C14—N4	111.31 (13)	H10—C24b—C25b	119.9 (10)
H00i—C14—N4	109.37 (9)	H10—C24b—C23b	119.9 (9)
H00i—C14—C13	109.37 (10)	C22b—C23b—C24b	120.1 (13)
H00j—C14—N4	109.37 (8)	H11—C23b—C24b	119.9 (9)
H00j—C14—C13	109.37 (9)	H11—C23b—C22b	119.9 (9)
H00j—C14—H00i	108.0	C23b—C22b—C21b	119.0 (15)
C11—C10—C9	118.71 (16)	H12—C22b—C21b	120.5 (11)
H00M—C10—C9	120.65 (11)	H12—C22b—C23b	120.5 (9)
H00M—C10—C11	120.65 (10)
Fe1—N4—C20—C19	42.34 (10)	C7—C8—N4—C14	−127.52 (15)
Fe1—N4—C8—C7	−10.31 (11)	C7—C6—C5—C4	0.2 (3)
Fe1—N4—C14—C13	−43.68 (10)	C12—C13—N5—C9	0.1 (2)
Fe1—N5—C13—C12	179.88 (12)	C12—C11—C10—C9	−0.6 (2)
Fe1—N5—C13—C14	−2.27 (12)	C9—N5—C13—C14	177.95 (15)
Fe1—N5—C9—C10	179.46 (14)	C11—C12—C13—C14	−177.43 (18)
Fe1—N6—C19—C18	178.93 (12)	C20—C19—N6—C15	−177.73 (15)
Fe1—N6—C19—C20	2.25 (12)	C20—C19—C18—C17	175.65 (19)
Fe1—N6—C15—C16	−177.97 (15)	C8—C7—N3—C3	177.15 (18)
Fe1—N3—C7—C8	−8.81 (13)	C8—C7—C6—C5	−177.0 (2)
Fe1—N3—C7—C6	174.60 (14)	C6—C7—N3—C3	0.6 (2)
Fe1—N3—C3—C4	−173.8 (2)	C6—C5—C4—C3	−0.0 (3)
N4—C20—C19—N6	−31.40 (17)	C25—C26—C21—F1	178.1 (6)
N4—C20—C19—C18	151.90 (14)	C25—C26—C21—C22	0.1 (5)
N4—C8—C7—N3	13.16 (18)	C25—C24—C23—C22	−0.2 (6)
N4—C8—C7—C6	−170.19 (17)	C26—C25—C24—C23	1.7 (7)
N4—C14—C13—N5	32.38 (16)	C26—C21—C22—C23	1.3 (5)
N4—C14—C13—C12	−149.76 (14)	C21a—C26a—C25a—C24a	0.1 (6)
N5—C13—C12—C11	0.3 (2)	C21a—C22a—C23a—C24a	−0.2 (8)
N5—C9—C10—C11	1.1 (2)	C21—C26—C25—C24	−1.7 (5)
N6—C19—C18—C17	−0.85 (19)	C21—C22—C23—C24	−1.2 (6)
N6—C15—C16—C17	−1.0 (2)	F1—C21—C22—C23	−177.0 (7)
N3—C7—C6—C5	−0.5 (2)	C26a—C21a—C22a—C23a	−1.2 (6)
N3—C3—C4—C5	0.1 (3)	C26a—C25a—C24a—C23a	−1.7 (5)
C19—N6—C15—C16	2.00 (18)	C22a—C21a—C26a—C25a	1.3 (7)
C19—C18—C17—C16	1.8 (2)	C22a—C23a—C24a—C25a	1.7 (6)
C19—C20—N4—C8	−78.74 (16)	C23a—C22a—C21a—F1a	−173.6 (9)
C19—C20—N4—C14	156.51 (14)	C25a—C26a—C21a—F1a	175.6 (7)
C18—C19—N6—C15	−1.0 (2)	F1b—C21b—C26b—C25b	−175.1 (14)
C18—C17—C16—C15	−1.0 (2)	F1b—C21b—C22b—C23b	176 (2)
C13—N5—C9—C10	−0.79 (18)	C21b—C26b—C25b—C24b	−0 (2)
C13—C12—C11—C10	−0.0 (2)	C21b—C22b—C23b—C24b	−4 (3)
C13—C14—N4—C20	−158.01 (14)	C26b—C21b—C22b—C23b	4 (2)
C13—C14—N4—C8	76.57 (16)	C26b—C25b—C24b—C23b	0 (3)
C7—N3—C3—C4	−0.4 (2)	C25b—C26b—C21b—C22b	−2 (3)
C7—C8—N4—C20	107.98 (16)	C25b—C24b—C23b—C22b	2 (3)

Bis(thiocyanato-κN)[tris(pyridin-2-ylmethyl)amine-κ⁴N,N',N'',N''']iron(II) iodobenzene monosolvate (I_115K)

Crystal data

[Fe(NCS)2(C18H18N4)]·C6H5I	F(000) = 1329.481
Mr = 666.40	Dx = 1.690 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
a = 14.1401 (13) Å	Cell parameters from 6382 reflections
b = 12.8265 (9) Å	θ = 2.1–24.2°
c = 15.2870 (13) Å	µ = 1.94 mm^−1
β = 109.139 (10)°	T = 115 K
V = 2619.3 (4) Å^3	Plate, red
Z = 4	0.17 × 0.1 × 0.03 mm

Data collection

Rigaku XtaLAB Synergy-R diffractometer with a HyPix-Arc 100 detector	4628 independent reflections
Radiation source: micro-focus sealed X-ray tube, Mova (Mo) X-ray Source	3199 reflections with I ≥ 2σ(I)
Mirror monochromator	Rint = 0.142
Detector resolution: 10.0000 pixels mm^-1	θmax = 25.0°, θmin = 1.7°
ω scans	h = −16→16
Absorption correction: gaussian (CrysAlis PRO; Rigaku OD, 2025)	k = −15→15
Tmin = 0.594, Tmax = 1.000	l = −18→18
40403 measured reflections

Refinement

Refinement on F^2	44 constraints
Least-squares matrix: full	Primary atom site location: dual
R[F^2 > 2σ(F^2)] = 0.108	H-atom parameters constrained
wR(F^2) = 0.298	w = 1/[σ^2(Fo^2) + (0.1P)^2] where P = (Fo^2 + 2Fc^2)/3
S = 1.85	(Δ/σ)max = 0.001
4628 reflections	Δρmax = 2.52 e Å^−3
313 parameters	Δρmin = −2.42 e Å^−3
0 restraints

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
I1	0.36822 (10)	0.03590 (9)	0.43663 (8)	0.0665 (5)
Fe1	0.33700 (11)	0.34064 (12)	0.67850 (10)	0.0182 (4)
S1	0.2556 (3)	0.3036 (3)	0.9519 (2)	0.0338 (8)
S2	0.5235 (2)	0.0540 (2)	0.8317 (2)	0.0341 (8)
N5	0.2277 (7)	0.2475 (7)	0.6068 (6)	0.021 (2)
N3	0.3898 (7)	0.3504 (7)	0.5765 (6)	0.024 (2)
N4	0.2432 (6)	0.4529 (7)	0.6140 (6)	0.020 (2)
N1	0.2846 (7)	0.3375 (7)	0.7822 (6)	0.026 (2)
N2	0.4272 (7)	0.2307 (8)	0.7399 (6)	0.025 (2)
N6	0.4212 (7)	0.4582 (7)	0.7366 (6)	0.024 (2)
C8	0.2644 (8)	0.4839 (8)	0.5299 (7)	0.022 (2)
C9	0.2333 (9)	0.1428 (9)	0.5938 (7)	0.025 (3)
C7	0.3458 (8)	0.4222 (8)	0.5127 (7)	0.021 (2)
C3	0.4625 (9)	0.2925 (9)	0.5639 (8)	0.026 (3)
C19	0.3704 (8)	0.5484 (9)	0.7268 (7)	0.023 (2)
C13	0.1414 (8)	0.2966 (9)	0.5675 (7)	0.020 (2)
C14	0.1409 (8)	0.4085 (8)	0.5925 (8)	0.024 (2)
C18	0.4184 (9)	0.6418 (9)	0.7619 (8)	0.027 (3)
C2	0.4678 (8)	0.1584 (8)	0.7787 (7)	0.021 (2)
C16	0.5731 (8)	0.5477 (9)	0.8182 (7)	0.024 (3)
C6	0.3777 (8)	0.4413 (10)	0.4365 (8)	0.028 (3)
C4	0.5001 (9)	0.3054 (9)	0.4915 (8)	0.031 (3)
C17	0.5214 (9)	0.6418 (10)	0.8086 (8)	0.032 (3)
C15	0.5213 (8)	0.4589 (10)	0.7809 (7)	0.026 (3)
C1	0.2728 (9)	0.3242 (8)	0.8531 (8)	0.024 (2)
C20	0.2607 (7)	0.5403 (8)	0.6798 (7)	0.020 (2)
C11	0.0620 (9)	0.1408 (9)	0.4975 (8)	0.029 (3)
C10	0.1511 (9)	0.0880 (9)	0.5391 (8)	0.030 (3)
C12	0.0576 (9)	0.2460 (9)	0.5110 (7)	0.026 (3)
C5	0.4524 (9)	0.3834 (10)	0.4237 (8)	0.031 (3)
C26	0.3015 (7)	0.1326 (7)	0.3291 (6)	0.048 (4)
C21	0.3184 (7)	0.1170 (7)	0.2454 (8)	0.050 (4)
C25	0.2438 (7)	0.2164 (8)	0.3394 (6)	0.051 (4)
C24	0.2028 (7)	0.2846 (7)	0.2660 (8)	0.058 (4)
C23	0.2197 (8)	0.2690 (8)	0.1824 (7)	0.075 (6)
C22	0.2775 (8)	0.1852 (9)	0.1721 (6)	0.065 (5)
H00X	0.2304 (7)	0.2288 (8)	0.4058 (6)	0.062 (5)*
H00Y	0.1570 (7)	0.3511 (7)	0.2742 (8)	0.070 (5)*
H00Z	0.1872 (8)	0.3231 (8)	0.1242 (7)	0.090 (7)*
H010	0.2908 (8)	0.1728 (9)	0.1057 (6)	0.078 (6)*
H00W	0.3642 (7)	0.0505 (7)	0.2373 (8)	0.060 (5)*
H00E	0.4950 (9)	0.2301 (9)	0.6145 (8)	0.031 (3)*
H00L	0.3420 (8)	0.5035 (10)	0.3868 (8)	0.034 (3)*
H00U	0.4761 (9)	0.3959 (10)	0.3626 (8)	0.037 (3)*
H00M	0.5632 (9)	0.2583 (9)	0.4860 (8)	0.037 (3)*
H00C	0.3043 (9)	0.1014 (9)	0.6273 (7)	0.030 (3)*
H00T	−0.0120 (9)	0.2897 (9)	0.4771 (7)	0.031 (3)*
H00R	−0.0047 (9)	0.0984 (9)	0.4540 (8)	0.035 (3)*
H00S	0.1562 (9)	0.0034 (9)	0.5286 (8)	0.036 (3)*
H00O	0.5630 (8)	0.3850 (10)	0.7872 (7)	0.032 (3)*
H00K	0.6544 (8)	0.5446 (9)	0.8552 (7)	0.029 (3)*
H00N	0.5610 (9)	0.7146 (10)	0.8374 (8)	0.039 (3)*
H00I	0.3754 (9)	0.7151 (9)	0.7528 (8)	0.032 (3)*
H00a	0.1950 (8)	0.4750 (8)	0.4695 (7)	0.027 (3)*
H00b	0.2855 (8)	0.5676 (8)	0.5354 (7)	0.027 (3)*
H00d	0.1155 (8)	0.4166 (8)	0.6537 (8)	0.028 (3)*
H00f	0.0878 (8)	0.4520 (8)	0.5339 (8)	0.028 (3)*
H00g	0.2312 (7)	0.6139 (8)	0.6426 (7)	0.024 (3)*
H00h	0.2223 (7)	0.5257 (8)	0.7314 (7)	0.024 (3)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
I1	0.0747 (9)	0.0564 (8)	0.0561 (8)	−0.0002 (6)	0.0045 (6)	−0.0017 (5)
Fe1	0.0186 (8)	0.0199 (8)	0.0119 (7)	0.0022 (6)	−0.0008 (6)	0.0010 (6)
S1	0.049 (2)	0.0323 (17)	0.0217 (15)	−0.0086 (15)	0.0141 (14)	−0.0036 (13)
S2	0.0308 (17)	0.0295 (17)	0.0376 (18)	0.0072 (13)	0.0054 (14)	0.0149 (14)
N5	0.020 (5)	0.023 (5)	0.015 (4)	0.001 (4)	0.001 (4)	−0.007 (4)
N3	0.030 (5)	0.020 (5)	0.024 (5)	−0.001 (4)	0.013 (4)	−0.002 (4)
N4	0.014 (4)	0.020 (5)	0.018 (5)	−0.000 (4)	−0.004 (4)	0.002 (4)
N1	0.037 (6)	0.026 (5)	0.020 (5)	−0.002 (4)	0.017 (4)	0.001 (4)
N2	0.019 (5)	0.029 (6)	0.022 (5)	0.005 (4)	0.002 (4)	0.002 (4)
N6	0.019 (5)	0.037 (6)	0.010 (4)	−0.003 (4)	−0.003 (4)	−0.001 (4)
C8	0.025 (6)	0.020 (6)	0.018 (5)	0.000 (5)	0.001 (5)	−0.001 (4)
C9	0.031 (6)	0.023 (6)	0.018 (5)	0.006 (5)	0.005 (5)	0.005 (4)
C7	0.029 (6)	0.019 (6)	0.012 (5)	−0.002 (4)	0.003 (5)	−0.001 (4)
C3	0.026 (6)	0.027 (6)	0.022 (6)	−0.002 (5)	0.005 (5)	−0.004 (5)
C19	0.017 (6)	0.027 (6)	0.017 (5)	0.001 (5)	−0.006 (4)	−0.005 (4)
C13	0.016 (6)	0.025 (6)	0.014 (5)	−0.002 (5)	−0.005 (4)	0.001 (4)
C14	0.016 (5)	0.021 (6)	0.026 (6)	−0.001 (4)	−0.003 (5)	−0.006 (5)
C18	0.023 (6)	0.033 (7)	0.022 (6)	0.003 (5)	0.002 (5)	0.000 (5)
C2	0.019 (5)	0.019 (6)	0.019 (5)	0.002 (5)	−0.002 (4)	0.003 (5)
C16	0.015 (6)	0.036 (7)	0.016 (5)	−0.002 (5)	−0.004 (4)	−0.001 (5)
C6	0.027 (6)	0.037 (7)	0.019 (6)	−0.001 (5)	0.004 (5)	0.010 (5)
C4	0.027 (6)	0.033 (7)	0.030 (7)	0.001 (5)	0.007 (5)	−0.005 (5)
C17	0.030 (7)	0.042 (8)	0.020 (6)	−0.011 (6)	0.001 (5)	0.000 (5)
C15	0.015 (6)	0.042 (7)	0.016 (5)	0.007 (5)	−0.004 (5)	0.009 (5)
C1	0.030 (6)	0.024 (6)	0.022 (6)	−0.003 (5)	0.014 (5)	−0.006 (5)
C20	0.015 (5)	0.018 (5)	0.024 (6)	−0.002 (4)	0.002 (5)	−0.004 (4)
C11	0.033 (7)	0.027 (7)	0.020 (6)	−0.002 (5)	−0.000 (5)	0.001 (5)
C10	0.041 (7)	0.024 (6)	0.020 (6)	−0.010 (5)	0.004 (5)	−0.009 (5)
C12	0.023 (6)	0.025 (6)	0.022 (6)	−0.000 (5)	−0.002 (5)	−0.003 (5)
C5	0.034 (7)	0.042 (7)	0.019 (6)	−0.011 (6)	0.012 (5)	−0.000 (5)
C26	0.033 (7)	0.031 (8)	0.072 (11)	−0.011 (6)	0.007 (7)	−0.007 (7)
C21	0.034 (8)	0.032 (8)	0.075 (11)	−0.014 (6)	0.005 (8)	0.000 (7)
C25	0.034 (8)	0.060 (10)	0.060 (10)	−0.018 (7)	0.016 (7)	−0.039 (8)
C24	0.041 (9)	0.059 (11)	0.062 (11)	−0.005 (7)	−0.001 (8)	−0.009 (9)
C23	0.050 (11)	0.078 (14)	0.093 (15)	−0.031 (9)	0.017 (10)	−0.033 (11)
C22	0.075 (12)	0.056 (11)	0.063 (11)	−0.023 (9)	0.020 (10)	−0.024 (9)

Geometric parameters (Å, º)

I1—C26	2.028 (8)	C14—H00d	1.1110
Fe1—N5	1.977 (9)	C14—H00f	1.1110
Fe1—N3	1.940 (9)	C18—C17	1.396 (16)
Fe1—N4	1.988 (8)	C18—H00I	1.1030
Fe1—N1	1.958 (9)	C16—C17	1.394 (17)
Fe1—N2	1.926 (10)	C16—C15	1.373 (16)
Fe1—N6	1.946 (9)	C16—H00K	1.1030
S1—C1	1.627 (12)	C6—C5	1.356 (17)
S2—C2	1.628 (11)	C6—H00L	1.1030
N5—C9	1.363 (14)	C4—C5	1.439 (17)
N5—C13	1.329 (14)	C4—H00M	1.1030
N3—C7	1.338 (14)	C17—H00N	1.1030
N3—C3	1.332 (15)	C15—H00O	1.1030
N4—C8	1.467 (14)	C20—H00g	1.1110
N4—C14	1.488 (13)	C20—H00h	1.1110
N4—C20	1.472 (13)	C11—C10	1.387 (17)
N1—C1	1.162 (14)	C11—C12	1.370 (16)
N2—C2	1.148 (14)	C11—H00R	1.1030
N6—C19	1.345 (14)	C10—H00S	1.1030
N6—C15	1.354 (14)	C12—H00T	1.1030
C8—C7	1.490 (16)	C5—H00U	1.1030
C8—H00a	1.1110	C26—C21	1.3900
C8—H00b	1.1110	C26—C25	1.3900
C9—C10	1.381 (16)	C21—C22	1.3900
C9—H00C	1.1030	C21—H00W	1.1030
C7—C6	1.402 (15)	C25—C24	1.3900
C3—C4	1.386 (16)	C25—H00X	1.1030
C3—H00E	1.1030	C24—C23	1.3900
C19—C18	1.395 (16)	C24—H00Y	1.1030
C19—C20	1.483 (14)	C23—C22	1.3900
C13—C14	1.487 (15)	C23—H00Z	1.1030
C13—C12	1.378 (15)	C22—H010	1.1030
N3—Fe1—N5	91.7 (4)	H00f—C14—H00d	108.2
N4—Fe1—N5	83.7 (4)	C17—C18—C19	119.4 (11)
N4—Fe1—N3	85.7 (4)	H00I—C18—C19	120.3 (6)
N1—Fe1—N5	90.1 (4)	H00I—C18—C17	120.3 (7)
N1—Fe1—N3	177.4 (4)	N2—C2—S2	178.5 (10)
N1—Fe1—N4	92.8 (4)	C15—C16—C17	119.0 (10)
N2—Fe1—N5	95.7 (4)	H00K—C16—C17	120.5 (7)
N2—Fe1—N3	94.0 (4)	H00K—C16—C15	120.5 (7)
N2—Fe1—N4	179.3 (4)	C5—C6—C7	120.1 (11)
N2—Fe1—N1	87.5 (4)	H00L—C6—C7	120.0 (7)
N6—Fe1—N5	166.4 (4)	H00L—C6—C5	120.0 (7)
N6—Fe1—N3	88.7 (4)	C5—C4—C3	116.4 (11)
N6—Fe1—N4	82.8 (4)	H00M—C4—C3	121.8 (7)
N6—Fe1—N1	89.0 (4)	H00M—C4—C5	121.8 (7)
N6—Fe1—N2	97.8 (4)	C16—C17—C18	118.5 (11)
C9—N5—Fe1	127.2 (7)	H00N—C17—C18	120.8 (7)
C13—N5—Fe1	113.5 (7)	H00N—C17—C16	120.8 (7)
C13—N5—C9	119.3 (9)	C16—C15—N6	122.7 (11)
C7—N3—Fe1	114.9 (7)	H00O—C15—N6	118.6 (7)
C3—N3—Fe1	126.8 (8)	H00O—C15—C16	118.6 (7)
C3—N3—C7	118.3 (10)	N1—C1—S1	179.1 (10)
C8—N4—Fe1	109.6 (7)	C19—C20—N4	107.5 (8)
C14—N4—Fe1	105.9 (6)	H00g—C20—N4	110.2 (5)
C14—N4—C8	111.9 (8)	H00g—C20—C19	110.2 (6)
C20—N4—Fe1	106.1 (6)	H00h—C20—N4	110.2 (5)
C20—N4—C8	110.9 (8)	H00h—C20—C19	110.2 (6)
C20—N4—C14	112.1 (8)	H00h—C20—H00g	108.5024 (1)
C1—N1—Fe1	165.1 (10)	C12—C11—C10	119.4 (11)
C2—N2—Fe1	169.1 (9)	H00R—C11—C10	120.3 (7)
C19—N6—Fe1	113.0 (7)	H00R—C11—C12	120.3 (7)
C15—N6—Fe1	128.0 (8)	C11—C10—C9	119.1 (11)
C15—N6—C19	118.9 (10)	H00S—C10—C9	120.5 (7)
C7—C8—N4	113.8 (9)	H00S—C10—C11	120.5 (7)
H00a—C8—N4	108.8 (5)	C11—C12—C13	119.1 (11)
H00a—C8—C7	108.8 (6)	H00T—C12—C13	120.5 (7)
H00b—C8—N4	108.8 (5)	H00T—C12—C11	120.5 (7)
H00b—C8—C7	108.8 (6)	C4—C5—C6	118.8 (11)
H00b—C8—H00a	107.7	H00U—C5—C6	120.6 (7)
C10—C9—N5	120.8 (10)	H00U—C5—C4	120.6 (7)
H00C—C9—N5	119.6 (6)	C21—C26—I1	118.9
H00C—C9—C10	119.6 (7)	C25—C26—I1	121.0
C8—C7—N3	116.0 (9)	C25—C26—C21	120.0
C6—C7—N3	121.9 (11)	C22—C21—C26	120.0
C6—C7—C8	122.1 (10)	H00W—C21—C26	120.0 (4)
C4—C3—N3	124.5 (11)	H00W—C21—C22	120.0 (4)
H00E—C3—N3	117.8 (7)	C24—C25—C26	120.0
H00E—C3—C4	117.8 (7)	H00X—C25—C26	120.0 (4)
C18—C19—N6	121.4 (10)	H00X—C25—C24	120.0 (4)
C20—C19—N6	115.4 (9)	C23—C24—C25	120.0
C20—C19—C18	123.1 (10)	H00Y—C24—C25	120.0 (4)
C14—C13—N5	115.0 (9)	H00Y—C24—C23	120.0 (4)
C12—C13—N5	122.3 (11)	C22—C23—C24	120.0
C12—C13—C14	122.7 (10)	H00Z—C23—C24	120.0 (4)
C13—C14—N4	109.9 (9)	H00Z—C23—C22	120.0 (4)
H00d—C14—N4	109.7 (6)	C23—C22—C21	120.0
H00d—C14—C13	109.7 (6)	H010—C22—C21	120.0 (4)
H00f—C14—N4	109.7 (5)	H010—C22—C23	120.0 (4)
H00f—C14—C13	109.7 (6)
I1—C26—C21—C22	−176.9 (2)	C8—C7—N3—C3	179.4 (10)
I1—C26—C25—C24	176.8 (2)	C8—C7—C6—C5	179.8 (11)
Fe1—N5—C9—C10	−177.8 (9)	C9—N5—C13—C14	175.0 (10)
Fe1—N5—C13—C14	−5.9 (8)	C9—N5—C13—C12	−2.3 (12)
Fe1—N5—C13—C12	176.8 (7)	C9—C10—C11—C12	0.5 (13)
Fe1—N3—C7—C8	0.5 (8)	C7—N3—C3—C4	3.9 (12)
Fe1—N3—C7—C6	177.7 (7)	C7—C8—N4—C14	−115.0 (9)
Fe1—N3—C3—C4	−177.4 (9)	C7—C8—N4—C20	119.0 (9)
Fe1—N4—C8—C7	2.2 (7)	C7—C6—C5—C4	−2.3 (13)
Fe1—N4—C14—C13	−36.7 (7)	C3—N3—C7—C6	−3.4 (12)
Fe1—N4—C20—C19	40.8 (7)	C3—C4—C5—C6	2.5 (12)
Fe1—N6—C19—C18	−178.4 (7)	C19—N6—C15—C16	1.5 (12)
Fe1—N6—C19—C20	3.8 (8)	C19—C18—C17—C16	0.4 (13)
Fe1—N6—C15—C16	179.0 (9)	C19—C20—N4—C14	156.0 (9)
N5—C9—C10—C11	−0.2 (13)	C13—N5—C9—C10	1.2 (12)
N5—C13—C14—N4	29.1 (10)	C13—C14—N4—C20	−151.9 (9)
N5—C13—C12—C11	2.5 (13)	C13—C12—C11—C10	−1.6 (13)
N3—C7—C8—N4	−1.9 (10)	C14—C13—C12—C11	−174.6 (11)
N3—C7—C6—C5	2.7 (12)	C18—C19—N6—C15	−0.6 (13)
N3—C3—C4—C5	−3.4 (13)	C18—C17—C16—C15	0.5 (13)
N4—C8—C7—C6	−179.1 (9)	C17—C18—C19—C20	177.3 (10)
N4—C14—C13—C12	−153.6 (9)	C15—N6—C19—C20	−178.4 (10)
N4—C20—C19—N6	−30.4 (10)	C26—C21—C22—C23	−0.0 (7)
N4—C20—C19—C18	151.9 (8)	C26—C25—C24—C23	−0.0 (7)
N6—C19—C18—C17	−0.3 (13)	C21—C26—C25—C24	0.0 (7)
N6—C15—C16—C17	−1.5 (13)	C21—C22—C23—C24	0.0 (7)
C8—N4—C14—C13	82.7 (9)	C25—C26—C21—C22	−0.0 (7)
C8—N4—C20—C19	−78.1 (9)	C25—C24—C23—C22	−0.0 (7)

Bis(thiocyanato-κN)[tris(pyridin-2-ylmethyl)amine-κ⁴N,N',N'',N''']iron(II) iodobenzene monosolvate (I_135K)

Crystal data

[Fe(NCS)2(C18H18N4)]·C6H5I	F(000) = 1329.481
Mr = 666.40	Dx = 1.686 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
a = 14.1597 (14) Å	Cell parameters from 4965 reflections
b = 12.8265 (9) Å	θ = 2.1–24.2°
c = 15.2977 (13) Å	µ = 1.94 mm^−1
β = 109.102 (10)°	T = 135 K
V = 2625.4 (4) Å^3	Plate, red
Z = 4	0.17 × 0.1 × 0.03 mm

Data collection

Rigaku XtaLAB Synergy-R diffractometer with a HyPix-Arc 100 detector	4638 independent reflections
Radiation source: micro-focus sealed X-ray tube, Mova (Mo) X-ray Source	2955 reflections with I ≥ 2σ(I)
Mirror monochromator	Rint = 0.160
Detector resolution: 10.0000 pixels mm^-1	θmax = 25.0°, θmin = 2.1°
ω scans	h = −16→16
Absorption correction: gaussian (CrysAlis PRO; Rigaku OD, 2025)	k = −15→15
Tmin = 0.680, Tmax = 0.989	l = −18→18
33749 measured reflections

Refinement

Refinement on F^2	44 constraints
Least-squares matrix: full	Primary atom site location: dual
R[F^2 > 2σ(F^2)] = 0.119	H-atom parameters constrained
wR(F^2) = 0.318	w = 1/[σ^2(Fo^2) + (0.1P)^2] where P = (Fo^2 + 2Fc^2)/3
S = 1.80	(Δ/σ)max = −0.0004
4638 reflections	Δρmax = 3.20 e Å^−3
313 parameters	Δρmin = −2.58 e Å^−3
0 restraints

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
I1	0.63211 (11)	0.03540 (11)	0.56351 (10)	0.0755 (6)
Fe1	0.66316 (13)	0.34042 (13)	0.32132 (11)	0.0203 (5)
S2	0.4767 (3)	0.0539 (3)	0.1685 (3)	0.0378 (9)
S1	0.7444 (3)	0.3035 (3)	0.0481 (2)	0.0387 (9)
N5	0.7728 (7)	0.2462 (8)	0.3934 (6)	0.022 (2)
N3	0.6105 (8)	0.3497 (7)	0.4229 (7)	0.027 (2)
N4	0.7560 (7)	0.4538 (8)	0.3862 (6)	0.022 (2)
N1	0.7161 (8)	0.3376 (8)	0.2186 (7)	0.029 (2)
N6	0.5790 (7)	0.4573 (8)	0.2634 (6)	0.028 (3)
N2	0.5734 (8)	0.2307 (8)	0.2608 (7)	0.028 (3)
C8	0.7349 (9)	0.4835 (9)	0.4704 (8)	0.025 (3)
C19	0.6291 (8)	0.5479 (9)	0.2730 (8)	0.022 (3)
C7	0.6544 (9)	0.4220 (9)	0.4881 (8)	0.024 (3)
C9	0.7667 (10)	0.1421 (10)	0.4060 (8)	0.028 (3)
C13	0.8579 (9)	0.2969 (9)	0.4318 (7)	0.022 (3)
C3	0.5381 (10)	0.2926 (11)	0.4358 (9)	0.032 (3)
C18	0.5819 (9)	0.6416 (10)	0.2385 (8)	0.029 (3)
C16	0.4271 (9)	0.5480 (11)	0.1826 (8)	0.030 (3)
C2	0.5328 (9)	0.1577 (9)	0.2216 (8)	0.023 (3)
C14	0.8593 (8)	0.4079 (10)	0.4072 (9)	0.027 (3)
C15	0.4788 (9)	0.4577 (11)	0.2196 (8)	0.029 (3)
C1	0.7271 (10)	0.3252 (9)	0.1468 (9)	0.027 (3)
C6	0.6224 (10)	0.4414 (11)	0.5629 (8)	0.032 (3)
C20	0.7377 (8)	0.5400 (9)	0.3202 (8)	0.022 (3)
C4	0.5019 (11)	0.3054 (10)	0.5090 (9)	0.036 (3)
C11	0.9371 (10)	0.1412 (10)	0.5021 (8)	0.031 (3)
C12	0.9424 (9)	0.2454 (10)	0.4891 (8)	0.025 (3)
C17	0.4782 (11)	0.6410 (12)	0.1928 (9)	0.039 (4)
C21	0.6818 (7)	0.1170 (8)	0.7544 (9)	0.053 (5)
C5	0.5477 (11)	0.3842 (12)	0.5760 (9)	0.037 (3)
C26	0.6989 (8)	0.1321 (8)	0.6709 (7)	0.056 (5)
C10	0.8490 (11)	0.0881 (11)	0.4611 (9)	0.038 (4)
C25	0.7568 (8)	0.2158 (9)	0.6604 (7)	0.056 (5)
C24	0.7975 (7)	0.2842 (8)	0.7335 (10)	0.065 (5)
C23	0.7804 (9)	0.2690 (9)	0.8171 (8)	0.072 (6)
C22	0.7226 (9)	0.1854 (10)	0.8275 (7)	0.077 (6)
H00X	0.7703 (8)	0.2278 (9)	0.5941 (7)	0.067 (6)*
H00Y	0.8434 (7)	0.3506 (8)	0.7253 (10)	0.078 (6)*
H00Z	0.8127 (9)	0.3234 (9)	0.8751 (8)	0.086 (7)*
H010	0.7090 (9)	0.1734 (10)	0.8938 (7)	0.092 (7)*
H00T	0.6359 (7)	0.0506 (8)	0.7627 (9)	0.063 (5)*
H00E	0.6960 (10)	0.1005 (10)	0.3721 (8)	0.034 (4)*
H00R	1.0121 (9)	0.2885 (10)	0.5232 (8)	0.030 (3)*
H00Q	1.0036 (10)	0.0988 (10)	0.5456 (8)	0.037 (4)*
H00W	0.8443 (11)	0.0036 (11)	0.4722 (9)	0.045 (4)*
H00G	0.5045 (10)	0.2309 (11)	0.3849 (9)	0.039 (4)*
H00N	0.6580 (10)	0.5039 (11)	0.6123 (8)	0.038 (4)*
H00U	0.5228 (11)	0.3978 (12)	0.6363 (9)	0.045 (4)*
H00P	0.4402 (11)	0.2568 (10)	0.5155 (9)	0.043 (4)*
H00L	0.4371 (9)	0.3839 (11)	0.2132 (8)	0.035 (4)*
H00I	0.3460 (9)	0.5453 (11)	0.1453 (8)	0.036 (4)*
H00S	0.4382 (11)	0.7140 (12)	0.1655 (9)	0.047 (4)*
H00H	0.6250 (9)	0.7147 (10)	0.2468 (8)	0.035 (4)*
H00a	0.8044 (9)	0.4746 (9)	0.5305 (8)	0.030 (3)*
H00b	0.7137 (9)	0.5672 (9)	0.4654 (8)	0.030 (3)*
H00c	0.8841 (8)	0.4157 (10)	0.3457 (9)	0.032 (4)*
H00d	0.9129 (8)	0.4509 (10)	0.4655 (9)	0.032 (4)*
H00f	0.7667 (8)	0.6140 (9)	0.3570 (8)	0.027 (3)*
H00j	0.7764 (8)	0.5254 (9)	0.2689 (8)	0.027 (3)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
I1	0.0840 (11)	0.0606 (9)	0.0649 (9)	−0.0004 (7)	0.0012 (7)	0.0016 (6)
Fe1	0.0203 (9)	0.0211 (9)	0.0142 (8)	−0.0018 (7)	−0.0017 (7)	−0.0003 (7)
S2	0.0335 (19)	0.0329 (19)	0.041 (2)	−0.0083 (15)	0.0042 (16)	−0.0156 (16)
S1	0.058 (2)	0.036 (2)	0.0250 (17)	0.0105 (17)	0.0172 (17)	0.0061 (15)
N5	0.022 (6)	0.023 (6)	0.018 (5)	−0.001 (4)	0.001 (4)	0.008 (4)
N3	0.032 (6)	0.015 (5)	0.034 (6)	−0.000 (4)	0.012 (5)	−0.001 (4)
N4	0.015 (5)	0.024 (6)	0.021 (5)	−0.003 (4)	−0.003 (4)	−0.001 (4)
N1	0.043 (7)	0.019 (5)	0.027 (6)	0.002 (5)	0.017 (5)	0.005 (5)
N6	0.025 (6)	0.040 (7)	0.010 (5)	0.005 (5)	−0.005 (4)	−0.001 (4)
N2	0.021 (6)	0.030 (6)	0.025 (5)	−0.006 (5)	−0.001 (5)	0.002 (5)
C8	0.030 (7)	0.020 (6)	0.022 (6)	−0.002 (5)	0.002 (5)	0.005 (5)
C19	0.017 (6)	0.021 (6)	0.020 (6)	0.001 (5)	−0.005 (5)	0.003 (5)
C7	0.030 (7)	0.017 (6)	0.017 (6)	−0.001 (5)	−0.001 (5)	0.002 (5)
C9	0.032 (7)	0.029 (7)	0.023 (6)	−0.012 (6)	0.007 (6)	−0.008 (5)
C13	0.020 (6)	0.022 (6)	0.014 (5)	0.002 (5)	−0.006 (5)	−0.004 (5)
C3	0.030 (7)	0.039 (8)	0.020 (6)	0.002 (6)	−0.002 (6)	0.006 (6)
C18	0.024 (7)	0.030 (7)	0.027 (6)	−0.002 (5)	0.001 (5)	0.004 (5)
C16	0.020 (7)	0.044 (8)	0.021 (6)	0.007 (6)	−0.000 (5)	0.003 (6)
C2	0.021 (6)	0.020 (7)	0.019 (6)	−0.000 (5)	−0.004 (5)	−0.002 (5)
C14	0.015 (6)	0.031 (7)	0.024 (6)	0.001 (5)	−0.007 (5)	0.006 (5)
C15	0.019 (6)	0.043 (8)	0.020 (6)	−0.003 (6)	−0.002 (5)	−0.011 (6)
C1	0.034 (7)	0.027 (7)	0.028 (7)	0.011 (5)	0.019 (6)	0.011 (6)
C6	0.028 (7)	0.044 (8)	0.021 (6)	0.003 (6)	0.004 (6)	−0.006 (6)
C20	0.019 (6)	0.018 (6)	0.027 (6)	0.002 (5)	0.004 (5)	0.002 (5)
C4	0.038 (8)	0.031 (7)	0.034 (8)	−0.002 (6)	0.005 (6)	0.000 (6)
C11	0.032 (7)	0.030 (8)	0.023 (6)	0.001 (6)	0.000 (6)	−0.000 (5)
C12	0.018 (6)	0.028 (7)	0.020 (6)	0.005 (5)	−0.005 (5)	0.004 (5)
C17	0.039 (8)	0.043 (9)	0.028 (7)	0.007 (7)	0.003 (6)	−0.003 (6)
C21	0.035 (8)	0.039 (9)	0.076 (12)	0.022 (7)	0.006 (9)	0.009 (9)
C5	0.040 (8)	0.051 (9)	0.019 (7)	0.009 (7)	0.006 (6)	0.007 (6)
C26	0.038 (9)	0.040 (9)	0.085 (14)	0.008 (7)	0.012 (9)	0.007 (9)
C10	0.049 (9)	0.027 (8)	0.029 (7)	0.002 (6)	0.001 (7)	0.006 (6)
C25	0.049 (10)	0.053 (11)	0.064 (11)	0.017 (8)	0.017 (9)	0.038 (9)
C24	0.037 (10)	0.076 (14)	0.072 (13)	0.008 (9)	0.004 (10)	0.013 (11)
C23	0.057 (12)	0.054 (12)	0.097 (16)	0.026 (9)	0.017 (11)	0.019 (11)
C22	0.084 (15)	0.075 (15)	0.064 (13)	0.027 (12)	0.015 (11)	0.018 (11)

Geometric parameters (Å, º)

I1—C26	2.029 (9)	C18—C17	1.404 (18)
Fe1—N5	1.991 (9)	C18—H00H	1.1030
Fe1—N3	1.934 (11)	C16—C15	1.388 (18)
Fe1—N4	1.993 (9)	C16—C17	1.377 (19)
Fe1—N1	1.950 (11)	C16—H00I	1.1030
Fe1—N6	1.940 (10)	C14—H00c	1.1110
Fe1—N2	1.919 (10)	C14—H00d	1.1110
S2—C2	1.625 (12)	C15—H00L	1.1030
S1—C1	1.632 (14)	C6—C5	1.36 (2)
N5—C9	1.356 (15)	C6—H00N	1.1030
N5—C13	1.325 (15)	C20—H00f	1.1110
N3—C7	1.355 (15)	C20—H00j	1.1110
N3—C3	1.326 (17)	C4—C5	1.435 (19)
N4—C8	1.464 (16)	C4—H00P	1.1030
N4—C14	1.511 (15)	C11—C12	1.356 (17)
N4—C20	1.463 (14)	C11—C10	1.380 (18)
N1—C1	1.170 (16)	C11—H00Q	1.1030
N6—C19	1.345 (15)	C12—H00R	1.1030
N6—C15	1.357 (15)	C17—H00S	1.1030
N2—C2	1.158 (15)	C21—C26	1.3900
C8—C7	1.482 (18)	C21—C22	1.3900
C8—H00a	1.1110	C21—H00T	1.1030
C8—H00b	1.1110	C5—H00U	1.1030
C19—C18	1.392 (16)	C26—C25	1.3900
C19—C20	1.472 (15)	C10—H00W	1.1030
C7—C6	1.385 (18)	C25—C24	1.3900
C9—C10	1.380 (18)	C25—H00X	1.1030
C9—H00E	1.1030	C24—C23	1.3900
C13—C14	1.474 (17)	C24—H00Y	1.1030
C13—C12	1.397 (15)	C23—C22	1.3900
C3—C4	1.386 (19)	C23—H00Z	1.1030
C3—H00G	1.1030	C22—H010	1.1030
N3—Fe1—N5	91.6 (4)	H00I—C16—C17	120.4 (8)
N4—Fe1—N5	84.2 (4)	N2—C2—S2	178.9 (11)
N4—Fe1—N3	85.4 (4)	C13—C14—N4	109.7 (10)
N1—Fe1—N5	90.0 (4)	H00c—C14—N4	109.7 (6)
N1—Fe1—N3	177.5 (4)	H00c—C14—C13	109.7 (7)
N1—Fe1—N4	92.9 (4)	H00d—C14—N4	109.7 (6)
N6—Fe1—N5	166.7 (4)	H00d—C14—C13	109.7 (6)
N6—Fe1—N3	88.7 (4)	H00d—C14—H00c	108.2
N6—Fe1—N4	82.5 (4)	C16—C15—N6	122.1 (12)
N6—Fe1—N1	89.3 (4)	H00L—C15—N6	118.9 (8)
N2—Fe1—N5	95.5 (4)	H00L—C15—C16	118.9 (8)
N2—Fe1—N3	93.7 (5)	N1—C1—S1	177.7 (11)
N2—Fe1—N4	179.0 (5)	C5—C6—C7	120.4 (13)
N2—Fe1—N1	88.1 (5)	H00N—C6—C7	119.8 (8)
N2—Fe1—N6	97.8 (4)	H00N—C6—C5	119.8 (9)
C9—N5—Fe1	127.0 (8)	C19—C20—N4	108.1 (10)
C13—N5—Fe1	112.3 (8)	H00f—C20—N4	110.1 (6)
C13—N5—C9	120.8 (10)	H00f—C20—C19	110.1 (6)
C7—N3—Fe1	115.4 (9)	H00j—C20—N4	110.1 (6)
C3—N3—Fe1	127.2 (9)	H00j—C20—C19	110.1 (7)
C3—N3—C7	117.3 (12)	H00j—C20—H00f	108.4
C8—N4—Fe1	109.7 (7)	C5—C4—C3	117.4 (13)
C14—N4—Fe1	104.9 (7)	H00P—C4—C3	121.3 (8)
C14—N4—C8	112.1 (9)	H00P—C4—C5	121.3 (9)
C20—N4—Fe1	105.6 (7)	C10—C11—C12	120.3 (12)
C20—N4—C8	111.7 (9)	H00Q—C11—C12	119.8 (7)
C20—N4—C14	112.4 (9)	H00Q—C11—C10	119.8 (8)
C1—N1—Fe1	164.5 (11)	C11—C12—C13	118.8 (11)
C19—N6—Fe1	113.3 (8)	H00R—C12—C13	120.6 (7)
C15—N6—Fe1	128.0 (9)	H00R—C12—C11	120.6 (7)
C15—N6—C19	118.7 (11)	C16—C17—C18	119.1 (13)
C2—N2—Fe1	168.8 (11)	H00S—C17—C18	120.5 (8)
C7—C8—N4	114.4 (10)	H00S—C17—C16	120.5 (8)
H00a—C8—N4	108.7 (6)	C22—C21—C26	120.0
H00a—C8—C7	108.7 (6)	H00T—C21—C26	120.0 (4)
H00b—C8—N4	108.7 (6)	H00T—C21—C22	120.0 (4)
H00b—C8—C7	108.7 (7)	C4—C5—C6	118.0 (14)
H00b—C8—H00a	107.6	H00U—C5—C6	121.0 (8)
C18—C19—N6	122.2 (10)	H00U—C5—C4	121.0 (9)
C20—C19—N6	115.0 (10)	C21—C26—I1	118.9
C20—C19—C18	122.7 (11)	C25—C26—I1	121.0
C8—C7—N3	115.1 (11)	C25—C26—C21	120.0
C6—C7—N3	122.5 (12)	C11—C10—C9	119.2 (13)
C6—C7—C8	122.3 (11)	H00W—C10—C9	120.4 (8)
C10—C9—N5	120.0 (11)	H00W—C10—C11	120.4 (8)
H00E—C9—N5	120.0 (7)	C24—C25—C26	120.0000 (1)
H00E—C9—C10	120.0 (8)	H00X—C25—C26	120.0 (4)
C14—C13—N5	116.5 (10)	H00X—C25—C24	120.0 (4)
C12—C13—N5	120.9 (11)	C23—C24—C25	120.0
C12—C13—C14	122.5 (11)	H00Y—C24—C25	120.0 (4)
C4—C3—N3	124.3 (13)	H00Y—C24—C23	120.0 (4)
H00G—C3—N3	117.8 (8)	C22—C23—C24	120.0
H00G—C3—C4	117.8 (8)	H00Z—C23—C24	120.0 (4)
C17—C18—C19	118.6 (12)	H00Z—C23—C22	120.0 (4)
H00H—C18—C19	120.7 (7)	C23—C22—C21	120.0
H00H—C18—C17	120.7 (8)	H010—C22—C21	120.0 (4)
C17—C16—C15	119.2 (12)	H010—C22—C23	120.0 (4)
H00I—C16—C15	120.4 (8)
I1—C26—C21—C22	−176.7 (3)	C8—C7—N3—C3	179.9 (11)
I1—C26—C25—C24	176.6 (3)	C8—C7—C6—C5	179.1 (12)
Fe1—N5—C9—C10	−177.5 (11)	C19—N6—C15—C16	1.6 (13)
Fe1—N5—C13—C14	−6.0 (10)	C19—C18—C17—C16	−0.9 (14)
Fe1—N5—C13—C12	176.7 (8)	C19—C20—N4—C14	154.9 (9)
Fe1—N3—C7—C8	0.9 (9)	C7—N3—C3—C4	3.0 (13)
Fe1—N3—C7—C6	177.1 (8)	C7—C8—N4—C14	−114.3 (10)
Fe1—N3—C3—C4	−178.1 (10)	C7—C8—N4—C20	118.5 (10)
Fe1—N4—C8—C7	1.8 (8)	C7—C6—C5—C4	−1.5 (14)
Fe1—N4—C14—C13	−37.1 (7)	C9—N5—C13—C14	174.6 (12)
Fe1—N4—C20—C19	41.1 (8)	C9—N5—C13—C12	−2.6 (14)
Fe1—N6—C19—C18	−178.4 (8)	C9—C10—C11—C12	0.7 (16)
Fe1—N6—C19—C20	3.4 (9)	C13—N5—C9—C10	1.7 (14)
Fe1—N6—C15—C16	178.7 (10)	C13—C14—N4—C20	−151.4 (9)
N5—C9—C10—C11	−0.7 (15)	C13—C12—C11—C10	−1.6 (15)
N5—C13—C14—N4	29.8 (12)	C3—N3—C7—C6	−3.9 (13)
N5—C13—C12—C11	2.6 (14)	C3—C4—C5—C6	0.6 (14)
N3—C7—C8—N4	−1.8 (11)	C18—C19—N6—C15	−0.9 (15)
N3—C7—C6—C5	3.2 (14)	C18—C17—C16—C15	1.6 (16)
N3—C3—C4—C5	−1.4 (15)	C14—C13—C12—C11	−174.5 (13)
N4—C8—C7—C6	−178.0 (10)	C15—N6—C19—C20	−179.1 (11)
N4—C14—C13—C12	−153.0 (9)	C20—C19—C18—C17	178.7 (13)
N4—C20—C19—N6	−30.5 (11)	C21—C26—C25—C24	−0.0 (8)
N4—C20—C19—C18	151.3 (10)	C21—C22—C23—C24	0.0 (8)
N6—C19—C18—C17	0.6 (14)	C26—C21—C22—C23	−0.0 (8)
N6—C15—C16—C17	−2.0 (15)	C26—C25—C24—C23	0.0 (8)
C8—N4—C14—C13	81.8 (10)	C25—C26—C21—C22	0.0 (8)
C8—N4—C20—C19	−78.1 (10)	C25—C24—C23—C22	0.0 (8)

Bis(thiocyanato-κN)[tris(pyridin-2-ylmethyl)amine-κ⁴N,N',N'',N''']iron(II) iodobenzene monosolvate (I_145K)

Crystal data

[Fe(NCS)2(C18H18N4)]·C6H5I	F(000) = 1329.481
Mr = 666.40	Dx = 1.683 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
a = 14.175 (2) Å	Cell parameters from 3428 reflections
b = 12.8369 (13) Å	θ = 2.1–24.0°
c = 15.305 (2) Å	µ = 1.93 mm^−1
β = 109.157 (16)°	T = 145 K
V = 2630.6 (7) Å^3	Plate, red
Z = 4	0.17 × 0.1 × 0.03 mm

Data collection

Rigaku XtaLAB Synergy-R diffractometer with a HyPix-Arc 100 detector	4647 independent reflections
Radiation source: micro-focus sealed X-ray tube, Mova (Mo) X-ray Source	2700 reflections with I ≥ 2σ(I)
Mirror monochromator	Rint = 0.239
Detector resolution: 10.0000 pixels mm^-1	θmax = 25.0°, θmin = 1.7°
ω scans	h = −16→16
Absorption correction: gaussian (CrysAlis PRO; Rigaku OD, 2025)	k = −15→15
Tmin = 0.740, Tmax = 1.000	l = −18→18
41127 measured reflections

Refinement

Refinement on F^2	44 constraints
Least-squares matrix: full	Primary atom site location: dual
R[F^2 > 2σ(F^2)] = 0.106	H-atom parameters constrained
wR(F^2) = 0.289	w = 1/[σ^2(Fo^2) + (0.1P)^2] where P = (Fo^2 + 2Fc^2)/3
S = 1.49	(Δ/σ)max = −0.001
4647 reflections	Δρmax = 2.23 e Å^−3
313 parameters	Δρmin = −2.35 e Å^−3
0 restraints

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
I1	0.63199 (11)	0.03501 (10)	0.56325 (10)	0.0773 (5)
Fe1	0.66320 (12)	0.34019 (12)	0.32132 (11)	0.0202 (4)
S2	0.4772 (2)	0.0539 (3)	0.1688 (3)	0.0377 (8)
S1	0.7444 (3)	0.3039 (3)	0.0484 (2)	0.0409 (9)
N5	0.7722 (7)	0.2471 (7)	0.3926 (6)	0.020 (2)
N6	0.5783 (7)	0.4580 (7)	0.2635 (6)	0.025 (2)
N3	0.6118 (7)	0.3494 (7)	0.4235 (6)	0.024 (2)
N4	0.7566 (6)	0.4535 (7)	0.3867 (6)	0.025 (2)
N1	0.7151 (7)	0.3370 (7)	0.2165 (7)	0.029 (2)
N2	0.5739 (7)	0.2292 (8)	0.2604 (7)	0.030 (2)
C9	0.7677 (10)	0.1435 (8)	0.4060 (8)	0.029 (3)
C19	0.6298 (8)	0.5493 (9)	0.2735 (7)	0.023 (3)
C1	0.7276 (8)	0.3251 (8)	0.1469 (8)	0.024 (3)
C2	0.5331 (9)	0.1578 (9)	0.2202 (8)	0.025 (3)
C14	0.8588 (8)	0.4082 (8)	0.4078 (8)	0.024 (3)
C3	0.5377 (9)	0.2929 (9)	0.4353 (8)	0.030 (3)
C18	0.5819 (8)	0.6417 (10)	0.2391 (8)	0.030 (3)
C7	0.6533 (9)	0.4213 (9)	0.4875 (8)	0.024 (3)
C13	0.8597 (9)	0.2967 (9)	0.4324 (8)	0.025 (3)
C17	0.4781 (10)	0.6410 (11)	0.1928 (9)	0.037 (3)
C15	0.4784 (8)	0.4585 (10)	0.2203 (8)	0.030 (3)
C16	0.4270 (8)	0.5478 (10)	0.1825 (8)	0.030 (3)
C11	0.9389 (9)	0.1410 (9)	0.5025 (8)	0.032 (3)
C8	0.7366 (10)	0.4823 (9)	0.4706 (8)	0.032 (3)
C10	0.8492 (11)	0.0872 (10)	0.4622 (8)	0.039 (3)
C20	0.7386 (8)	0.5403 (8)	0.3203 (8)	0.024 (3)
C6	0.6222 (9)	0.4411 (9)	0.5636 (8)	0.030 (3)
C4	0.5038 (10)	0.3057 (10)	0.5095 (8)	0.034 (3)
C5	0.5464 (10)	0.3844 (10)	0.5757 (8)	0.035 (3)
C12	0.9435 (9)	0.2454 (9)	0.4878 (9)	0.033 (3)
C26	0.6978 (8)	0.1326 (7)	0.6694 (7)	0.059 (5)
C21	0.6804 (7)	0.1173 (7)	0.7527 (9)	0.057 (4)
C25	0.7560 (8)	0.2160 (9)	0.6594 (7)	0.064 (5)
C24	0.7968 (7)	0.2840 (7)	0.7328 (10)	0.067 (5)
C23	0.7794 (8)	0.2688 (8)	0.8161 (8)	0.075 (6)
C22	0.7212 (9)	0.1854 (9)	0.8261 (7)	0.075 (5)
H00X	0.7698 (8)	0.2281 (9)	0.5933 (7)	0.077 (6)*
H00Y	0.8430 (7)	0.3502 (7)	0.7248 (10)	0.080 (6)*
H00Z	0.8118 (8)	0.3228 (8)	0.8743 (8)	0.090 (7)*
H010	0.7074 (9)	0.1733 (9)	0.8922 (7)	0.090 (7)*
H00W	0.6342 (7)	0.0512 (7)	0.7606 (9)	0.068 (5)*
H00B	0.6971 (10)	0.1020 (8)	0.3714 (8)	0.035 (3)*
H00U	1.0136 (9)	0.2885 (9)	0.5201 (9)	0.039 (4)*
H00N	1.0058 (9)	0.0991 (9)	0.5460 (8)	0.039 (4)*
H00P	0.8431 (11)	0.0031 (10)	0.4744 (8)	0.046 (4)*
H00L	0.4366 (8)	0.3851 (10)	0.2152 (8)	0.036 (3)*
H00M	0.3461 (8)	0.5448 (10)	0.1445 (8)	0.036 (3)*
H00K	0.4382 (10)	0.7138 (11)	0.1651 (9)	0.045 (4)*
H00H	0.6244 (8)	0.7151 (10)	0.2480 (8)	0.036 (3)*
H00G	0.5018 (9)	0.2332 (9)	0.3832 (8)	0.036 (3)*
H00R	0.6589 (9)	0.5026 (9)	0.6136 (8)	0.036 (3)*
H00T	0.5193 (10)	0.3989 (10)	0.6344 (8)	0.042 (4)*
H00S	0.4441 (10)	0.2551 (10)	0.5172 (8)	0.040 (4)*
H00a	0.8836 (8)	0.4167 (8)	0.3464 (8)	0.029 (3)*
H00c	0.9120 (8)	0.4515 (8)	0.4661 (8)	0.029 (3)*
H00d	0.8059 (10)	0.4710 (9)	0.5304 (8)	0.039 (3)*
H00e	0.7174 (10)	0.5664 (9)	0.4670 (8)	0.039 (3)*
H00f	0.7684 (8)	0.6140 (8)	0.3571 (8)	0.028 (3)*
H00i	0.7767 (8)	0.5251 (8)	0.2687 (8)	0.028 (3)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
I1	0.0903 (10)	0.0652 (9)	0.0683 (9)	0.0017 (7)	0.0149 (7)	0.0017 (7)
Fe1	0.0221 (8)	0.0221 (8)	0.0152 (8)	−0.0023 (7)	0.0044 (7)	0.0003 (7)
S2	0.0342 (19)	0.0354 (18)	0.042 (2)	−0.0072 (14)	0.0100 (16)	−0.0151 (15)
S1	0.064 (2)	0.0388 (18)	0.0269 (18)	0.0128 (17)	0.0242 (17)	0.0056 (15)
N5	0.027 (6)	0.018 (5)	0.014 (5)	−0.000 (4)	0.005 (4)	−0.000 (4)
N6	0.030 (6)	0.029 (5)	0.013 (5)	0.000 (4)	0.005 (4)	−0.007 (4)
N3	0.027 (5)	0.026 (5)	0.019 (5)	−0.001 (4)	0.007 (4)	−0.006 (4)
N4	0.015 (5)	0.034 (6)	0.021 (5)	0.000 (4)	−0.002 (4)	0.004 (4)
N1	0.034 (6)	0.029 (5)	0.018 (6)	0.004 (4)	0.001 (5)	0.004 (4)
N2	0.030 (6)	0.032 (6)	0.026 (6)	−0.003 (5)	0.005 (5)	−0.002 (5)
C9	0.046 (8)	0.017 (6)	0.027 (7)	−0.014 (5)	0.014 (6)	−0.002 (5)
C19	0.023 (6)	0.028 (6)	0.014 (6)	−0.003 (5)	−0.001 (5)	0.003 (5)
C1	0.032 (7)	0.027 (6)	0.016 (7)	0.010 (5)	0.011 (5)	0.008 (5)
C2	0.031 (6)	0.022 (6)	0.017 (6)	0.004 (5)	0.003 (5)	0.000 (5)
C14	0.020 (6)	0.022 (6)	0.028 (7)	−0.002 (5)	0.005 (5)	0.009 (5)
C3	0.027 (7)	0.038 (7)	0.021 (6)	0.001 (5)	0.003 (5)	−0.011 (5)
C18	0.017 (6)	0.044 (8)	0.029 (7)	0.009 (5)	0.006 (5)	0.001 (6)
C7	0.033 (7)	0.026 (6)	0.017 (6)	0.004 (5)	0.011 (5)	0.007 (5)
C13	0.032 (7)	0.026 (6)	0.017 (6)	−0.003 (5)	0.007 (5)	0.004 (5)
C17	0.033 (7)	0.051 (9)	0.028 (7)	−0.003 (6)	0.011 (6)	−0.005 (6)
C15	0.016 (6)	0.049 (8)	0.020 (6)	−0.009 (6)	0.000 (5)	−0.013 (6)
C16	0.014 (6)	0.053 (8)	0.013 (6)	0.007 (6)	−0.008 (5)	−0.003 (5)
C11	0.034 (7)	0.030 (7)	0.026 (7)	0.013 (6)	0.002 (6)	0.006 (5)
C8	0.043 (8)	0.031 (7)	0.022 (7)	0.003 (6)	0.009 (6)	−0.002 (5)
C10	0.067 (10)	0.026 (7)	0.024 (7)	0.008 (7)	0.017 (7)	0.012 (5)
C20	0.018 (6)	0.020 (6)	0.033 (7)	−0.004 (5)	0.007 (5)	0.001 (5)
C6	0.031 (7)	0.039 (7)	0.020 (6)	−0.007 (5)	0.006 (5)	−0.005 (5)
C4	0.040 (8)	0.040 (7)	0.023 (7)	0.002 (6)	0.013 (6)	0.007 (6)
C5	0.042 (8)	0.047 (8)	0.020 (7)	0.004 (6)	0.016 (6)	0.007 (6)
C12	0.023 (7)	0.028 (7)	0.037 (7)	0.001 (5)	−0.004 (6)	−0.009 (6)
C26	0.037 (8)	0.037 (9)	0.099 (15)	0.005 (6)	0.019 (9)	0.014 (8)
C21	0.052 (9)	0.042 (9)	0.079 (13)	0.015 (7)	0.024 (9)	0.007 (9)
C25	0.062 (11)	0.053 (10)	0.084 (14)	0.008 (9)	0.033 (10)	0.010 (10)
C24	0.037 (9)	0.067 (12)	0.089 (14)	0.014 (8)	0.011 (10)	0.022 (11)
C23	0.047 (11)	0.076 (13)	0.095 (16)	0.011 (9)	0.012 (10)	0.021 (11)
C22	0.088 (14)	0.056 (11)	0.077 (14)	0.027 (10)	0.020 (11)	0.014 (10)

Geometric parameters (Å, º)

I1—C26	2.021 (9)	C7—C6	1.397 (15)
Fe1—N5	1.975 (9)	C13—C12	1.379 (16)
Fe1—N6	1.954 (9)	C17—C16	1.380 (17)
Fe1—N3	1.934 (9)	C17—H00K	1.1030
Fe1—N4	2.001 (9)	C15—C16	1.380 (16)
Fe1—N1	1.973 (10)	C15—H00L	1.1030
Fe1—N2	1.930 (11)	C16—H00M	1.1030
S2—C2	1.618 (12)	C11—C10	1.401 (18)
S1—C1	1.625 (12)	C11—C12	1.364 (16)
N5—C9	1.350 (14)	C11—H00N	1.1030
N5—C13	1.348 (14)	C8—H00d	1.1110
N6—C19	1.362 (14)	C8—H00e	1.1110
N6—C15	1.352 (14)	C10—H00P	1.1030
N3—C3	1.336 (15)	C20—H00f	1.1110
N3—C7	1.334 (14)	C20—H00i	1.1110
N4—C14	1.494 (13)	C6—C5	1.360 (17)
N4—C8	1.450 (15)	C6—H00R	1.1030
N4—C20	1.473 (14)	C4—C5	1.418 (18)
N1—C1	1.146 (14)	C4—H00S	1.1030
N2—C2	1.148 (14)	C5—H00T	1.1030
C9—C10	1.394 (17)	C12—H00U	1.1030
C9—H00B	1.1030	C26—C21	1.3900
C19—C18	1.382 (16)	C26—C25	1.3900
C19—C20	1.476 (15)	C21—C22	1.3900
C14—C13	1.479 (15)	C21—H00W	1.1030
C14—H00a	1.1110	C25—C24	1.3900
C14—H00c	1.1110	C25—H00X	1.1030
C3—C4	1.381 (16)	C24—C23	1.3900
C3—H00G	1.1030	C24—H00Y	1.1030
C18—C17	1.407 (17)	C23—C22	1.3900
C18—H00H	1.1030	C23—H00Z	1.1030
C7—C8	1.509 (16)	C22—H010	1.1030
N6—Fe1—N5	166.5 (4)	C16—C17—C18	119.1 (12)
N3—Fe1—N5	91.4 (4)	H00K—C17—C18	120.5 (8)
N3—Fe1—N6	88.9 (4)	H00K—C17—C16	120.5 (7)
N4—Fe1—N5	83.9 (4)	C16—C15—N6	122.2 (11)
N4—Fe1—N6	82.7 (4)	H00L—C15—N6	118.9 (7)
N4—Fe1—N3	85.1 (4)	H00L—C15—C16	118.9 (7)
N1—Fe1—N5	90.2 (4)	C15—C16—C17	119.1 (11)
N1—Fe1—N6	89.2 (4)	H00M—C16—C17	120.4 (7)
N1—Fe1—N3	177.7 (4)	H00M—C16—C15	120.4 (7)
N1—Fe1—N4	93.4 (4)	C12—C11—C10	119.8 (11)
N2—Fe1—N5	95.2 (4)	H00N—C11—C10	120.1 (7)
N2—Fe1—N6	98.2 (4)	H00N—C11—C12	120.1 (7)
N2—Fe1—N3	94.2 (4)	C7—C8—N4	114.3 (10)
N2—Fe1—N4	178.9 (4)	H00d—C8—N4	108.7 (6)
N2—Fe1—N1	87.3 (4)	H00d—C8—C7	108.7 (6)
C9—N5—Fe1	127.8 (8)	H00e—C8—N4	108.7 (6)
C13—N5—Fe1	113.6 (7)	H00e—C8—C7	108.7 (6)
C13—N5—C9	118.6 (10)	H00e—C8—H00d	107.6
C19—N6—Fe1	112.8 (7)	C11—C10—C9	117.7 (11)
C15—N6—Fe1	128.0 (8)	H00P—C10—C9	121.2 (7)
C15—N6—C19	119.1 (10)	H00P—C10—C11	121.2 (7)
C3—N3—Fe1	126.7 (8)	C19—C20—N4	108.2 (8)
C7—N3—Fe1	116.3 (8)	H00f—C20—N4	110.1 (6)
C7—N3—C3	117.0 (10)	H00f—C20—C19	110.1 (6)
C14—N4—Fe1	105.1 (7)	H00i—C20—N4	110.1 (6)
C8—N4—Fe1	109.8 (7)	H00i—C20—C19	110.1 (6)
C8—N4—C14	111.5 (9)	H00i—C20—H00f	108.4
C20—N4—Fe1	105.5 (6)	C5—C6—C7	119.7 (11)
C20—N4—C14	112.3 (8)	H00R—C6—C7	120.2 (7)
C20—N4—C8	112.2 (9)	H00R—C6—C5	120.2 (7)
C1—N1—Fe1	166.2 (10)	C5—C4—C3	119.4 (12)
C2—N2—Fe1	169.2 (10)	H00S—C4—C3	120.3 (8)
C10—C9—N5	122.2 (11)	H00S—C4—C5	120.3 (7)
H00B—C9—N5	118.9 (7)	C4—C5—C6	117.1 (11)
H00B—C9—C10	118.9 (7)	H00T—C5—C6	121.5 (8)
C18—C19—N6	121.2 (10)	H00T—C5—C4	121.5 (7)
C20—C19—N6	115.0 (9)	C11—C12—C13	119.5 (11)
C20—C19—C18	123.8 (10)	H00U—C12—C13	120.3 (7)
N1—C1—S1	177.9 (11)	H00U—C12—C11	120.3 (7)
N2—C2—S2	176.9 (11)	C21—C26—I1	118.4
C13—C14—N4	111.0 (9)	C25—C26—I1	121.5
H00a—C14—N4	109.4 (6)	C25—C26—C21	120.0
H00a—C14—C13	109.4 (6)	C22—C21—C26	120.0
H00c—C14—N4	109.4 (6)	H00W—C21—C26	120.0 (4)
H00c—C14—C13	109.4 (6)	H00W—C21—C22	120.0 (4)
H00c—C14—H00a	108.0	C24—C25—C26	120.0
C4—C3—N3	123.2 (11)	H00X—C25—C26	120.0 (4)
H00G—C3—N3	118.4 (6)	H00X—C25—C24	120.0 (4)
H00G—C3—C4	118.4 (8)	C23—C24—C25	120.0
C17—C18—C19	119.2 (12)	H00Y—C24—C25	120.0 (4)
H00H—C18—C19	120.4 (7)	H00Y—C24—C23	120.0 (4)
H00H—C18—C17	120.4 (8)	C22—C23—C24	120.0
C8—C7—N3	114.5 (10)	H00Z—C23—C24	120.0 (4)
C6—C7—N3	123.7 (11)	H00Z—C23—C22	120.0 (4)
C6—C7—C8	121.8 (11)	C23—C22—C21	120.0
C14—C13—N5	114.3 (10)	H010—C22—C21	120.0 (4)
C12—C13—N5	122.1 (10)	H010—C22—C23	120.0 (4)
C12—C13—C14	123.5 (11)
I1—C26—C21—C22	−177.5 (2)	C9—C10—C11—C12	1.5 (14)
I1—C26—C25—C24	177.4 (2)	C19—N6—C15—C16	2.8 (12)
Fe1—N5—C9—C10	−176.5 (10)	C19—C18—C17—C16	−0.3 (13)
Fe1—N5—C13—C14	−5.3 (8)	C19—C20—N4—C14	155.6 (9)
Fe1—N5—C13—C12	177.5 (8)	C19—C20—N4—C8	−77.9 (10)
Fe1—N6—C19—C18	−178.3 (7)	C14—N4—C8—C7	−115.7 (9)
Fe1—N6—C19—C20	3.5 (8)	C14—C13—C12—C11	−176.1 (12)
Fe1—N6—C15—C16	179.7 (9)	C3—N3—C7—C8	179.9 (10)
Fe1—N3—C3—C4	−178.6 (10)	C3—N3—C7—C6	−1.3 (12)
Fe1—N3—C7—C8	−1.6 (8)	C3—C4—C5—C6	−2.4 (13)
Fe1—N3—C7—C6	177.2 (8)	C18—C19—N6—C15	−1.0 (13)
Fe1—N4—C14—C13	−37.0 (7)	C18—C17—C16—C15	2.0 (14)
Fe1—N4—C8—C7	0.3 (7)	C7—N3—C3—C4	−0.3 (12)
Fe1—N4—C20—C19	41.6 (7)	C7—C8—N4—C20	117.3 (10)
N5—C9—C10—C11	−2.4 (14)	C7—C6—C5—C4	0.9 (13)
N5—C13—C14—N4	29.1 (11)	C13—N5—C9—C10	2.4 (12)
N5—C13—C12—C11	0.8 (13)	C13—C14—N4—C8	81.9 (10)
N6—C19—C18—C17	−0.2 (13)	C13—C14—N4—C20	−151.2 (9)
N6—C19—C20—N4	−30.8 (10)	C13—C12—C11—C10	−0.8 (15)
N6—C15—C16—C17	−3.3 (13)	C17—C18—C19—C20	177.8 (10)
N3—C3—C4—C5	2.2 (14)	C15—N6—C19—C20	−179.2 (10)
N3—C7—C8—N4	0.8 (11)	C8—C7—C6—C5	179.7 (12)
N3—C7—C6—C5	0.9 (13)	C26—C21—C22—C23	0.0 (8)
N4—C14—C13—C12	−153.8 (10)	C26—C25—C24—C23	0.0 (8)
N4—C8—C7—C6	−178.0 (10)	C21—C26—C25—C24	0.0 (8)
N4—C20—C19—C18	151.0 (9)	C21—C22—C23—C24	0.0 (8)
C9—N5—C13—C14	175.6 (10)	C25—C26—C21—C22	−0.0 (8)
C9—N5—C13—C12	−1.5 (12)	C25—C24—C23—C22	−0.0 (8)

Bis(thiocyanato-κN)[tris(pyridin-2-ylmethyl)amine-κ⁴N,N',N'',N''']iron(II) iodobenzene monosolvate (I_150K)

Crystal data

[Fe(NCS)2(C18H18N4)]·C6H5I	F(000) = 1329.481
Mr = 666.40	Dx = 1.680 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
a = 14.191 (2) Å	Cell parameters from 3360 reflections
b = 12.8422 (13) Å	θ = 2.1–22.9°
c = 15.309 (2) Å	µ = 1.93 mm^−1
β = 109.185 (16)°	T = 150 K
V = 2635.1 (7) Å^3	Plate, red
Z = 4	0.17 × 0.1 × 0.03 mm

Data collection

Rigaku XtaLAB Synergy-R diffractometer with a HyPix-Arc 100 detector	4650 independent reflections
Radiation source: micro-focus sealed X-ray tube, Mova (Mo) X-ray Source	2669 reflections with I ≥ 2σ(I)
Mirror monochromator	Rint = 0.258
Detector resolution: 10.0000 pixels mm^-1	θmax = 25.0°, θmin = 2.1°
ω scans	h = −16→16
Absorption correction: gaussian (CrysAlis PRO; Rigaku OD, 2025)	k = −15→15
Tmin = 0.758, Tmax = 1.000	l = −18→18
41057 measured reflections

Refinement

Refinement on F^2	44 constraints
Least-squares matrix: full	Primary atom site location: dual
R[F^2 > 2σ(F^2)] = 0.120	H-atom parameters constrained
wR(F^2) = 0.323	w = 1/[σ^2(Fo^2) + (0.1P)^2] where P = (Fo^2 + 2Fc^2)/3
S = 1.58	(Δ/σ)max = −0.001
4650 reflections	Δρmax = 2.72 e Å^−3
313 parameters	Δρmin = −2.55 e Å^−3
0 restraints

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
I1	0.63202 (12)	0.03494 (11)	0.56321 (11)	0.0788 (6)
Fe1	0.66313 (14)	0.34008 (13)	0.32119 (12)	0.0211 (5)
S2	0.4771 (3)	0.0535 (3)	0.1686 (3)	0.0387 (10)
S1	0.7446 (3)	0.3037 (3)	0.0480 (3)	0.0418 (10)
N3	0.6112 (8)	0.3499 (7)	0.4233 (7)	0.023 (2)
N5	0.7721 (8)	0.2470 (8)	0.3934 (7)	0.025 (2)
N4	0.7568 (7)	0.4516 (8)	0.3856 (7)	0.022 (2)
N6	0.5787 (8)	0.4581 (8)	0.2637 (7)	0.025 (2)
N1	0.7156 (8)	0.3374 (8)	0.2175 (8)	0.027 (2)
N2	0.5737 (9)	0.2290 (8)	0.2609 (8)	0.031 (3)
C9	0.7679 (10)	0.1421 (9)	0.4075 (9)	0.026 (3)
C7	0.6543 (10)	0.4202 (10)	0.4877 (8)	0.026 (3)
C2	0.5334 (9)	0.1566 (10)	0.2219 (9)	0.026 (3)
C3	0.5375 (10)	0.2925 (10)	0.4359 (9)	0.030 (3)
C8	0.7353 (10)	0.4830 (9)	0.4705 (9)	0.026 (3)
C13	0.8587 (9)	0.2963 (9)	0.4336 (9)	0.024 (3)
C1	0.7266 (9)	0.3248 (9)	0.1460 (8)	0.022 (3)
C19	0.6297 (9)	0.5489 (9)	0.2733 (8)	0.023 (3)
C14	0.8590 (9)	0.4078 (10)	0.4067 (9)	0.025 (3)
C18	0.5829 (10)	0.6417 (11)	0.2390 (8)	0.029 (3)
C10	0.8485 (11)	0.0874 (10)	0.4623 (10)	0.036 (4)
C15	0.4779 (9)	0.4593 (10)	0.2188 (9)	0.028 (3)
C6	0.6225 (10)	0.4423 (11)	0.5632 (9)	0.031 (3)
C11	0.9377 (10)	0.1414 (10)	0.5008 (9)	0.031 (3)
C20	0.7379 (9)	0.5405 (9)	0.3205 (9)	0.026 (3)
C16	0.4261 (10)	0.5474 (10)	0.1817 (8)	0.028 (3)
C4	0.5029 (11)	0.3060 (10)	0.5099 (10)	0.036 (3)
C5	0.5470 (11)	0.3844 (11)	0.5745 (10)	0.037 (4)
C17	0.4773 (11)	0.6404 (11)	0.1918 (10)	0.038 (4)
C12	0.9430 (10)	0.2464 (10)	0.4881 (9)	0.029 (3)
C26	0.6977 (8)	0.1321 (8)	0.6709 (8)	0.059 (5)
C21	0.6807 (8)	0.1172 (8)	0.7544 (10)	0.059 (5)
C25	0.7561 (9)	0.2152 (10)	0.6606 (8)	0.060 (5)
C24	0.7973 (8)	0.2832 (8)	0.7338 (11)	0.068 (6)
C22	0.7219 (10)	0.1853 (11)	0.8276 (8)	0.076 (6)
C23	0.7803 (10)	0.2683 (10)	0.8173 (9)	0.091 (8)
H00X	0.7696 (9)	0.2270 (10)	0.5944 (8)	0.072 (6)*
H00Y	0.8436 (8)	0.3491 (8)	0.7257 (11)	0.082 (7)*
H010	0.8130 (10)	0.3223 (10)	0.8754 (9)	0.109 (9)*
H00Z	0.7084 (10)	0.1734 (11)	0.8938 (8)	0.091 (7)*
H00W	0.6344 (8)	0.0513 (8)	0.7625 (10)	0.071 (6)*
H00E	0.5028 (10)	0.2315 (10)	0.3846 (9)	0.036 (4)*
H00N	0.6577 (10)	0.5051 (11)	0.6122 (9)	0.037 (4)*
H00S	0.5208 (11)	0.3989 (11)	0.6337 (10)	0.045 (4)*
H00R	0.4426 (11)	0.2567 (10)	0.5179 (10)	0.043 (4)*
H00B	0.6974 (10)	0.1004 (9)	0.3737 (9)	0.031 (4)*
H00U	1.0129 (10)	0.2896 (10)	0.5208 (9)	0.035 (4)*
H00O	1.0051 (10)	0.0988 (10)	0.5422 (9)	0.038 (4)*
H00L	0.8429 (11)	0.0036 (10)	0.4755 (10)	0.043 (4)*
H00M	0.4364 (9)	0.3855 (10)	0.2123 (9)	0.034 (4)*
H00Q	0.3452 (10)	0.5442 (10)	0.1445 (8)	0.034 (4)*
H00T	0.4373 (11)	0.7130 (11)	0.1638 (10)	0.045 (4)*
H00K	0.6256 (10)	0.7149 (11)	0.2476 (8)	0.035 (4)*
H00a	0.8045 (10)	0.4750 (9)	0.5309 (9)	0.031 (3)*
H00c	0.7133 (10)	0.5664 (9)	0.4646 (9)	0.031 (3)*
H00d	0.8833 (9)	0.4144 (10)	0.3449 (9)	0.030 (3)*
H00f	0.9123 (9)	0.4523 (10)	0.4641 (9)	0.030 (3)*
H00g	0.7669 (9)	0.6136 (9)	0.3588 (9)	0.031 (3)*
H00h	0.7766 (9)	0.5277 (9)	0.2690 (9)	0.031 (3)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
I1	0.0953 (12)	0.0654 (10)	0.0691 (11)	0.0012 (8)	0.0181 (9)	0.0014 (7)
Fe1	0.0255 (10)	0.0231 (9)	0.0150 (9)	−0.0020 (8)	0.0069 (7)	0.0004 (8)
S2	0.035 (2)	0.036 (2)	0.045 (2)	−0.0085 (16)	0.0131 (18)	−0.0176 (17)
S1	0.066 (3)	0.039 (2)	0.028 (2)	0.0132 (19)	0.026 (2)	0.0050 (16)
N3	0.030 (6)	0.021 (5)	0.018 (6)	−0.001 (4)	0.007 (5)	−0.001 (4)
N5	0.029 (6)	0.024 (6)	0.019 (6)	0.003 (5)	0.005 (5)	−0.004 (4)
N4	0.015 (5)	0.029 (6)	0.020 (6)	0.002 (4)	0.002 (4)	−0.000 (4)
N6	0.032 (6)	0.027 (6)	0.014 (5)	−0.000 (5)	0.005 (5)	−0.008 (4)
N1	0.030 (6)	0.027 (6)	0.024 (6)	0.006 (5)	0.010 (5)	0.004 (5)
N2	0.037 (7)	0.026 (6)	0.025 (6)	−0.003 (5)	0.002 (5)	−0.002 (5)
C9	0.040 (8)	0.013 (6)	0.024 (7)	−0.012 (5)	0.011 (6)	−0.003 (5)
C7	0.030 (7)	0.036 (7)	0.012 (6)	0.008 (6)	0.008 (6)	0.001 (6)
C2	0.029 (7)	0.025 (7)	0.023 (7)	−0.002 (6)	0.008 (6)	−0.006 (6)
C3	0.038 (8)	0.034 (7)	0.012 (7)	−0.003 (6)	0.001 (6)	0.001 (5)
C8	0.033 (7)	0.022 (6)	0.021 (7)	−0.006 (5)	0.005 (6)	0.001 (5)
C13	0.025 (7)	0.026 (6)	0.018 (7)	0.004 (6)	0.004 (6)	0.001 (5)
C1	0.039 (8)	0.019 (6)	0.015 (7)	0.013 (5)	0.017 (6)	0.011 (5)
C19	0.026 (7)	0.025 (7)	0.014 (6)	0.003 (5)	0.002 (5)	0.013 (5)
C14	0.022 (7)	0.036 (7)	0.017 (7)	−0.005 (6)	0.007 (6)	−0.001 (6)
C18	0.029 (7)	0.040 (8)	0.013 (6)	0.005 (6)	−0.001 (6)	0.003 (6)
C10	0.059 (10)	0.012 (6)	0.032 (8)	0.006 (6)	0.007 (7)	0.000 (6)
C15	0.016 (7)	0.040 (8)	0.024 (7)	−0.010 (6)	0.000 (6)	−0.005 (6)
C6	0.032 (8)	0.042 (8)	0.018 (7)	−0.006 (6)	0.006 (6)	−0.007 (6)
C11	0.039 (8)	0.025 (7)	0.032 (8)	0.015 (6)	0.013 (7)	0.010 (6)
C20	0.028 (7)	0.023 (6)	0.025 (7)	−0.006 (5)	0.010 (6)	−0.002 (5)
C16	0.023 (7)	0.043 (8)	0.010 (6)	0.010 (6)	−0.007 (5)	−0.005 (6)
C4	0.053 (9)	0.033 (7)	0.030 (8)	−0.002 (6)	0.026 (7)	0.008 (6)
C5	0.047 (9)	0.052 (9)	0.020 (8)	0.013 (7)	0.021 (7)	−0.002 (7)
C17	0.044 (9)	0.040 (9)	0.037 (9)	0.007 (7)	0.025 (8)	−0.007 (7)
C12	0.027 (8)	0.030 (7)	0.033 (8)	−0.005 (6)	0.011 (6)	−0.003 (6)
C26	0.042 (10)	0.044 (10)	0.092 (16)	0.006 (7)	0.025 (10)	0.006 (9)
C21	0.053 (11)	0.054 (11)	0.066 (13)	0.015 (8)	0.014 (10)	0.017 (10)
C25	0.064 (12)	0.054 (11)	0.074 (14)	0.013 (9)	0.038 (11)	0.016 (10)
C24	0.036 (10)	0.062 (12)	0.098 (17)	0.009 (8)	0.009 (11)	0.022 (12)
C22	0.082 (15)	0.054 (12)	0.096 (18)	0.025 (10)	0.033 (13)	0.002 (12)
C23	0.061 (14)	0.107 (19)	0.10 (2)	0.041 (13)	0.024 (13)	0.043 (16)

Geometric parameters (Å, º)

I1—I1^i	3.718 (3)	C14—H00d	1.1110
I1—C26	2.034 (10)	C14—H00f	1.1110
Fe1—N3	1.939 (11)	C18—C17	1.43 (2)
Fe1—N5	1.979 (10)	C18—H00K	1.1030
Fe1—N4	1.982 (10)	C10—C11	1.393 (19)
Fe1—N6	1.953 (10)	C10—H00L	1.1030
Fe1—N1	1.963 (11)	C15—C16	1.367 (17)
Fe1—N2	1.931 (11)	C15—H00M	1.1030
S2—C2	1.621 (13)	C6—C5	1.361 (19)
S1—C1	1.624 (12)	C6—H00N	1.1030
N3—C7	1.328 (16)	C11—C12	1.368 (17)
N3—C3	1.344 (16)	C11—H00O	1.1030
N5—C9	1.369 (15)	C20—H00g	1.1110
N5—C13	1.338 (16)	C20—H00h	1.1110
N4—C8	1.485 (16)	C16—C17	1.379 (19)
N4—C14	1.489 (15)	C16—H00Q	1.1030
N4—C20	1.480 (15)	C4—C5	1.41 (2)
N6—C19	1.354 (15)	C4—H00R	1.1030
N6—C15	1.368 (16)	C5—H00S	1.1030
N1—C1	1.167 (16)	C17—H00T	1.1030
N2—C2	1.150 (16)	C12—H00U	1.1030
C9—C10	1.369 (18)	C26—C21	1.3900
C9—H00B	1.1030	C26—C25	1.3900
C7—C8	1.497 (18)	C21—C22	1.3900
C7—C6	1.401 (17)	C21—H00W	1.1030
C3—C4	1.386 (18)	C25—C24	1.3900
C3—H00E	1.1030	C25—H00X	1.1030
C8—H00a	1.1110	C24—C23	1.3900
C8—H00c	1.1110	C24—H00Y	1.1030
C13—C14	1.490 (17)	C22—C23	1.3900
C13—C12	1.373 (18)	C22—H00Z	1.1030
C19—C18	1.381 (17)	C23—H010	1.1030
C19—C20	1.471 (17)
N5—Fe1—N3	91.3 (4)	H00f—C14—N4	109.8 (6)
N4—Fe1—N3	85.5 (4)	H00f—C14—C13	109.8 (7)
N4—Fe1—N5	83.4 (4)	H00f—C14—H00d	108.2
N6—Fe1—N3	88.5 (4)	C17—C18—C19	118.3 (13)
N6—Fe1—N5	166.2 (4)	H00K—C18—C19	120.8 (8)
N6—Fe1—N4	82.8 (4)	H00K—C18—C17	120.8 (8)
N1—Fe1—N3	177.3 (4)	C11—C10—C9	117.6 (12)
N1—Fe1—N5	90.4 (4)	H00L—C10—C9	121.2 (8)
N1—Fe1—N4	92.5 (4)	H00L—C10—C11	121.2 (7)
N1—Fe1—N6	89.4 (4)	C16—C15—N6	123.2 (12)
N2—Fe1—N3	94.0 (5)	H00M—C15—N6	118.4 (7)
N2—Fe1—N5	95.2 (4)	H00M—C15—C16	118.4 (8)
N2—Fe1—N4	178.5 (4)	C5—C6—C7	118.3 (13)
N2—Fe1—N6	98.5 (4)	H00N—C6—C7	120.8 (8)
N2—Fe1—N1	88.0 (5)	H00N—C6—C5	120.8 (8)
C7—N3—Fe1	116.0 (8)	C12—C11—C10	121.0 (12)
C3—N3—Fe1	126.8 (8)	H00O—C11—C10	119.5 (7)
C3—N3—C7	117.2 (11)	H00O—C11—C12	119.5 (8)
C9—N5—Fe1	128.0 (9)	C19—C20—N4	108.4 (9)
C13—N5—Fe1	113.7 (8)	H00g—C20—N4	110.0 (6)
C13—N5—C9	118.3 (11)	H00g—C20—C19	110.0 (7)
C8—N4—Fe1	109.5 (7)	H00h—C20—N4	110.0 (6)
C14—N4—Fe1	106.3 (7)	H00h—C20—C19	110.0 (7)
C14—N4—C8	112.2 (9)	H00h—C20—H00g	108.4
C20—N4—Fe1	106.2 (7)	C17—C16—C15	118.6 (12)
C20—N4—C8	109.7 (9)	H00Q—C16—C15	120.7 (8)
C20—N4—C14	112.6 (10)	H00Q—C16—C17	120.7 (8)
C19—N6—Fe1	113.1 (8)	C5—C4—C3	118.0 (13)
C15—N6—Fe1	128.3 (9)	H00R—C4—C3	121.0 (8)
C15—N6—C19	118.6 (11)	H00R—C4—C5	121.0 (8)
C1—N1—Fe1	164.7 (11)	C4—C5—C6	119.2 (12)
C2—N2—Fe1	169.0 (11)	H00S—C5—C6	120.4 (8)
C10—C9—N5	122.1 (12)	H00S—C5—C4	120.4 (8)
H00B—C9—N5	119.0 (7)	C16—C17—C18	119.4 (13)
H00B—C9—C10	119.0 (8)	H00T—C17—C18	120.3 (8)
C8—C7—N3	115.4 (11)	H00T—C17—C16	120.3 (8)
C6—C7—N3	123.8 (12)	C11—C12—C13	118.0 (12)
C6—C7—C8	120.7 (12)	H00U—C12—C13	121.0 (8)
N2—C2—S2	179.0 (12)	H00U—C12—C11	121.0 (8)
C4—C3—N3	123.4 (12)	C21—C26—I1	119.2 (8)
H00E—C3—N3	118.3 (7)	C25—C26—I1	120.7 (8)
H00E—C3—C4	118.3 (8)	C25—C26—C21	120.0
C7—C8—N4	113.5 (10)	C22—C21—C26	120.0
H00a—C8—N4	108.9 (6)	H00W—C21—C26	120.0
H00a—C8—C7	108.9 (7)	H00W—C21—C22	120.0
H00c—C8—N4	108.9 (6)	C24—C25—C26	120.0
H00c—C8—C7	108.9 (7)	H00X—C25—C26	120.0 (5)
H00c—C8—H00a	107.7	H00X—C25—C24	120.0 (5)
C14—C13—N5	114.4 (11)	C23—C24—C25	120.0
C12—C13—N5	123.0 (12)	H00Y—C24—C25	120.0 (5)
C12—C13—C14	122.4 (12)	H00Y—C24—C23	120.0 (5)
N1—C1—S1	178.0 (11)	C23—C22—C21	120.0
C18—C19—N6	121.9 (11)	H00Z—C22—C21	120.0 (5)
C20—C19—N6	115.1 (10)	H00Z—C22—C23	120.0 (5)
C20—C19—C18	123.0 (11)	C22—C23—C24	120.0
C13—C14—N4	109.4 (10)	H010—C23—C24	120.0 (5)
H00d—C14—N4	109.8 (6)	H010—C23—C22	120.0 (5)
H00d—C14—C13	109.8 (7)
I1—C26—C21—C22	−177.6 (3)	C9—C10—C11—C12	3.3 (16)
I1—C26—C25—C24	177.5 (3)	C7—N3—C3—C4	2.4 (13)
Fe1—N3—C7—C8	1.3 (9)	C7—C8—N4—C14	−114.8 (11)
Fe1—N3—C7—C6	175.9 (9)	C7—C8—N4—C20	119.2 (11)
Fe1—N3—C3—C4	−178.4 (11)	C7—C6—C5—C4	−0.9 (15)
Fe1—N5—C9—C10	−177.4 (11)	C3—N3—C7—C8	−179.4 (11)
Fe1—N5—C13—C14	−7.1 (9)	C3—N3—C7—C6	−4.8 (13)
Fe1—N5—C13—C12	178.8 (9)	C3—C4—C5—C6	−1.2 (15)
Fe1—N4—C8—C7	3.0 (8)	C8—N4—C14—C13	81.6 (10)
Fe1—N4—C14—C13	−38.1 (8)	C8—N4—C20—C19	−78.5 (10)
Fe1—N4—C20—C19	39.8 (8)	C8—C7—C6—C5	178.5 (13)
Fe1—N6—C19—C18	−178.7 (8)	C13—N5—C9—C10	1.2 (14)
Fe1—N6—C19—C20	2.8 (9)	C13—C14—N4—C20	−154.0 (10)
Fe1—N6—C15—C16	179.4 (11)	C13—C12—C11—C10	−2.3 (16)
N3—C7—C8—N4	−2.9 (12)	C19—N6—C15—C16	1.2 (13)
N3—C7—C6—C5	4.1 (15)	C19—C18—C17—C16	−0.3 (14)
N3—C3—C4—C5	0.5 (15)	C19—C20—N4—C14	155.8 (10)
N5—C9—C10—C11	−2.8 (15)	C14—C13—C12—C11	−173.1 (13)
N5—C13—C14—N4	30.6 (12)	C18—C19—N6—C15	−0.2 (15)
N5—C13—C12—C11	0.6 (15)	C18—C17—C16—C15	1.2 (15)
N4—C8—C7—C6	−177.7 (10)	C15—N6—C19—C20	−178.7 (12)
N4—C14—C13—C12	−155.2 (10)	C20—C19—C18—C17	178.2 (12)
N4—C20—C19—N6	−28.9 (11)	C26—C21—C22—C23	0.0 (9)
N4—C20—C19—C18	152.7 (10)	C26—C25—C24—C23	0.0 (9)
N6—C19—C18—C17	−0.1 (14)	C21—C26—C25—C24	0.0 (9)
N6—C15—C16—C17	−1.6 (16)	C21—C22—C23—C24	0.0 (9)
C9—N5—C13—C14	174.1 (11)	C25—C26—C21—C22	−0.0 (9)
C9—N5—C13—C12	−0.0 (14)	C25—C24—C23—C22	−0.0 (9)

Symmetry code: (i) −x+1, −y, −z+1.

Bis(thiocyanato-κN)[tris(pyridin-2-ylmethyl)amine-κ⁴N,N',N'',N''']iron(II) iodobenzene monosolvate (I_155K)

Crystal data

[Fe(NCS)2(C18H18N4)]·C6H5I	F(000) = 1329.481
Mr = 666.40	Dx = 1.671 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
a = 15.209 (3) Å	Cell parameters from 4171 reflections
b = 12.1403 (14) Å	θ = 2.1–22.4°
c = 15.353 (2) Å	µ = 1.92 mm^−1
β = 110.897 (18)°	T = 155 K
V = 2648.3 (8) Å^3	Plate, yellow
Z = 4	0.17 × 0.1 × 0.03 mm

Data collection

Rigaku XtaLAB Synergy-R diffractometer with a HyPix-Arc 100 detector	4681 independent reflections
Radiation source: micro-focus sealed X-ray tube, Mova (Mo) X-ray Source	2669 reflections with I ≥ 2σ(I)
Mirror monochromator	Rint = 0.175
Detector resolution: 10.0000 pixels mm^-1	θmax = 25.0°, θmin = 2.2°
ω scans	h = −18→18
Absorption correction: gaussian (CrysAlis PRO; Rigaku OD, 2025)	k = −14→14
Tmin = 0.718, Tmax = 1.000	l = −18→18
40897 measured reflections

Refinement

Refinement on F^2	33 constraints
Least-squares matrix: full	Primary atom site location: dual
R[F^2 > 2σ(F^2)] = 0.121	H-atom parameters constrained
wR(F^2) = 0.320	w = 1/[σ^2(Fo^2) + (0.1P)^2] where P = (Fo^2 + 2Fc^2)/3
S = 1.66	(Δ/σ)max = −0.001
4681 reflections	Δρmax = 1.36 e Å^−3
262 parameters	Δρmin = −1.00 e Å^−3
0 restraints

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Fe1	0.65529 (10)	0.32751 (12)	0.30784 (9)	0.0572 (5)
S2	0.4732 (2)	0.0082 (3)	0.1706 (3)	0.0857 (10)
S1	0.7518 (3)	0.3247 (3)	0.0414 (3)	0.1157 (15)
N3	0.6105 (5)	0.3409 (6)	0.4238 (5)	0.0534 (19)
N4	0.7438 (5)	0.4640 (6)	0.3846 (5)	0.055 (2)
N6	0.5676 (5)	0.4677 (6)	0.2580 (5)	0.061 (2)
N5	0.7834 (5)	0.2456 (6)	0.3924 (5)	0.0511 (19)
C7	0.6514 (6)	0.4195 (8)	0.4854 (6)	0.054 (2)
N1	0.7048 (6)	0.3434 (7)	0.1995 (7)	0.072 (3)
N2	0.5731 (6)	0.1947 (8)	0.2520 (6)	0.073 (3)
C13	0.8547 (6)	0.3136 (7)	0.4283 (5)	0.049 (2)
C19	0.6131 (7)	0.5637 (8)	0.2726 (6)	0.056 (2)
C8	0.7281 (7)	0.4842 (8)	0.4730 (6)	0.061 (3)
H00a	0.7944 (7)	0.4657 (8)	0.5319 (6)	0.073 (3)*
H00b	0.7126 (7)	0.5731 (8)	0.4769 (6)	0.073 (3)*
C3	0.5420 (8)	0.2831 (9)	0.4356 (7)	0.068 (3)
H00G	0.5090 (8)	0.2171 (9)	0.3852 (7)	0.082 (3)*
C9	0.7923 (8)	0.1399 (8)	0.4108 (6)	0.063 (3)
H00H	0.7302 (8)	0.0866 (8)	0.3794 (6)	0.075 (3)*
C15	0.4740 (7)	0.4676 (9)	0.2098 (6)	0.066 (3)
H00I	0.4360 (7)	0.3884 (9)	0.1936 (6)	0.079 (3)*
C6	0.6226 (7)	0.4449 (9)	0.5604 (7)	0.065 (3)
H00J	0.6553 (7)	0.5128 (9)	0.6089 (7)	0.078 (3)*
C14	0.8402 (7)	0.4297 (8)	0.3983 (7)	0.060 (3)
H00c	0.8534 (7)	0.4397 (8)	0.3321 (7)	0.072 (3)*
H00d	0.8909 (7)	0.4827 (8)	0.4519 (7)	0.072 (3)*
C16	0.4250 (8)	0.5640 (10)	0.1806 (6)	0.072 (3)
H00L	0.3480 (8)	0.5614 (10)	0.1444 (6)	0.087 (4)*
C18	0.5675 (8)	0.6657 (9)	0.2456 (7)	0.068 (3)
H00M	0.6072 (8)	0.7435 (9)	0.2635 (7)	0.082 (3)*
C10	0.8768 (9)	0.0909 (9)	0.4685 (7)	0.076 (3)
H00N	0.8827 (9)	0.0017 (9)	0.4830 (7)	0.091 (4)*
C20	0.7167 (7)	0.5579 (8)	0.3186 (7)	0.067 (3)
H00e	0.7431 (7)	0.6359 (8)	0.3569 (7)	0.080 (3)*
H00f	0.7495 (7)	0.5480 (8)	0.2650 (7)	0.080 (3)*
C1	0.7241 (8)	0.3374 (9)	0.1362 (9)	0.075 (3)
C2	0.5300 (8)	0.1155 (10)	0.2158 (8)	0.067 (3)
C17	0.4719 (8)	0.6660 (10)	0.1963 (7)	0.079 (3)
H00R	0.4337 (8)	0.7434 (10)	0.1701 (7)	0.095 (4)*
C11	0.9528 (8)	0.1626 (8)	0.5062 (7)	0.071 (3)
H00S	1.0214 (8)	0.1299 (8)	0.5518 (7)	0.085 (4)*
C4	0.5093 (8)	0.3012 (10)	0.5082 (7)	0.071 (3)
H00T	0.4510 (8)	0.2518 (10)	0.5144 (7)	0.085 (4)*
C12	0.9429 (7)	0.2725 (8)	0.4872 (6)	0.064 (3)
H00U	1.0031 (7)	0.3288 (8)	0.5173 (6)	0.077 (3)*
C5	0.5510 (7)	0.3811 (10)	0.5711 (8)	0.071 (3)
H00V	0.5282 (7)	0.3955 (10)	0.6308 (8)	0.086 (4)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Fe1	0.0551 (9)	0.0637 (9)	0.0453 (8)	0.0016 (7)	0.0088 (6)	0.0114 (7)
S2	0.070 (2)	0.095 (2)	0.093 (2)	−0.0114 (17)	0.0309 (18)	−0.0109 (18)
S1	0.153 (4)	0.123 (3)	0.081 (2)	0.062 (3)	0.054 (2)	0.046 (2)
N3	0.051 (5)	0.056 (5)	0.047 (4)	−0.005 (4)	0.010 (4)	−0.001 (4)
N4	0.045 (4)	0.056 (5)	0.054 (5)	−0.003 (4)	0.006 (4)	0.011 (4)
N6	0.062 (5)	0.046 (5)	0.060 (5)	0.001 (4)	0.002 (4)	−0.018 (4)
N5	0.059 (5)	0.043 (4)	0.043 (4)	−0.001 (4)	0.008 (4)	0.007 (3)
C7	0.050 (6)	0.062 (6)	0.041 (5)	0.002 (5)	0.006 (4)	0.001 (4)
N1	0.074 (6)	0.077 (6)	0.069 (6)	0.014 (5)	0.031 (5)	0.019 (5)
N2	0.068 (6)	0.086 (7)	0.059 (6)	−0.003 (5)	0.016 (5)	0.008 (5)
C13	0.058 (6)	0.043 (5)	0.032 (4)	−0.000 (5)	0.001 (4)	0.006 (4)
C19	0.057 (6)	0.063 (6)	0.033 (5)	0.014 (5)	−0.002 (4)	0.009 (4)
C8	0.062 (6)	0.065 (6)	0.047 (6)	−0.008 (5)	0.007 (5)	−0.004 (5)
C3	0.068 (7)	0.068 (7)	0.057 (6)	−0.003 (6)	0.008 (5)	0.006 (5)
C9	0.081 (8)	0.056 (6)	0.041 (5)	−0.019 (5)	0.009 (5)	0.004 (4)
C15	0.053 (6)	0.086 (8)	0.035 (5)	−0.002 (6)	−0.012 (4)	−0.022 (5)
C6	0.057 (6)	0.078 (7)	0.049 (6)	−0.001 (5)	0.004 (5)	−0.006 (5)
C14	0.065 (7)	0.066 (6)	0.046 (5)	−0.013 (5)	0.015 (5)	−0.005 (5)
C16	0.064 (7)	0.081 (8)	0.042 (6)	0.010 (6)	−0.019 (5)	−0.007 (5)
C18	0.074 (7)	0.069 (7)	0.052 (6)	0.010 (6)	0.011 (5)	0.013 (5)
C10	0.126 (10)	0.046 (6)	0.042 (5)	0.023 (7)	0.013 (6)	0.006 (5)
C20	0.072 (7)	0.057 (6)	0.061 (6)	−0.007 (5)	0.012 (6)	0.013 (5)
C1	0.075 (8)	0.066 (7)	0.082 (9)	0.015 (6)	0.026 (7)	0.019 (6)
C2	0.064 (7)	0.069 (7)	0.066 (7)	0.006 (6)	0.020 (6)	0.022 (6)
C17	0.079 (8)	0.088 (9)	0.052 (6)	0.039 (7)	0.002 (6)	0.016 (6)
C11	0.083 (8)	0.061 (7)	0.053 (6)	0.024 (6)	0.005 (5)	0.000 (5)
C4	0.064 (7)	0.097 (8)	0.059 (7)	−0.005 (6)	0.029 (6)	0.006 (6)
C12	0.063 (7)	0.059 (6)	0.050 (6)	0.023 (5)	−0.004 (5)	−0.003 (5)
C5	0.063 (7)	0.095 (8)	0.053 (6)	−0.006 (6)	0.017 (6)	−0.006 (6)

Geometric parameters (Å, º)

Fe1—N3	2.128 (8)	C8—H00b	1.1110
Fe1—N4	2.194 (8)	C3—H00G	1.1030
Fe1—N6	2.129 (8)	C3—C4	1.390 (14)
Fe1—N5	2.160 (7)	C9—H00H	1.1030
Fe1—N1	2.065 (10)	C9—C10	1.407 (14)
Fe1—N2	2.032 (10)	C15—H00I	1.1030
S2—C2	1.581 (13)	C15—C16	1.374 (14)
S1—C1	1.660 (14)	C6—H00J	1.1030
N3—C7	1.330 (11)	C6—C5	1.394 (14)
N3—C3	1.321 (12)	C14—H00c	1.1110
N4—C8	1.480 (12)	C14—H00d	1.1110
N4—C14	1.466 (12)	C16—H00L	1.1030
N4—C20	1.482 (11)	C16—C17	1.407 (15)
N6—C19	1.333 (12)	C18—H00M	1.1030
N6—C15	1.351 (12)	C18—C17	1.378 (15)
N5—C13	1.317 (11)	C10—H00N	1.1030
N5—C9	1.310 (11)	C10—C11	1.396 (15)
C7—C8	1.474 (12)	C20—H00e	1.1110
C7—C6	1.405 (13)	C20—H00f	1.1110
N1—C1	1.114 (13)	C17—H00R	1.1030
N2—C2	1.184 (13)	C11—H00S	1.1030
C13—C14	1.475 (12)	C11—C12	1.363 (13)
C13—C12	1.415 (12)	C4—H00T	1.1030
C19—C18	1.407 (13)	C4—C5	1.356 (15)
C19—C20	1.480 (13)	C12—H00U	1.1030
C8—H00a	1.1110	C5—H00V	1.1030
N4—Fe1—N3	79.1 (3)	C4—C3—H00G	118.3 (7)
N6—Fe1—N3	83.9 (3)	H00H—C9—N5	118.3 (6)
N6—Fe1—N4	77.0 (3)	C10—C9—N5	123.4 (10)
N5—Fe1—N3	91.2 (3)	C10—C9—H00H	118.3 (7)
N5—Fe1—N4	77.1 (3)	H00I—C15—N6	119.3 (6)
N5—Fe1—N6	154.1 (3)	C16—C15—N6	121.4 (10)
N1—Fe1—N3	169.9 (3)	C16—C15—H00I	119.3 (6)
N1—Fe1—N4	91.8 (3)	H00J—C6—C7	121.3 (6)
N1—Fe1—N6	89.9 (3)	C5—C6—C7	117.4 (10)
N1—Fe1—N5	91.0 (3)	C5—C6—H00J	121.3 (6)
N2—Fe1—N3	94.7 (3)	C13—C14—N4	110.3 (8)
N2—Fe1—N4	173.0 (3)	H00c—C14—N4	109.6 (5)
N2—Fe1—N6	105.7 (3)	H00c—C14—C13	109.6 (5)
N2—Fe1—N5	100.1 (3)	H00d—C14—N4	109.6 (5)
N2—Fe1—N1	94.6 (4)	H00d—C14—C13	109.6 (5)
C7—N3—Fe1	116.2 (6)	H00d—C14—H00c	108.1
C3—N3—Fe1	125.2 (7)	H00L—C16—C15	119.6 (6)
C3—N3—C7	118.4 (9)	C17—C16—C15	120.7 (9)
C8—N4—Fe1	110.4 (5)	C17—C16—H00L	119.6 (6)
C14—N4—Fe1	104.7 (6)	H00M—C18—C19	120.8 (6)
C14—N4—C8	113.3 (7)	C17—C18—C19	118.5 (10)
C20—N4—Fe1	104.2 (6)	C17—C18—H00M	120.8 (7)
C20—N4—C8	113.8 (8)	H00N—C10—C9	122.2 (7)
C20—N4—C14	109.7 (7)	C11—C10—C9	115.6 (9)
C19—N6—Fe1	114.7 (6)	C11—C10—H00N	122.2 (6)
C15—N6—Fe1	126.8 (7)	C19—C20—N4	110.6 (8)
C15—N6—C19	118.5 (8)	H00e—C20—N4	109.5 (5)
C13—N5—Fe1	113.2 (6)	H00e—C20—C19	109.5 (5)
C9—N5—Fe1	125.6 (7)	H00f—C20—N4	109.5 (5)
C9—N5—C13	121.2 (8)	H00f—C20—C19	109.5 (5)
C8—C7—N3	118.8 (8)	H00f—C20—H00e	108.1
C6—C7—N3	122.4 (9)	N1—C1—S1	178.3 (12)
C6—C7—C8	118.7 (9)	N2—C2—S2	178.2 (10)
C1—N1—Fe1	169.2 (10)	C18—C17—C16	117.6 (10)
C2—N2—Fe1	174.7 (9)	H00R—C17—C16	121.2 (6)
C14—C13—N5	117.4 (8)	H00R—C17—C18	121.2 (7)
C12—C13—N5	119.9 (8)	H00S—C11—C10	119.7 (6)
C12—C13—C14	122.6 (9)	C12—C11—C10	120.7 (10)
C18—C19—N6	123.2 (9)	C12—C11—H00S	119.7 (7)
C20—C19—N6	116.0 (8)	H00T—C4—C3	120.8 (7)
C20—C19—C18	120.8 (9)	C5—C4—C3	118.3 (10)
C7—C8—N4	115.1 (8)	C5—C4—H00T	120.8 (7)
H00a—C8—N4	108.5 (5)	C11—C12—C13	119.3 (10)
H00a—C8—C7	108.5 (5)	H00U—C12—C13	120.4 (6)
H00b—C8—N4	108.5 (5)	H00U—C12—C11	120.4 (7)
H00b—C8—C7	108.5 (5)	C4—C5—C6	120.0 (10)
H00b—C8—H00a	107.5	H00V—C5—C6	120.0 (6)
H00G—C3—N3	118.3 (6)	H00V—C5—C4	120.0 (7)
C4—C3—N3	123.4 (10)
Fe1—N3—C7—C8	−4.6 (7)	C7—N3—C3—C4	1.0 (10)
Fe1—N3—C7—C6	173.7 (6)	C7—C8—N4—C14	−123.6 (8)
Fe1—N3—C3—C4	−174.1 (8)	C7—C8—N4—C20	110.3 (8)
Fe1—N4—C8—C7	−6.5 (6)	C7—C6—C5—C4	−2.7 (11)
Fe1—N4—C14—C13	−44.5 (5)	C13—N5—C9—C10	−0.5 (10)
Fe1—N4—C20—C19	44.1 (6)	C13—C14—N4—C8	75.8 (8)
Fe1—N6—C19—C18	−179.4 (6)	C13—C14—N4—C20	−155.8 (8)
Fe1—N6—C19—C20	1.4 (7)	C13—C12—C11—C10	−0.2 (11)
Fe1—N6—C15—C16	−179.4 (8)	C19—N6—C15—C16	−3.5 (10)
Fe1—N5—C13—C14	−6.4 (7)	C19—C18—C17—C16	3.5 (11)
Fe1—N5—C13—C12	178.5 (6)	C19—C20—N4—C8	−76.2 (9)
Fe1—N5—C9—C10	−178.2 (8)	C19—C20—N4—C14	155.7 (8)
N3—C7—C8—N4	7.7 (9)	C8—C7—N3—C3	179.8 (9)
N3—C7—C6—C5	2.7 (10)	C8—C7—C6—C5	−178.9 (9)
N3—C3—C4—C5	−1.1 (12)	C3—N3—C7—C6	−1.8 (10)
N4—C8—C7—C6	−170.8 (8)	C3—C4—C5—C6	2.0 (12)
N4—C14—C13—N5	36.0 (9)	C9—N5—C13—C14	175.6 (9)
N4—C14—C13—C12	−149.0 (7)	C9—N5—C13—C12	0.5 (10)
N4—C20—C19—N6	−32.3 (10)	C9—C10—C11—C12	0.3 (11)
N4—C20—C19—C18	148.5 (8)	C15—N6—C19—C18	4.3 (11)
N6—C19—C18—C17	−4.4 (11)	C15—N6—C19—C20	−174.9 (9)
N6—C15—C16—C17	3.0 (12)	C15—C16—C17—C18	−3.0 (12)
N5—C13—C12—C11	−0.2 (10)	C14—C13—C12—C11	−175.0 (10)
N5—C9—C10—C11	0.0 (11)	C20—C19—C18—C17	174.8 (10)

Bis(thiocyanato-κN)[tris(pyridin-2-ylmethyl)amine-κ⁴N,N',N'',N''']iron(II) iodobenzene monosolvate (I_160K)

Crystal data

[Fe(NCS)2(C18H18N4)]·C6H5I	F(000) = 1329.481
Mr = 666.40	Dx = 1.642 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
a = 15.3161 (11) Å	Cell parameters from 10309 reflections
b = 12.2026 (7) Å	θ = 2.2–24.2°
c = 15.4429 (11) Å	µ = 1.89 mm^−1
β = 110.918 (8)°	T = 160 K
V = 2696.0 (3) Å^3	Plate, yellow
Z = 4	0.18 × 0.1 × 0.03 mm

Data collection

Rigaku XtaLAB Synergy-R diffractometer with a HyPix-Arc 100 detector	4771 independent reflections
Radiation source: micro-focus sealed X-ray tube, Mova (Mo) X-ray Source	3574 reflections with I ≥ 2σ(I)
Mirror monochromator	Rint = 0.056
Detector resolution: 10.0000 pixels mm^-1	θmax = 25.0°, θmin = 2.2°
ω scans	h = −18→18
Absorption correction: gaussian (CrysAlis PRO; Rigaku OD, 2025)	k = −14→14
Tmin = 0.718, Tmax = 1.000	l = −18→18
42395 measured reflections

Refinement

Refinement on F^2	33 constraints
Least-squares matrix: full	Primary atom site location: dual
R[F^2 > 2σ(F^2)] = 0.049	H-atom parameters constrained
wR(F^2) = 0.130	w = 1/[σ^2(Fo^2) + (0.0572P)^2 + 3.1937P] where P = (Fo^2 + 2Fc^2)/3
S = 1.01	(Δ/σ)max = 0.0003
4771 reflections	Δρmax = 0.80 e Å^−3
272 parameters	Δρmin = −0.87 e Å^−3
0 restraints

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Fe1	0.65484 (3)	0.32633 (4)	0.30691 (3)	0.04497 (15)
S2	0.47479 (17)	0.0081 (2)	0.1727 (2)	0.0715 (4)
S1	0.75154 (12)	0.32371 (13)	0.04114 (10)	0.1028 (5)
N3	0.60929 (19)	0.3409 (2)	0.42387 (18)	0.0428 (6)
N6	0.5673 (2)	0.4695 (2)	0.25601 (18)	0.0452 (7)
N4	0.74349 (19)	0.4625 (2)	0.38373 (18)	0.0418 (6)
N5	0.78251 (19)	0.2452 (2)	0.39199 (18)	0.0432 (7)
N1	0.7046 (2)	0.3424 (3)	0.1981 (2)	0.0578 (8)
N2	0.5730 (2)	0.1928 (3)	0.2516 (2)	0.0614 (9)
C7	0.6501 (2)	0.4199 (3)	0.4850 (2)	0.0418 (8)
C19	0.6130 (2)	0.5657 (3)	0.2736 (2)	0.0449 (8)
C13	0.8555 (2)	0.3117 (3)	0.4289 (2)	0.0424 (8)
C18	0.5675 (3)	0.6645 (3)	0.2456 (3)	0.0549 (9)
C8	0.7291 (2)	0.4827 (3)	0.4723 (2)	0.0508 (9)
C14	0.8404 (2)	0.4295 (3)	0.3998 (3)	0.0463 (8)
C10	0.8784 (3)	0.0925 (3)	0.4679 (3)	0.0604 (10)
C3	0.5406 (2)	0.2841 (3)	0.4356 (3)	0.0522 (9)
C9	0.7936 (3)	0.1379 (3)	0.4108 (2)	0.0514 (9)
C6	0.6226 (3)	0.4434 (3)	0.5600 (2)	0.0537 (9)
C2	0.5318 (3)	0.1143 (4)	0.2179 (3)	0.0539 (9)
C15	0.4750 (3)	0.4694 (3)	0.2113 (2)	0.0552 (10)
C1	0.7241 (3)	0.3357 (3)	0.1325 (3)	0.0580 (10)
C16	0.4250 (3)	0.5649 (4)	0.1800 (3)	0.0631 (11)
C20	0.7171 (2)	0.5577 (3)	0.3209 (3)	0.0494 (9)
C12	0.9428 (3)	0.2735 (3)	0.4870 (2)	0.0507 (9)
C11	0.9536 (3)	0.1618 (3)	0.5060 (3)	0.0603 (10)
C17	0.4721 (3)	0.6645 (3)	0.1963 (3)	0.0617 (11)
C4	0.5092 (3)	0.3026 (4)	0.5077 (3)	0.0617 (10)
C5	0.5510 (3)	0.3830 (4)	0.5711 (3)	0.0618 (10)
H00J	0.5070 (2)	0.2188 (3)	0.3853 (3)	0.0626 (11)*
H00U	0.4513 (3)	0.2536 (4)	0.5143 (3)	0.0741 (12)*
H00V	0.5278 (3)	0.3990 (4)	0.6299 (3)	0.0742 (12)*
H00L	0.6574 (3)	0.5090 (3)	0.6094 (2)	0.0644 (11)*
H00N	0.4373 (3)	0.3906 (3)	0.1988 (2)	0.0663 (12)*
H00P	0.3488 (3)	0.5621 (4)	0.1427 (3)	0.0757 (13)*
H00T	0.4345 (3)	0.7418 (3)	0.1705 (3)	0.0740 (13)*
H00F	0.6066 (3)	0.7423 (3)	0.2623 (3)	0.0659 (11)*
H00K	0.7332 (3)	0.0830 (3)	0.3800 (2)	0.0617 (11)*
H00I	0.8851 (3)	0.0037 (3)	0.4820 (3)	0.0725 (12)*
H00S	1.0217 (3)	0.1289 (3)	0.5512 (3)	0.0724 (12)*
H00R	1.0017 (3)	0.3306 (3)	0.5171 (2)	0.0608 (11)*
H00c	0.8555 (2)	0.4413 (3)	0.3352 (3)	0.0556 (10)*
H00d	0.8892 (2)	0.4820 (3)	0.4547 (3)	0.0556 (10)*
H00a	0.7947 (2)	0.4618 (3)	0.5303 (2)	0.0609 (10)*
H00b	0.7162 (2)	0.5716 (3)	0.4774 (2)	0.0609 (10)*
H00e	0.7437 (2)	0.6338 (3)	0.3611 (3)	0.0592 (11)*
H00g	0.7502 (2)	0.5502 (3)	0.2678 (3)	0.0592 (11)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Fe1	0.0430 (3)	0.0481 (3)	0.0397 (3)	0.0020 (2)	0.0097 (2)	0.0095 (2)
S2	0.0562 (6)	0.0765 (8)	0.0881 (9)	−0.0108 (6)	0.0335 (6)	−0.0114 (7)
S1	0.1426 (13)	0.1101 (11)	0.0693 (8)	0.0635 (10)	0.0545 (9)	0.0419 (8)
N3	0.0431 (15)	0.0470 (16)	0.0355 (14)	−0.0041 (13)	0.0107 (12)	−0.0040 (12)
N6	0.0492 (17)	0.0429 (17)	0.0355 (15)	0.0023 (13)	0.0052 (13)	−0.0019 (12)
N4	0.0439 (15)	0.0379 (15)	0.0378 (15)	−0.0038 (12)	0.0075 (12)	0.0061 (12)
N5	0.0494 (17)	0.0411 (16)	0.0331 (14)	−0.0023 (13)	0.0072 (12)	0.0036 (12)
N1	0.063 (2)	0.0523 (19)	0.057 (2)	0.0085 (15)	0.0204 (17)	0.0121 (16)
N2	0.056 (2)	0.072 (2)	0.0525 (19)	−0.0029 (18)	0.0151 (16)	0.0025 (17)
C7	0.0401 (18)	0.0463 (19)	0.0340 (17)	0.0021 (15)	0.0071 (14)	0.0001 (14)
C19	0.052 (2)	0.0382 (19)	0.0377 (18)	0.0023 (16)	0.0075 (15)	0.0049 (14)
C13	0.0416 (19)	0.0413 (19)	0.0390 (17)	−0.0039 (15)	0.0080 (15)	0.0007 (14)
C18	0.064 (2)	0.042 (2)	0.051 (2)	0.0100 (18)	0.0125 (18)	0.0073 (16)
C8	0.051 (2)	0.052 (2)	0.044 (2)	−0.0070 (17)	0.0107 (16)	−0.0051 (16)
C14	0.0417 (19)	0.0437 (19)	0.050 (2)	−0.0081 (15)	0.0121 (16)	0.0039 (16)
C10	0.085 (3)	0.041 (2)	0.046 (2)	0.009 (2)	0.012 (2)	0.0043 (17)
C3	0.046 (2)	0.062 (2)	0.048 (2)	−0.0132 (18)	0.0160 (17)	−0.0047 (17)
C9	0.071 (3)	0.040 (2)	0.0404 (19)	−0.0070 (18)	0.0157 (18)	−0.0017 (15)
C6	0.053 (2)	0.061 (2)	0.043 (2)	0.0011 (18)	0.0127 (17)	−0.0063 (17)
C2	0.047 (2)	0.066 (3)	0.048 (2)	−0.006 (2)	0.0168 (17)	−0.0035 (19)
C15	0.049 (2)	0.060 (2)	0.042 (2)	0.0035 (18)	−0.0022 (16)	−0.0096 (17)
C1	0.064 (2)	0.054 (2)	0.050 (2)	0.0138 (19)	0.013 (2)	0.0165 (19)
C16	0.056 (2)	0.074 (3)	0.044 (2)	0.016 (2)	−0.0004 (18)	−0.0056 (19)
C20	0.051 (2)	0.0390 (19)	0.051 (2)	−0.0063 (16)	0.0100 (17)	0.0069 (15)
C12	0.049 (2)	0.051 (2)	0.045 (2)	0.0085 (17)	0.0090 (16)	−0.0003 (16)
C11	0.066 (3)	0.056 (2)	0.048 (2)	0.016 (2)	0.0069 (19)	−0.0022 (18)
C17	0.064 (3)	0.063 (3)	0.047 (2)	0.019 (2)	0.0066 (19)	0.0053 (19)
C4	0.054 (2)	0.072 (3)	0.066 (3)	−0.005 (2)	0.031 (2)	0.002 (2)
C5	0.061 (2)	0.078 (3)	0.053 (2)	0.003 (2)	0.028 (2)	−0.002 (2)

Geometric parameters (Å, º)

Fe1—N3	2.163 (3)	C18—H00F	1.1030
Fe1—N6	2.172 (3)	C8—H00a	1.1110
Fe1—N4	2.205 (3)	C8—H00b	1.1110
Fe1—N5	2.167 (3)	C14—H00c	1.1110
Fe1—N1	2.088 (4)	C14—H00d	1.1110
Fe1—N2	2.048 (4)	C10—C9	1.398 (5)
S2—C2	1.580 (5)	C10—C11	1.379 (6)
S1—C1	1.616 (5)	C10—H00I	1.1030
N3—C7	1.338 (4)	C3—C4	1.381 (5)
N3—C3	1.325 (4)	C3—H00J	1.1030
N6—C19	1.344 (4)	C9—H00K	1.1030
N6—C15	1.333 (4)	C6—C5	1.384 (5)
N4—C8	1.482 (4)	C6—H00L	1.1030
N4—C14	1.471 (4)	C15—C16	1.384 (5)
N4—C20	1.474 (4)	C15—H00N	1.1030
N5—C13	1.334 (4)	C16—C17	1.390 (6)
N5—C9	1.339 (4)	C16—H00P	1.1030
N1—C1	1.156 (5)	C20—H00e	1.1110
N2—C2	1.162 (5)	C20—H00g	1.1110
C7—C8	1.503 (5)	C12—C11	1.392 (5)
C7—C6	1.396 (5)	C12—H00R	1.1030
C19—C18	1.383 (5)	C11—H00S	1.1030
C19—C20	1.501 (5)	C17—H00T	1.1030
C13—C14	1.499 (5)	C4—C5	1.372 (6)
C13—C12	1.397 (5)	C4—H00U	1.1030
C18—C17	1.385 (5)	C5—H00V	1.1030
N6—Fe1—N3	83.93 (10)	H00b—C8—H00a	107.5
N4—Fe1—N3	78.98 (10)	C13—C14—N4	110.6 (3)
N4—Fe1—N6	76.72 (10)	H00c—C14—N4	109.53 (17)
N5—Fe1—N3	91.24 (10)	H00c—C14—C13	109.53 (19)
N5—Fe1—N6	153.37 (11)	H00d—C14—N4	109.53 (18)
N5—Fe1—N4	76.65 (10)	H00d—C14—C13	109.53 (18)
N1—Fe1—N3	169.58 (12)	H00d—C14—H00c	108.1
N1—Fe1—N6	89.35 (11)	C11—C10—C9	118.2 (4)
N1—Fe1—N4	91.74 (12)	H00I—C10—C9	120.9 (2)
N1—Fe1—N5	91.22 (11)	H00I—C10—C11	120.9 (2)
N2—Fe1—N3	94.68 (12)	C4—C3—N3	123.1 (4)
N2—Fe1—N6	106.40 (12)	H00J—C3—N3	118.4 (2)
N2—Fe1—N4	172.71 (12)	H00J—C3—C4	118.4 (2)
N2—Fe1—N5	100.07 (12)	C10—C9—N5	122.8 (4)
N2—Fe1—N1	94.86 (13)	H00K—C9—N5	118.6 (2)
C7—N3—Fe1	116.1 (2)	H00K—C9—C10	118.6 (2)
C3—N3—Fe1	125.4 (2)	C5—C6—C7	118.8 (4)
C3—N3—C7	118.4 (3)	H00L—C6—C7	120.6 (2)
C19—N6—Fe1	114.8 (2)	H00L—C6—C5	120.6 (2)
C15—N6—Fe1	126.2 (2)	N2—C2—S2	179.2 (4)
C15—N6—C19	119.0 (3)	C16—C15—N6	122.2 (4)
C8—N4—Fe1	110.9 (2)	H00N—C15—N6	118.9 (2)
C14—N4—Fe1	105.9 (2)	H00N—C15—C16	118.9 (2)
C14—N4—C8	111.3 (3)	N1—C1—S1	178.9 (4)
C20—N4—Fe1	105.54 (19)	C17—C16—C15	119.1 (4)
C20—N4—C8	112.4 (3)	H00P—C16—C15	120.4 (2)
C20—N4—C14	110.5 (3)	H00P—C16—C17	120.4 (2)
C13—N5—Fe1	114.8 (2)	C19—C20—N4	111.5 (3)
C9—N5—Fe1	126.6 (2)	H00e—C20—N4	109.33 (18)
C9—N5—C13	118.7 (3)	H00e—C20—C19	109.33 (19)
C1—N1—Fe1	168.8 (3)	H00g—C20—N4	109.33 (19)
C2—N2—Fe1	174.9 (3)	H00g—C20—C19	109.3 (2)
C8—C7—N3	118.1 (3)	H00g—C20—H00e	108.0
C6—C7—N3	122.0 (3)	C11—C12—C13	118.4 (4)
C6—C7—C8	119.9 (3)	H00R—C12—C13	120.8 (2)
C18—C19—N6	122.0 (3)	H00R—C12—C11	120.8 (2)
C20—C19—N6	115.3 (3)	C12—C11—C10	119.5 (4)
C20—C19—C18	122.6 (3)	H00S—C11—C10	120.3 (2)
C14—C13—N5	116.0 (3)	H00S—C11—C12	120.3 (2)
C12—C13—N5	122.4 (3)	C16—C17—C18	118.5 (4)
C12—C13—C14	121.5 (3)	H00T—C17—C18	120.8 (2)
C17—C18—C19	119.1 (4)	H00T—C17—C16	120.8 (2)
H00F—C18—C19	120.4 (2)	C5—C4—C3	119.0 (4)
H00F—C18—C17	120.4 (2)	H00U—C4—C3	120.5 (2)
C7—C8—N4	115.3 (3)	H00U—C4—C5	120.5 (2)
H00a—C8—N4	108.45 (18)	C4—C5—C6	118.8 (4)
H00a—C8—C7	108.45 (18)	H00V—C5—C6	120.6 (2)
H00b—C8—N4	108.45 (18)	H00V—C5—C4	120.6 (2)
H00b—C8—C7	108.45 (19)
Fe1—N3—C7—C8	−5.9 (3)	C7—N3—C3—C4	0.1 (4)
Fe1—N3—C7—C6	175.3 (2)	C7—C8—N4—C14	−125.9 (3)
Fe1—N3—C3—C4	−174.6 (3)	C7—C8—N4—C20	109.6 (3)
Fe1—N6—C19—C18	179.8 (2)	C7—C6—C5—C4	−0.4 (4)
Fe1—N6—C19—C20	3.0 (2)	C19—N6—C15—C16	1.9 (4)
Fe1—N6—C15—C16	−178.9 (3)	C19—C18—C17—C16	2.6 (4)
Fe1—N4—C8—C7	−8.3 (2)	C19—C20—N4—C8	−77.7 (3)
Fe1—N4—C14—C13	−43.0 (2)	C19—C20—N4—C14	157.3 (3)
Fe1—N4—C20—C19	43.2 (2)	C13—N5—C9—C10	0.3 (4)
Fe1—N5—C13—C14	−4.9 (2)	C13—C14—N4—C8	77.6 (3)
Fe1—N5—C13—C12	178.7 (2)	C13—C14—N4—C20	−156.8 (3)
Fe1—N5—C9—C10	−178.9 (3)	C13—C12—C11—C10	−0.5 (4)
N3—C7—C8—N4	9.7 (3)	C18—C19—N6—C15	−0.9 (4)
N3—C7—C6—C5	0.0 (4)	C18—C17—C16—C15	−1.7 (5)
N3—C3—C4—C5	−0.5 (5)	C8—C7—N3—C3	178.9 (3)
N6—C19—C18—C17	−1.4 (4)	C8—C7—C6—C5	−178.7 (3)
N6—C19—C20—N4	−32.3 (3)	C14—C13—N5—C9	175.8 (3)
N6—C15—C16—C17	−0.6 (4)	C14—C13—C12—C11	−175.5 (4)
N4—C8—C7—C6	−171.5 (3)	C3—N3—C7—C6	0.1 (4)
N4—C14—C13—N5	33.5 (3)	C3—C4—C5—C6	0.6 (5)
N4—C14—C13—C12	−150.1 (3)	C9—N5—C13—C12	−0.6 (4)
N4—C20—C19—C18	150.8 (3)	C9—C10—C11—C12	0.2 (4)
N5—C13—C12—C11	0.7 (4)	C15—N6—C19—C20	−177.7 (3)
N5—C9—C10—C11	−0.1 (4)	C20—C19—C18—C17	175.3 (4)

Bis(thiocyanato-κN)[tris(pyridin-2-ylmethyl)amine-κ⁴N,N',N'',N''']iron(II) iodobenzene monosolvate (I_170K)

Crystal data

[Fe(NCS)2(C18H18N4)]·C6H5I	F(000) = 1329.481
Mr = 666.40	Dx = 1.635 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
a = 15.3571 (5) Å	Cell parameters from 11957 reflections
b = 12.2072 (3) Å	θ = 2.2–25.0°
c = 15.4611 (5) Å	µ = 1.88 mm^−1
β = 110.885 (4)°	T = 170 K
V = 2708.01 (16) Å^3	Plate, yellow
Z = 4	0.17 × 0.1 × 0.03 mm

Data collection

Rigaku XtaLAB Synergy-R diffractometer with a HyPix-Arc 100 detector	4803 independent reflections
Radiation source: micro-focus sealed X-ray tube, Mova (Mo) X-ray Source	3777 reflections with I ≥ 2σ(I)
Mirror monochromator	Rint = 0.043
Detector resolution: 10.0000 pixels mm^-1	θmax = 25.0°, θmin = 2.2°
ω scans	h = −18→18
Absorption correction: gaussian (CrysAlis PRO; Rigaku OD, 2025)	k = −14→14
Tmin = 0.781, Tmax = 1.000	l = −18→18
42884 measured reflections

Refinement

Refinement on F^2	33 constraints
Least-squares matrix: full	Primary atom site location: dual
R[F^2 > 2σ(F^2)] = 0.034	H-atom parameters constrained
wR(F^2) = 0.073	w = 1/[σ^2(Fo^2) + (0.0216P)^2 + 1.9164P] where P = (Fo^2 + 2Fc^2)/3
S = 1.01	(Δ/σ)max = 0.007
4803 reflections	Δρmax = 0.67 e Å^−3
282 parameters	Δρmin = −0.64 e Å^−3
0 restraints

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Fe1	0.34580 (2)	0.32506 (3)	0.69406 (2)	0.03880 (9)
S2	0.52589 (11)	0.00588 (13)	0.82839 (13)	0.0645 (2)
S1	0.24948 (15)	0.32347 (17)	0.95958 (12)	0.0999 (4)
N3	0.39070 (12)	0.34079 (15)	0.57594 (12)	0.0389 (4)
N6	0.43298 (13)	0.46954 (15)	0.74386 (12)	0.0404 (4)
N4	0.25694 (12)	0.46236 (14)	0.61651 (12)	0.0368 (4)
N5	0.21726 (12)	0.24420 (14)	0.60833 (12)	0.0379 (4)
N2	0.42752 (15)	0.19089 (19)	0.74845 (14)	0.0560 (6)
N1	0.29609 (15)	0.34192 (16)	0.80323 (15)	0.0519 (5)
C7	0.35016 (15)	0.41977 (18)	0.51545 (15)	0.0379 (5)
C19	0.38730 (16)	0.56551 (18)	0.72611 (15)	0.0409 (5)
C13	0.14427 (15)	0.31134 (18)	0.57170 (15)	0.0384 (5)
C18	0.43221 (18)	0.6648 (2)	0.75372 (16)	0.0496 (6)
C8	0.27114 (16)	0.4822 (2)	0.52803 (16)	0.0463 (6)
C9	0.20515 (18)	0.13717 (19)	0.58899 (16)	0.0462 (6)
C14	0.16008 (15)	0.42965 (18)	0.60028 (17)	0.0440 (6)
C10	0.12093 (19)	0.0932 (2)	0.53230 (17)	0.0538 (7)
C2	0.46900 (17)	0.1129 (2)	0.78267 (17)	0.0481 (6)
C6	0.37735 (17)	0.4435 (2)	0.44079 (17)	0.0510 (6)
C15	0.52547 (17)	0.4705 (2)	0.78910 (16)	0.0519 (6)
C1	0.27660 (17)	0.3349 (2)	0.86876 (18)	0.0509 (6)
C20	0.28341 (16)	0.55805 (18)	0.67894 (17)	0.0468 (6)
C12	0.05762 (16)	0.2737 (2)	0.51324 (16)	0.0463 (6)
C16	0.57470 (19)	0.5665 (2)	0.81989 (17)	0.0592 (7)
C3	0.46012 (17)	0.2834 (2)	0.56456 (17)	0.0487 (6)
C11	0.04587 (18)	0.1629 (2)	0.49424 (17)	0.0536 (6)
C17	0.52732 (19)	0.6654 (2)	0.80256 (17)	0.0576 (7)
C4	0.49136 (19)	0.3018 (2)	0.49247 (19)	0.0598 (7)
C5	0.44883 (19)	0.3832 (2)	0.42905 (19)	0.0597 (7)
H00R	0.49382 (17)	0.2185 (2)	0.61502 (17)	0.0584 (7)*
H00U	0.54889 (19)	0.2529 (2)	0.48551 (19)	0.0717 (9)*
H00V	0.47148 (19)	0.3998 (2)	0.37017 (19)	0.0716 (9)*
H00L	0.34257 (17)	0.5092 (2)	0.39168 (17)	0.0612 (8)*
H00M	0.56362 (17)	0.3921 (2)	0.80222 (16)	0.0623 (8)*
H00Q	0.65064 (19)	0.5643 (2)	0.85772 (17)	0.0710 (9)*
H00T	0.56463 (19)	0.7431 (2)	0.82718 (17)	0.0691 (8)*
H00F	0.39279 (18)	0.7423 (2)	0.73706 (16)	0.0595 (7)*
H00H	0.26485 (18)	0.08149 (19)	0.61953 (16)	0.0554 (7)*
H00J	0.11386 (19)	0.0045 (2)	0.51781 (17)	0.0646 (8)*
H00S	−0.02234 (18)	0.1306 (2)	0.44938 (17)	0.0643 (8)*
H00P	−0.00061 (16)	0.3313 (2)	0.48265 (16)	0.0555 (7)*
H00e	0.25719 (16)	0.63401 (18)	0.63844 (17)	0.0561 (7)*
H00g	0.25035 (16)	0.55126 (18)	0.73199 (17)	0.0561 (7)*
H00a	0.20579 (16)	0.4608 (2)	0.47025 (16)	0.0556 (7)*
H00b	0.28366 (16)	0.5711 (2)	0.52261 (16)	0.0556 (7)*
H00c	0.14477 (15)	0.44231 (18)	0.66459 (17)	0.0528 (7)*
H00d	0.11174 (15)	0.48199 (18)	0.54517 (17)	0.0528 (7)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Fe1	0.03765 (17)	0.03971 (18)	0.03556 (17)	−0.00027 (15)	0.00880 (13)	−0.00604 (15)
S2	0.0509 (4)	0.0626 (5)	0.0863 (6)	0.0126 (3)	0.0321 (4)	0.0158 (4)
S1	0.1429 (9)	0.1084 (7)	0.0660 (5)	−0.0670 (7)	0.0588 (6)	−0.0423 (5)
N3	0.0372 (10)	0.0411 (11)	0.0363 (10)	0.0024 (8)	0.0107 (8)	−0.0006 (9)
N6	0.0430 (11)	0.0372 (11)	0.0343 (10)	−0.0016 (9)	0.0056 (9)	0.0020 (8)
N4	0.0344 (10)	0.0344 (10)	0.0378 (10)	0.0031 (8)	0.0083 (8)	−0.0029 (8)
N5	0.0429 (11)	0.0321 (10)	0.0340 (10)	0.0012 (8)	0.0077 (8)	−0.0030 (8)
N2	0.0534 (13)	0.0610 (15)	0.0479 (12)	0.0079 (11)	0.0111 (10)	0.0030 (11)
N1	0.0594 (13)	0.0478 (12)	0.0508 (13)	−0.0068 (10)	0.0222 (11)	−0.0107 (10)
C7	0.0363 (12)	0.0392 (12)	0.0329 (12)	−0.0018 (10)	0.0058 (10)	−0.0002 (10)
C19	0.0458 (13)	0.0357 (13)	0.0358 (12)	−0.0036 (10)	0.0080 (10)	−0.0043 (10)
C13	0.0378 (12)	0.0358 (12)	0.0372 (12)	0.0002 (10)	0.0080 (10)	−0.0025 (10)
C18	0.0581 (16)	0.0395 (14)	0.0465 (14)	−0.0093 (12)	0.0129 (12)	−0.0095 (11)
C8	0.0456 (14)	0.0449 (14)	0.0430 (14)	0.0080 (11)	0.0091 (11)	0.0042 (11)
C9	0.0604 (16)	0.0359 (13)	0.0374 (13)	0.0056 (11)	0.0116 (12)	0.0026 (10)
C14	0.0361 (12)	0.0402 (13)	0.0529 (15)	0.0064 (10)	0.0126 (11)	−0.0051 (11)
C10	0.0702 (18)	0.0384 (14)	0.0439 (14)	−0.0094 (13)	0.0094 (13)	−0.0025 (11)
C2	0.0410 (14)	0.0566 (17)	0.0467 (14)	0.0041 (12)	0.0157 (11)	0.0046 (13)
C6	0.0507 (15)	0.0595 (16)	0.0407 (14)	−0.0037 (12)	0.0137 (12)	0.0068 (12)
C15	0.0429 (14)	0.0551 (16)	0.0462 (14)	−0.0015 (12)	0.0018 (11)	0.0100 (12)
C1	0.0552 (15)	0.0513 (15)	0.0450 (15)	−0.0136 (12)	0.0166 (12)	−0.0141 (12)
C20	0.0463 (14)	0.0352 (12)	0.0530 (15)	0.0029 (10)	0.0107 (12)	−0.0106 (11)
C12	0.0410 (13)	0.0445 (14)	0.0460 (14)	−0.0066 (11)	0.0067 (11)	0.0003 (11)
C16	0.0498 (16)	0.0679 (19)	0.0457 (15)	−0.0171 (14)	−0.0003 (12)	0.0024 (13)
C3	0.0445 (14)	0.0516 (15)	0.0505 (15)	0.0082 (11)	0.0177 (12)	−0.0001 (12)
C11	0.0539 (16)	0.0502 (16)	0.0469 (14)	−0.0152 (13)	0.0060 (12)	−0.0011 (12)
C17	0.0597 (17)	0.0549 (17)	0.0487 (15)	−0.0215 (14)	0.0075 (13)	−0.0078 (13)
C4	0.0525 (16)	0.0706 (19)	0.0635 (18)	0.0050 (14)	0.0296 (14)	−0.0038 (15)
C5	0.0587 (17)	0.0764 (19)	0.0513 (16)	−0.0025 (15)	0.0287 (14)	0.0019 (14)

Geometric parameters (Å, º)

Fe1—N3	2.1783 (19)	C18—H00F	1.1030
Fe1—N6	2.1820 (18)	C8—H00a	1.1110
Fe1—N4	2.2232 (18)	C8—H00b	1.1110
Fe1—N5	2.1824 (18)	C9—C10	1.386 (3)
Fe1—N2	2.052 (2)	C9—H00H	1.1030
Fe1—N1	2.096 (2)	C14—H00c	1.1110
S2—C2	1.590 (3)	C14—H00d	1.1110
S1—C1	1.607 (3)	C10—C11	1.384 (4)
N3—C7	1.333 (3)	C10—H00J	1.1030
N3—C3	1.339 (3)	C6—C5	1.386 (4)
N6—C19	1.343 (3)	C6—H00L	1.1030
N6—C15	1.341 (3)	C15—C16	1.384 (3)
N4—C8	1.480 (3)	C15—H00M	1.1030
N4—C14	1.473 (3)	C20—H00e	1.1110
N4—C20	1.477 (3)	C20—H00g	1.1110
N5—C13	1.340 (3)	C12—C11	1.381 (3)
N5—C9	1.338 (3)	C12—H00P	1.1030
N2—C2	1.163 (3)	C16—C17	1.386 (4)
N1—C1	1.157 (3)	C16—H00Q	1.1030
C7—C8	1.503 (3)	C3—C4	1.380 (4)
C7—C6	1.391 (3)	C3—H00R	1.1030
C19—C18	1.385 (3)	C11—H00S	1.1030
C19—C20	1.502 (3)	C17—H00T	1.1030
C13—C14	1.505 (3)	C4—C5	1.385 (4)
C13—C12	1.394 (3)	C4—H00U	1.1030
C18—C17	1.385 (3)	C5—H00V	1.1030
N6—Fe1—N3	83.50 (7)	H00b—C8—H00a	107.5
N4—Fe1—N3	78.36 (7)	C10—C9—N5	122.9 (2)
N4—Fe1—N6	76.25 (7)	H00H—C9—N5	118.55 (13)
N5—Fe1—N3	91.08 (7)	H00H—C9—C10	118.55 (15)
N5—Fe1—N6	152.66 (7)	C13—C14—N4	110.96 (18)
N5—Fe1—N4	76.41 (6)	H00c—C14—N4	109.45 (12)
N2—Fe1—N3	94.81 (8)	H00c—C14—C13	109.45 (13)
N2—Fe1—N6	106.97 (8)	H00d—C14—N4	109.45 (12)
N2—Fe1—N4	172.19 (8)	H00d—C14—C13	109.45 (12)
N2—Fe1—N5	100.17 (8)	H00d—C14—H00c	108.0
N1—Fe1—N3	168.96 (7)	C11—C10—C9	118.6 (2)
N1—Fe1—N6	89.44 (7)	H00J—C10—C9	120.70 (15)
N1—Fe1—N4	91.75 (8)	H00J—C10—C11	120.70 (14)
N1—Fe1—N5	91.33 (7)	N2—C2—S2	179.3 (2)
N1—Fe1—N2	95.36 (8)	C5—C6—C7	119.0 (2)
C7—N3—Fe1	116.35 (15)	H00L—C6—C7	120.51 (14)
C3—N3—Fe1	124.67 (16)	H00L—C6—C5	120.51 (16)
C3—N3—C7	118.8 (2)	C16—C15—N6	122.3 (2)
C19—N6—Fe1	115.03 (14)	H00M—C15—N6	118.87 (14)
C15—N6—Fe1	126.41 (16)	H00M—C15—C16	118.87 (16)
C15—N6—C19	118.6 (2)	N1—C1—S1	179.2 (2)
C8—N4—Fe1	110.95 (13)	C19—C20—N4	111.25 (18)
C14—N4—Fe1	106.02 (13)	H00e—C20—N4	109.38 (12)
C14—N4—C8	111.08 (18)	H00e—C20—C19	109.38 (13)
C20—N4—Fe1	105.71 (13)	H00g—C20—N4	109.38 (13)
C20—N4—C8	112.20 (18)	H00g—C20—C19	109.38 (13)
C20—N4—C14	110.58 (17)	H00g—C20—H00e	108.0
C13—N5—Fe1	114.79 (14)	C11—C12—C13	118.9 (2)
C9—N5—Fe1	126.92 (16)	H00P—C12—C13	120.56 (14)
C9—N5—C13	118.3 (2)	H00P—C12—C11	120.56 (15)
C2—N2—Fe1	174.7 (2)	C17—C16—C15	119.1 (2)
C1—N1—Fe1	168.5 (2)	H00Q—C16—C15	120.44 (16)
C8—C7—N3	118.2 (2)	H00Q—C16—C17	120.44 (15)
C6—C7—N3	122.0 (2)	C4—C3—N3	122.9 (2)
C6—C7—C8	119.8 (2)	H00R—C3—N3	118.55 (14)
C18—C19—N6	122.3 (2)	H00R—C3—C4	118.55 (16)
C20—C19—N6	115.69 (19)	C12—C11—C10	119.1 (2)
C20—C19—C18	121.9 (2)	H00S—C11—C10	120.47 (14)
C14—C13—N5	116.09 (19)	H00S—C11—C12	120.47 (15)
C12—C13—N5	122.3 (2)	C16—C17—C18	118.7 (2)
C12—C13—C14	121.6 (2)	H00T—C17—C18	120.65 (15)
C17—C18—C19	119.0 (2)	H00T—C17—C16	120.65 (15)
H00F—C18—C19	120.49 (14)	C5—C4—C3	118.5 (3)
H00F—C18—C17	120.49 (15)	H00U—C4—C3	120.76 (16)
C7—C8—N4	115.37 (18)	H00U—C4—C5	120.76 (16)
H00a—C8—N4	108.43 (11)	C4—C5—C6	118.9 (2)
H00a—C8—C7	108.43 (12)	H00V—C5—C6	120.55 (16)
H00b—C8—N4	108.43 (12)	H00V—C5—C4	120.55 (16)
H00b—C8—C7	108.43 (13)
Fe1—N3—C7—C8	−6.35 (17)	C7—N3—C3—C4	−0.4 (2)
Fe1—N3—C7—C6	175.28 (15)	C7—C8—N4—C14	−126.33 (19)
Fe1—N3—C3—C4	−174.70 (19)	C7—C8—N4—C20	109.3 (2)
Fe1—N6—C19—C18	179.44 (16)	C7—C6—C5—C4	−0.5 (3)
Fe1—N6—C19—C20	2.69 (17)	C19—N6—C15—C16	1.6 (2)
Fe1—N6—C15—C16	−178.5 (2)	C19—C18—C17—C16	1.7 (3)
Fe1—N4—C8—C7	−8.66 (14)	C19—C20—N4—C8	−78.0 (2)
Fe1—N4—C14—C13	−42.64 (13)	C19—C20—N4—C14	157.4 (2)
Fe1—N4—C20—C19	43.03 (14)	C13—N5—C9—C10	0.6 (2)
Fe1—N5—C13—C14	−4.08 (16)	C13—C14—N4—C8	78.0 (2)
Fe1—N5—C13—C12	178.23 (16)	C13—C14—N4—C20	−156.77 (19)
Fe1—N5—C9—C10	−178.87 (19)	C13—C12—C11—C10	−1.3 (3)
N3—C7—C8—N4	10.3 (2)	C18—C19—N6—C15	−0.7 (3)
N3—C7—C6—C5	−0.1 (3)	C18—C17—C16—C15	−0.9 (3)
N3—C3—C4—C5	−0.1 (3)	C8—C7—N3—C3	178.9 (2)
N6—C19—C18—C17	−1.0 (3)	C8—C7—C6—C5	−178.4 (2)
N6—C19—C20—N4	−32.1 (2)	C9—N5—C13—C14	176.4 (2)
N6—C15—C16—C17	−0.8 (3)	C9—N5—C13—C12	−1.3 (2)
N4—C8—C7—C6	−171.31 (19)	C9—C10—C11—C12	0.6 (3)
N4—C14—C13—N5	32.8 (2)	C14—C13—C12—C11	−175.9 (2)
N4—C14—C13—C12	−149.53 (19)	C6—C7—N3—C3	0.5 (3)
N4—C20—C19—C18	151.16 (19)	C6—C5—C4—C3	0.6 (3)
N5—C13—C12—C11	1.7 (3)	C15—N6—C19—C20	−177.4 (2)
N5—C9—C10—C11	−0.3 (3)	C20—C19—C18—C17	175.6 (2)

Bis(thiocyanato-κN)[tris(pyridin-2-ylmethyl)amine-κ⁴N,N',N'',N''']iron(II)–iodobenzene (4/1) (I_200K)

Crystal data

[Fe(NCS)2(C18H18N4)]1.33·0.33C6H5I	F(000) = 954.913
Mr = 616.51	Dx = 1.125 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
a = 15.4065 (6) Å	Cell parameters from 11403 reflections
b = 12.2289 (3) Å	θ = 2.2–24.9°
c = 15.5023 (6) Å	µ = 0.72 mm^−1
β = 110.846 (4)°	T = 200 K
V = 2729.52 (18) Å^3	Block, yellow
Z = 3	0.17 × 0.09 × 0.02 × 0.04 (radius) mm

Data collection

Rigaku XtaLAB Synergy-R diffractometer with a HyPix-Arc 100 detector	4841 independent reflections
Radiation source: micro-focus sealed X-ray tube, Mova (Mo) X-ray Source	3722 reflections with I ≥ 2σ(I)
Mirror monochromator	Rint = 0.047
Detector resolution: 10.0000 pixels mm^-1	θmax = 25.0°, θmin = 2.2°
ω scans	h = −18→18
Absorption correction: for a sphere (CrysAlis PRO; Rigaku OD, 2025)	k = −14→14
Tmin = 0.892, Tmax = 0.892	l = −18→18
43400 measured reflections

Refinement

Refinement on F^2	33 constraints
Least-squares matrix: full	Primary atom site location: dual
R[F^2 > 2σ(F^2)] = 0.032	H-atom parameters constrained
wR(F^2) = 0.080	w = 1/[σ^2(Fo^2) + (0.0353P)^2 + 1.1665P] where P = (Fo^2 + 2Fc^2)/3
S = 0.98	(Δ/σ)max = 0.001
4841 reflections	Δρmax = 0.54 e Å^−3
282 parameters	Δρmin = −0.45 e Å^−3
0 restraints

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Fe1	0.65372 (2)	0.32324 (2)	0.30482 (2)	0.04062 (9)
S2	0.47378 (11)	0.00468 (13)	0.17127 (13)	0.0693 (2)
S1	0.74835 (15)	0.32131 (17)	0.03888 (12)	0.1100 (4)
N3	0.60904 (12)	0.33955 (14)	0.42357 (12)	0.0432 (4)
N6	0.56705 (12)	0.46971 (14)	0.25586 (12)	0.0446 (4)
N4	0.74282 (12)	0.46101 (14)	0.38261 (12)	0.0412 (4)
N5	0.78329 (12)	0.24326 (14)	0.39122 (11)	0.0420 (4)
N2	0.57195 (14)	0.18934 (17)	0.25126 (14)	0.0593 (5)
N1	0.70317 (14)	0.34048 (16)	0.19508 (14)	0.0558 (5)
C7	0.65028 (14)	0.41873 (17)	0.48393 (14)	0.0429 (5)
C19	0.61302 (16)	0.56469 (17)	0.27406 (15)	0.0440 (5)
C13	0.85578 (14)	0.31071 (18)	0.42743 (14)	0.0427 (5)
C18	0.56850 (17)	0.66442 (19)	0.24740 (16)	0.0549 (6)
C9	0.79547 (17)	0.13632 (18)	0.41096 (15)	0.0488 (6)
C8	0.72898 (16)	0.48040 (19)	0.47098 (16)	0.0508 (6)
C14	0.83909 (14)	0.42868 (18)	0.39817 (17)	0.0480 (6)
C2	0.53086 (15)	0.1119 (2)	0.21720 (16)	0.0491 (6)
C10	0.87959 (18)	0.0928 (2)	0.46740 (16)	0.0577 (6)
C1	0.72187 (18)	0.3331 (2)	0.12968 (17)	0.0555 (6)
C15	0.47531 (16)	0.4707 (2)	0.21110 (16)	0.0552 (6)
C3	0.54015 (16)	0.2834 (2)	0.43552 (17)	0.0539 (6)
C20	0.71658 (15)	0.55671 (17)	0.32094 (17)	0.0507 (6)
C12	0.94201 (16)	0.2736 (2)	0.48568 (16)	0.0516 (6)
C11	0.95380 (18)	0.1630 (2)	0.50540 (17)	0.0589 (6)
C6	0.62304 (18)	0.4427 (2)	0.55827 (16)	0.0580 (6)
C16	0.42642 (18)	0.5673 (2)	0.18098 (17)	0.0652 (7)
C17	0.47409 (19)	0.6655 (2)	0.19884 (17)	0.0627 (7)
C4	0.50923 (19)	0.3024 (2)	0.50749 (19)	0.0665 (7)
C5	0.5515 (2)	0.3833 (3)	0.56988 (19)	0.0698 (8)
H00N	0.50613 (16)	0.2186 (2)	0.38545 (17)	0.0646 (7)*
H00U	0.45194 (19)	0.2538 (2)	0.51480 (19)	0.0797 (9)*
H00V	0.5287 (2)	0.4007 (3)	0.62835 (19)	0.0838 (9)*
H00R	0.65799 (18)	0.5081 (2)	0.60731 (16)	0.0696 (8)*
H00M	0.43715 (16)	0.3925 (2)	0.19761 (16)	0.0662 (7)*
H00S	0.35072 (18)	0.5658 (2)	0.14338 (17)	0.0782 (9)*
H00T	0.43727 (19)	0.7434 (2)	0.17468 (17)	0.0753 (8)*
H00F	0.60800 (17)	0.74159 (19)	0.26477 (16)	0.0659 (7)*
H00G	0.73600 (17)	0.08059 (18)	0.38101 (15)	0.0586 (7)*
H00K	0.88716 (18)	0.0043 (2)	0.48167 (16)	0.0692 (8)*
H00Q	1.02164 (18)	0.1313 (2)	0.55094 (17)	0.0707 (8)*
H00P	1.00002 (16)	0.3312 (2)	0.51566 (16)	0.0619 (7)*
H00a	0.79414 (16)	0.45850 (19)	0.52830 (16)	0.0610 (7)*
H00b	0.71700 (16)	0.56924 (19)	0.47681 (16)	0.0610 (7)*
H00c	0.85370 (14)	0.44088 (18)	0.33363 (17)	0.0576 (7)*
H00d	0.88736 (14)	0.48152 (18)	0.45250 (17)	0.0576 (7)*
H00e	0.74295 (15)	0.63226 (17)	0.36164 (17)	0.0608 (7)*
H00h	0.74941 (15)	0.55023 (17)	0.26790 (17)	0.0608 (7)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Fe1	0.04087 (17)	0.03969 (17)	0.03710 (17)	−0.00138 (14)	0.00873 (13)	0.00196 (14)
S2	0.0577 (4)	0.0603 (4)	0.0965 (6)	−0.0171 (3)	0.0355 (4)	−0.0223 (4)
S1	0.1633 (10)	0.1192 (8)	0.0696 (5)	0.0763 (7)	0.0686 (6)	0.0436 (5)
N3	0.0398 (10)	0.0462 (10)	0.0420 (10)	−0.0040 (8)	0.0124 (8)	−0.0002 (8)
N6	0.0457 (11)	0.0402 (10)	0.0399 (10)	0.0027 (8)	0.0053 (8)	−0.0002 (8)
N4	0.0388 (10)	0.0376 (9)	0.0426 (10)	−0.0037 (8)	0.0089 (8)	0.0041 (8)
N5	0.0445 (11)	0.0383 (10)	0.0382 (10)	−0.0005 (8)	0.0085 (8)	0.0024 (8)
N2	0.0609 (13)	0.0539 (13)	0.0568 (13)	−0.0151 (11)	0.0131 (10)	−0.0089 (10)
N1	0.0677 (13)	0.0555 (12)	0.0475 (12)	0.0080 (10)	0.0246 (11)	0.0076 (10)
C7	0.0411 (12)	0.0448 (12)	0.0382 (12)	0.0018 (10)	0.0086 (10)	−0.0005 (10)
C19	0.0497 (13)	0.0365 (12)	0.0414 (12)	0.0043 (10)	0.0108 (10)	0.0041 (9)
C13	0.0385 (12)	0.0429 (12)	0.0421 (12)	0.0004 (10)	0.0087 (9)	0.0020 (10)
C18	0.0626 (16)	0.0425 (13)	0.0528 (14)	0.0124 (11)	0.0120 (12)	0.0110 (11)
C9	0.0598 (15)	0.0390 (12)	0.0428 (12)	−0.0003 (11)	0.0123 (11)	−0.0001 (10)
C8	0.0489 (13)	0.0513 (14)	0.0473 (13)	−0.0103 (11)	0.0109 (11)	−0.0079 (11)
C14	0.0388 (12)	0.0426 (12)	0.0587 (15)	−0.0046 (10)	0.0126 (11)	0.0051 (11)
C2	0.0433 (13)	0.0529 (15)	0.0502 (14)	−0.0075 (11)	0.0157 (11)	−0.0072 (11)
C10	0.0707 (17)	0.0440 (13)	0.0493 (14)	0.0111 (12)	0.0104 (13)	0.0034 (11)
C1	0.0657 (16)	0.0554 (14)	0.0437 (14)	0.0187 (12)	0.0174 (12)	0.0136 (12)
C15	0.0459 (14)	0.0587 (15)	0.0482 (14)	0.0042 (12)	0.0011 (11)	−0.0070 (11)
C3	0.0483 (14)	0.0592 (15)	0.0559 (15)	−0.0100 (11)	0.0209 (12)	−0.0016 (12)
C20	0.0484 (13)	0.0378 (12)	0.0592 (15)	−0.0034 (10)	0.0108 (12)	0.0096 (10)
C12	0.0403 (13)	0.0529 (14)	0.0531 (14)	0.0060 (11)	0.0061 (11)	0.0012 (11)
C11	0.0552 (15)	0.0556 (16)	0.0544 (14)	0.0159 (13)	0.0054 (12)	0.0023 (12)
C6	0.0621 (16)	0.0673 (16)	0.0446 (14)	0.0039 (13)	0.0190 (12)	−0.0098 (12)
C16	0.0540 (16)	0.0753 (19)	0.0509 (15)	0.0157 (14)	−0.0002 (12)	−0.0012 (13)
C17	0.0631 (17)	0.0588 (17)	0.0563 (15)	0.0214 (14)	0.0090 (13)	0.0081 (13)
C4	0.0587 (16)	0.0787 (19)	0.0705 (18)	−0.0079 (14)	0.0335 (14)	0.0016 (15)
C5	0.0700 (18)	0.092 (2)	0.0589 (17)	0.0020 (16)	0.0367 (15)	−0.0006 (15)

Geometric parameters (Å, º)

Fe1—N3	2.1920 (18)	C18—H00F	1.1030
Fe1—N6	2.2013 (18)	C9—C10	1.386 (3)
Fe1—N4	2.2359 (17)	C9—H00G	1.1030
Fe1—N5	2.1983 (17)	C8—H00a	1.1110
Fe1—N2	2.053 (2)	C8—H00b	1.1110
Fe1—N1	2.107 (2)	C14—H00c	1.1110
S2—C2	1.598 (3)	C14—H00d	1.1110
S1—C1	1.605 (3)	C10—C11	1.383 (3)
N3—C7	1.339 (3)	C10—H00K	1.1030
N3—C3	1.331 (3)	C15—C16	1.390 (3)
N6—C19	1.337 (3)	C15—H00M	1.1030
N6—C15	1.335 (3)	C3—C4	1.380 (4)
N4—C8	1.479 (3)	C3—H00N	1.1030
N4—C14	1.469 (3)	C20—H00e	1.1110
N4—C20	1.474 (3)	C20—H00h	1.1110
N5—C13	1.340 (3)	C12—C11	1.383 (3)
N5—C9	1.341 (3)	C12—H00P	1.1030
N2—C2	1.157 (3)	C11—H00Q	1.1030
N1—C1	1.152 (3)	C6—C5	1.384 (4)
C7—C8	1.501 (3)	C6—H00R	1.1030
C7—C6	1.391 (3)	C16—C17	1.383 (4)
C19—C18	1.388 (3)	C16—H00S	1.1030
C19—C20	1.503 (3)	C17—H00T	1.1030
C13—C14	1.507 (3)	C4—C5	1.375 (4)
C13—C12	1.390 (3)	C4—H00U	1.1030
C18—C17	1.380 (3)	C5—H00V	1.1030
N6—Fe1—N3	83.24 (7)	H00a—C8—C7	108.36 (12)
N4—Fe1—N3	78.14 (6)	H00b—C8—N4	108.36 (11)
N4—Fe1—N6	75.73 (6)	H00b—C8—C7	108.36 (12)
N5—Fe1—N3	90.99 (6)	H00b—C8—H00a	107.4
N5—Fe1—N6	151.64 (7)	C13—C14—N4	111.18 (17)
N5—Fe1—N4	75.91 (6)	H00c—C14—N4	109.40 (12)
N2—Fe1—N3	94.66 (7)	H00c—C14—C13	109.40 (13)
N2—Fe1—N6	107.46 (7)	H00d—C14—N4	109.40 (11)
N2—Fe1—N4	171.86 (7)	H00d—C14—C13	109.40 (12)
N2—Fe1—N5	100.66 (7)	H00d—C14—H00c	108.0
N1—Fe1—N3	168.71 (7)	N2—C2—S2	179.3 (2)
N1—Fe1—N6	89.40 (7)	C11—C10—C9	118.4 (2)
N1—Fe1—N4	91.78 (7)	H00K—C10—C9	120.78 (15)
N1—Fe1—N5	91.47 (7)	H00K—C10—C11	120.78 (14)
N1—Fe1—N2	95.71 (8)	N1—C1—S1	179.3 (2)
C7—N3—Fe1	116.09 (14)	C16—C15—N6	122.0 (2)
C3—N3—Fe1	125.05 (16)	H00M—C15—N6	119.02 (13)
C3—N3—C7	118.6 (2)	H00M—C15—C16	119.02 (15)
C19—N6—Fe1	115.04 (14)	C4—C3—N3	123.2 (2)
C15—N6—Fe1	125.93 (16)	H00N—C3—N3	118.40 (14)
C15—N6—C19	119.03 (19)	H00N—C3—C4	118.40 (16)
C8—N4—Fe1	110.93 (12)	C19—C20—N4	111.37 (18)
C14—N4—Fe1	106.01 (13)	H00e—C20—N4	109.36 (11)
C14—N4—C8	111.16 (17)	H00e—C20—C19	109.36 (12)
C20—N4—Fe1	105.93 (12)	H00h—C20—N4	109.36 (12)
C20—N4—C8	112.15 (18)	H00h—C20—C19	109.36 (13)
C20—N4—C14	110.37 (17)	H00h—C20—H00e	108.0
C13—N5—Fe1	114.96 (14)	C11—C12—C13	118.9 (2)
C9—N5—Fe1	126.58 (15)	H00P—C12—C13	120.57 (14)
C9—N5—C13	118.46 (19)	H00P—C12—C11	120.57 (14)
C2—N2—Fe1	174.3 (2)	C12—C11—C10	119.3 (2)
C1—N1—Fe1	168.0 (2)	H00Q—C11—C10	120.37 (14)
C8—C7—N3	118.35 (19)	H00Q—C11—C12	120.37 (14)
C6—C7—N3	121.5 (2)	C5—C6—C7	119.1 (2)
C6—C7—C8	120.1 (2)	H00R—C6—C7	120.44 (15)
C18—C19—N6	122.1 (2)	H00R—C6—C5	120.44 (16)
C20—C19—N6	115.92 (18)	C17—C16—C15	119.0 (2)
C20—C19—C18	121.9 (2)	H00S—C16—C15	120.48 (15)
C14—C13—N5	115.83 (18)	H00S—C16—C17	120.48 (14)
C12—C13—N5	122.2 (2)	C16—C17—C18	118.8 (2)
C12—C13—C14	122.0 (2)	H00T—C17—C18	120.58 (15)
C17—C18—C19	119.0 (2)	H00T—C17—C16	120.58 (14)
H00F—C18—C19	120.51 (14)	C5—C4—C3	118.5 (3)
H00F—C18—C17	120.51 (15)	H00U—C4—C3	120.77 (16)
C10—C9—N5	122.8 (2)	H00U—C4—C5	120.77 (16)
H00G—C9—N5	118.60 (13)	C4—C5—C6	119.0 (3)
H00G—C9—C10	118.60 (15)	H00V—C5—C6	120.48 (16)
C7—C8—N4	115.67 (17)	H00V—C5—C4	120.48 (16)
H00a—C8—N4	108.36 (11)
Fe1—N3—C7—C8	−6.29 (16)	C7—N3—C3—C4	−0.3 (2)
Fe1—N3—C7—C6	175.08 (15)	C7—C8—N4—C14	−126.73 (19)
Fe1—N3—C3—C4	−174.55 (19)	C7—C8—N4—C20	109.2 (2)
Fe1—N6—C19—C18	179.69 (16)	C7—C6—C5—C4	−0.1 (3)
Fe1—N6—C19—C20	2.67 (16)	C19—N6—C15—C16	1.5 (2)
Fe1—N6—C15—C16	−178.6 (2)	C19—C18—C17—C16	2.1 (3)
Fe1—N4—C8—C7	−9.04 (13)	C19—C20—N4—C8	−78.1 (2)
Fe1—N4—C14—C13	−43.28 (13)	C19—C20—N4—C14	157.39 (19)
Fe1—N4—C20—C19	43.06 (14)	C13—N5—C9—C10	0.3 (2)
Fe1—N5—C13—C14	−4.08 (16)	C13—C14—N4—C8	77.4 (2)
Fe1—N5—C13—C12	178.20 (16)	C13—C14—N4—C20	−157.56 (19)
Fe1—N5—C9—C10	−179.03 (19)	C13—C12—C11—C10	−0.5 (3)
N3—C7—C8—N4	10.5 (2)	C18—C19—N6—C15	−0.4 (3)
N3—C7—C6—C5	−0.1 (3)	C18—C17—C16—C15	−1.1 (3)
N3—C3—C4—C5	0.1 (3)	C9—N5—C13—C14	176.6 (2)
N6—C19—C18—C17	−1.4 (3)	C9—N5—C13—C12	−1.2 (2)
N6—C19—C20—N4	−32.1 (2)	C9—C10—C11—C12	−0.3 (3)
N6—C15—C16—C17	−0.8 (3)	C8—C7—N3—C3	179.0 (2)
N4—C8—C7—C6	−170.82 (19)	C8—C7—C6—C5	−178.7 (2)
N4—C14—C13—N5	33.2 (2)	C14—C13—C12—C11	−176.3 (2)
N4—C14—C13—C12	−149.08 (19)	C15—N6—C19—C20	−177.4 (2)
N4—C20—C19—C18	150.88 (19)	C3—N3—C7—C6	0.3 (2)
N5—C13—C12—C11	1.3 (3)	C3—C4—C5—C6	0.1 (3)
N5—C9—C10—C11	0.5 (3)	C20—C19—C18—C17	175.4 (2)

Bis(thiocyanato-κN)[tris(pyridin-2-ylmethyl)amine-κ⁴N,N',N'',N''']iron(II) iodobenzene monosolvate (I_230K)

Crystal data

[Fe(NCS)2(C18H18N4)]·C6H5I	F(000) = 1329.481
Mr = 666.40	Dx = 1.607 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
a = 15.4614 (7) Å	Cell parameters from 10796 reflections
b = 12.2589 (4) Å	θ = 2.2–24.8°
c = 15.5469 (7) Å	µ = 1.85 mm^−1
β = 110.864 (5)°	T = 230 K
V = 2753.5 (2) Å^3	Plate, yellow
Z = 4	0.18 × 0.1 × 0.03 mm

Data collection

Rigaku XtaLAB Synergy-R diffractometer with a HyPix-Arc 100 detector	4872 independent reflections
Radiation source: micro-focus sealed X-ray tube, Mova (Mo) X-ray Source	3707 reflections with I ≥ 2σ(I)
Mirror monochromator	Rint = 0.046
Detector resolution: 10.0000 pixels mm^-1	θmax = 25.0°, θmin = 2.2°
ω scans	h = −18→18
Absorption correction: gaussian (CrysAlis PRO; Rigaku OD, 2025)	k = −14→14
Tmin = 0.756, Tmax = 1.000	l = −18→18
43523 measured reflections

Refinement

Refinement on F^2	33 constraints
Least-squares matrix: full	Primary atom site location: dual
R[F^2 > 2σ(F^2)] = 0.039	H-atom parameters constrained
wR(F^2) = 0.110	w = 1/[σ^2(Fo^2) + (0.0562P)^2 + 1.1461P] where P = (Fo^2 + 2Fc^2)/3
S = 1.01	(Δ/σ)max = −0.001
4872 reflections	Δρmax = 0.74 e Å^−3
282 parameters	Δρmin = −0.44 e Å^−3
0 restraints

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Fe1	0.34609 (3)	0.32242 (3)	0.69560 (3)	0.04610 (12)
S2	0.52608 (14)	0.00536 (16)	0.82810 (17)	0.0790 (3)
S1	0.2537 (2)	0.3194 (2)	0.96173 (16)	0.1244 (5)
N3	0.39054 (15)	0.33896 (17)	0.57664 (15)	0.0485 (5)
N6	0.43260 (15)	0.46889 (18)	0.74458 (15)	0.0509 (5)
N4	0.25690 (14)	0.45953 (17)	0.61779 (15)	0.0471 (5)
N5	0.21631 (15)	0.24251 (17)	0.60923 (14)	0.0472 (5)
N2	0.42790 (19)	0.1895 (2)	0.74867 (18)	0.0673 (7)
N1	0.29699 (18)	0.3391 (2)	0.80542 (18)	0.0633 (7)
C7	0.34927 (18)	0.4178 (2)	0.51677 (18)	0.0494 (6)
C19	0.38625 (19)	0.5635 (2)	0.72524 (18)	0.0503 (6)
C13	0.14475 (18)	0.3102 (2)	0.57299 (18)	0.0501 (6)
C18	0.4303 (2)	0.6634 (2)	0.7511 (2)	0.0617 (8)
C9	0.2043 (2)	0.1364 (2)	0.58933 (19)	0.0559 (7)
C8	0.2702 (2)	0.4782 (2)	0.5293 (2)	0.0589 (7)
C14	0.16074 (18)	0.4273 (2)	0.6022 (2)	0.0556 (7)
C2	0.4692 (2)	0.1125 (2)	0.7826 (2)	0.0567 (7)
C1	0.2793 (2)	0.3315 (2)	0.8713 (2)	0.0616 (8)
C15	0.5238 (2)	0.4708 (3)	0.7887 (2)	0.0620 (8)
C10	0.1204 (2)	0.0922 (3)	0.5331 (2)	0.0654 (8)
C20	0.28279 (19)	0.5553 (2)	0.6784 (2)	0.0587 (8)
C16	0.5722 (2)	0.5675 (3)	0.8183 (2)	0.0733 (9)
C12	0.0585 (2)	0.2729 (2)	0.5152 (2)	0.0598 (7)
C3	0.4594 (2)	0.2842 (3)	0.5645 (2)	0.0624 (8)
C6	0.3763 (2)	0.4422 (3)	0.4427 (2)	0.0670 (8)
C11	0.0463 (2)	0.1629 (3)	0.4952 (2)	0.0672 (8)
C17	0.5246 (2)	0.6651 (3)	0.7996 (2)	0.0714 (9)
C4	0.4901 (2)	0.3030 (3)	0.4931 (2)	0.0764 (9)
C5	0.4476 (3)	0.3839 (3)	0.4312 (3)	0.0832 (10)
H00Q	0.4936 (2)	0.2206 (3)	0.6142 (2)	0.0749 (9)*
H00U	0.5466 (2)	0.2550 (3)	0.4857 (2)	0.0917 (11)*
H00V	0.4701 (3)	0.4019 (3)	0.3736 (3)	0.0998 (13)*
H00R	0.3414 (2)	0.5067 (3)	0.3943 (2)	0.0804 (10)*
H00L	0.5620 (2)	0.3938 (3)	0.8022 (2)	0.0744 (9)*
H00O	0.6469 (2)	0.5663 (3)	0.8558 (2)	0.0880 (11)*
H00T	0.5608 (2)	0.7423 (3)	0.8227 (2)	0.0857 (11)*
H00F	0.3910 (2)	0.7395 (2)	0.7335 (2)	0.0741 (9)*
H00G	0.2632 (2)	0.0815 (2)	0.61870 (19)	0.0670 (8)*
H00M	0.1130 (2)	0.0047 (3)	0.5191 (2)	0.0785 (10)*
H00S	−0.0208 (2)	0.1319 (3)	0.4501 (2)	0.0807 (10)*
H00P	0.0011 (2)	0.3299 (2)	0.4860 (2)	0.0718 (9)*
H00a	0.2060 (2)	0.4550 (2)	0.4730 (2)	0.0707 (9)*
H00b	0.2807 (2)	0.5661 (2)	0.5225 (2)	0.0707 (9)*
H00c	0.14629 (18)	0.4390 (2)	0.6660 (2)	0.0667 (8)*
H00d	0.11300 (18)	0.4795 (2)	0.5486 (2)	0.0667 (8)*
H00e	0.25667 (19)	0.6296 (2)	0.6376 (2)	0.0705 (9)*
H00h	0.25034 (19)	0.5495 (2)	0.7308 (2)	0.0705 (9)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Fe1	0.0475 (2)	0.0444 (2)	0.0418 (2)	0.00245 (17)	0.01019 (16)	−0.00027 (16)
S2	0.0671 (5)	0.0670 (5)	0.1102 (9)	0.0215 (4)	0.0406 (6)	0.0275 (5)
S1	0.1879 (13)	0.1330 (10)	0.0773 (7)	−0.0845 (10)	0.0780 (8)	−0.0458 (7)
N3	0.0462 (12)	0.0516 (13)	0.0451 (12)	0.0063 (10)	0.0129 (10)	0.0015 (10)
N6	0.0525 (14)	0.0472 (13)	0.0453 (12)	−0.0005 (10)	0.0079 (10)	0.0010 (10)
N4	0.0442 (12)	0.0420 (11)	0.0502 (13)	0.0034 (9)	0.0109 (10)	−0.0042 (10)
N5	0.0515 (13)	0.0437 (12)	0.0419 (12)	−0.0007 (10)	0.0110 (10)	−0.0041 (9)
N2	0.0729 (17)	0.0577 (16)	0.0629 (16)	0.0199 (13)	0.0141 (13)	0.0149 (13)
N1	0.0790 (17)	0.0639 (16)	0.0514 (15)	−0.0098 (13)	0.0285 (14)	−0.0069 (12)
C7	0.0483 (15)	0.0527 (15)	0.0432 (15)	−0.0020 (12)	0.0114 (12)	−0.0006 (12)
C19	0.0557 (16)	0.0441 (15)	0.0466 (15)	−0.0026 (12)	0.0125 (13)	−0.0045 (12)
C13	0.0452 (15)	0.0496 (15)	0.0502 (15)	0.0019 (12)	0.0103 (12)	−0.0026 (12)
C18	0.069 (2)	0.0487 (17)	0.0604 (18)	−0.0116 (14)	0.0145 (15)	−0.0094 (14)
C9	0.0693 (19)	0.0442 (15)	0.0503 (16)	−0.0019 (13)	0.0165 (14)	−0.0010 (12)
C8	0.0569 (17)	0.0598 (17)	0.0552 (17)	0.0118 (14)	0.0141 (14)	0.0103 (14)
C14	0.0467 (15)	0.0498 (15)	0.0666 (19)	0.0051 (12)	0.0158 (14)	−0.0044 (14)
C2	0.0527 (16)	0.0576 (18)	0.0603 (18)	0.0067 (14)	0.0209 (14)	0.0072 (14)
C1	0.076 (2)	0.0581 (17)	0.0501 (18)	−0.0193 (15)	0.0219 (16)	−0.0132 (14)
C15	0.0495 (17)	0.0675 (19)	0.0553 (17)	−0.0033 (14)	0.0019 (14)	0.0038 (15)
C10	0.079 (2)	0.0503 (17)	0.0579 (18)	−0.0151 (16)	0.0129 (16)	−0.0058 (14)
C20	0.0573 (17)	0.0435 (15)	0.0695 (19)	0.0031 (13)	0.0154 (15)	−0.0102 (13)
C16	0.060 (2)	0.083 (2)	0.0602 (19)	−0.0163 (18)	0.0008 (15)	0.0035 (17)
C12	0.0470 (16)	0.0596 (18)	0.0629 (18)	−0.0057 (14)	0.0073 (14)	0.0019 (15)
C3	0.0559 (18)	0.0685 (19)	0.0655 (19)	0.0093 (15)	0.0250 (15)	−0.0004 (15)
C6	0.072 (2)	0.079 (2)	0.0508 (18)	−0.0025 (17)	0.0229 (16)	0.0081 (15)
C11	0.0615 (19)	0.066 (2)	0.0615 (19)	−0.0198 (16)	0.0064 (15)	−0.0033 (15)
C17	0.074 (2)	0.066 (2)	0.065 (2)	−0.0222 (17)	0.0132 (17)	−0.0086 (16)
C4	0.070 (2)	0.094 (3)	0.076 (2)	0.0053 (19)	0.0390 (18)	−0.003 (2)
C5	0.087 (3)	0.111 (3)	0.067 (2)	−0.008 (2)	0.048 (2)	0.000 (2)

Geometric parameters (Å, º)

Fe1—N3	2.200 (2)	C18—H00F	1.0930
Fe1—N6	2.206 (2)	C9—C10	1.390 (4)
Fe1—N4	2.237 (2)	C9—H00G	1.0930
Fe1—N5	2.207 (2)	C8—H00a	1.1010
Fe1—N2	2.048 (2)	C8—H00b	1.1010
Fe1—N1	2.111 (3)	C14—H00c	1.1010
S2—C2	1.599 (4)	C14—H00d	1.1010
S1—C1	1.598 (4)	C15—C16	1.390 (4)
N3—C7	1.336 (3)	C15—H00L	1.0930
N3—C3	1.327 (3)	C10—C11	1.389 (4)
N6—C19	1.340 (3)	C10—H00M	1.0930
N6—C15	1.331 (3)	C20—H00e	1.1010
N4—C8	1.480 (4)	C20—H00h	1.1010
N4—C14	1.473 (3)	C16—C17	1.380 (5)
N4—C20	1.469 (3)	C16—H00O	1.0930
N5—C13	1.337 (3)	C12—C11	1.382 (4)
N5—C9	1.335 (3)	C12—H00P	1.0930
N2—C2	1.156 (4)	C3—C4	1.374 (4)
N1—C1	1.154 (4)	C3—H00Q	1.0930
C7—C8	1.500 (4)	C6—C5	1.377 (5)
C7—C6	1.389 (4)	C6—H00R	1.0930
C19—C18	1.389 (4)	C11—H00S	1.0930
C19—C20	1.507 (4)	C17—H00T	1.0930
C13—C14	1.498 (4)	C4—C5	1.376 (5)
C13—C12	1.394 (4)	C4—H00U	1.0930
C18—C17	1.383 (4)	C5—H00V	1.0930
N6—Fe1—N3	83.26 (8)	H00a—C8—C7	108.36 (15)
N4—Fe1—N3	78.06 (8)	H00b—C8—N4	108.36 (14)
N4—Fe1—N6	75.89 (8)	H00b—C8—C7	108.36 (16)
N5—Fe1—N3	91.03 (8)	H00b—C8—H00a	107.4
N5—Fe1—N6	151.57 (8)	C13—C14—N4	110.8 (2)
N5—Fe1—N4	75.67 (7)	H00c—C14—N4	109.49 (15)
N2—Fe1—N3	94.53 (9)	H00c—C14—C13	109.49 (16)
N2—Fe1—N6	107.29 (10)	H00d—C14—N4	109.49 (14)
N2—Fe1—N4	171.67 (9)	H00d—C14—C13	109.49 (15)
N2—Fe1—N5	100.90 (9)	H00d—C14—H00c	108.1
N1—Fe1—N3	168.84 (9)	N2—C2—S2	179.1 (3)
N1—Fe1—N6	89.46 (9)	N1—C1—S1	179.1 (3)
N1—Fe1—N4	91.99 (9)	C16—C15—N6	122.1 (3)
N1—Fe1—N5	91.38 (9)	H00L—C15—N6	118.95 (17)
N1—Fe1—N2	95.71 (11)	H00L—C15—C16	118.95 (19)
C7—N3—Fe1	115.95 (18)	C11—C10—C9	117.9 (3)
C3—N3—Fe1	125.4 (2)	H00M—C10—C9	121.05 (18)
C3—N3—C7	118.4 (3)	H00M—C10—C11	121.05 (17)
C19—N6—Fe1	114.64 (17)	C19—C20—N4	111.3 (2)
C15—N6—Fe1	126.4 (2)	H00e—C20—N4	109.37 (15)
C15—N6—C19	119.0 (2)	H00e—C20—C19	109.37 (15)
C8—N4—Fe1	110.87 (15)	H00h—C20—N4	109.37 (16)
C14—N4—Fe1	106.20 (16)	H00h—C20—C19	109.37 (16)
C14—N4—C8	110.8 (2)	H00h—C20—H00e	108.0
C20—N4—Fe1	106.20 (16)	C17—C16—C15	119.1 (3)
C20—N4—C8	112.1 (2)	H00O—C16—C15	120.45 (19)
C20—N4—C14	110.4 (2)	H00O—C16—C17	120.45 (18)
C13—N5—Fe1	114.67 (17)	C11—C12—C13	119.2 (3)
C9—N5—Fe1	126.53 (19)	H00P—C12—C13	120.39 (17)
C9—N5—C13	118.8 (2)	H00P—C12—C11	120.39 (18)
C2—N2—Fe1	174.3 (3)	C4—C3—N3	123.7 (3)
C1—N1—Fe1	167.7 (3)	H00Q—C3—N3	118.13 (17)
C8—C7—N3	118.4 (2)	H00Q—C3—C4	118.1 (2)
C6—C7—N3	121.5 (3)	C5—C6—C7	119.2 (3)
C6—C7—C8	120.0 (3)	H00R—C6—C7	120.42 (18)
C18—C19—N6	122.0 (3)	H00R—C6—C5	120.4 (2)
C20—C19—N6	116.2 (2)	C12—C11—C10	119.2 (3)
C20—C19—C18	121.7 (3)	H00S—C11—C10	120.41 (17)
C14—C13—N5	116.4 (2)	H00S—C11—C12	120.41 (18)
C12—C13—N5	121.7 (3)	C16—C17—C18	118.8 (3)
C12—C13—C14	121.8 (2)	H00T—C17—C18	120.59 (19)
C17—C18—C19	118.9 (3)	H00T—C17—C16	120.59 (18)
H00F—C18—C19	120.55 (17)	C5—C4—C3	118.0 (3)
H00F—C18—C17	120.55 (19)	H00U—C4—C3	121.0 (2)
C10—C9—N5	123.2 (3)	H00U—C4—C5	121.0 (2)
H00G—C9—N5	118.41 (16)	C4—C5—C6	119.2 (3)
H00G—C9—C10	118.41 (18)	H00V—C5—C6	120.4 (2)
C7—C8—N4	115.7 (2)	H00V—C5—C4	120.4 (2)
H00a—C8—N4	108.36 (14)
Fe1—N3—C7—C8	−7.0 (2)	C7—N3—C3—C4	−0.9 (3)
Fe1—N3—C7—C6	174.92 (19)	C7—C8—N4—C14	−127.6 (2)
Fe1—N3—C3—C4	−174.5 (2)	C7—C8—N4—C20	108.5 (3)
Fe1—N6—C19—C18	−179.98 (19)	C7—C6—C5—C4	0.2 (4)
Fe1—N6—C19—C20	3.3 (2)	C19—N6—C15—C16	2.3 (3)
Fe1—N6—C15—C16	−178.9 (3)	C19—C18—C17—C16	1.8 (4)
Fe1—N4—C8—C7	−9.97 (17)	C19—C20—N4—C8	−78.5 (3)
Fe1—N4—C14—C13	−43.50 (16)	C19—C20—N4—C14	157.5 (2)
Fe1—N4—C20—C19	42.77 (17)	C13—N5—C9—C10	−0.5 (3)
Fe1—N5—C13—C14	−4.9 (2)	C13—C14—N4—C8	77.0 (3)
Fe1—N5—C13—C12	178.6 (2)	C13—C14—N4—C20	−158.2 (2)
Fe1—N5—C9—C10	−179.0 (2)	C13—C12—C11—C10	−0.1 (4)
N3—C7—C8—N4	11.7 (3)	C18—C19—N6—C15	−1.1 (3)
N3—C7—C6—C5	−0.4 (3)	C18—C17—C16—C15	−0.6 (4)
N3—C3—C4—C5	0.7 (4)	C9—N5—C13—C14	176.5 (3)
N6—C19—C18—C17	−1.0 (3)	C9—N5—C13—C12	−0.1 (3)
N6—C19—C20—N4	−32.3 (3)	C9—C10—C11—C12	−0.5 (4)
N6—C15—C16—C17	−1.5 (4)	C8—C7—N3—C3	178.7 (3)
N4—C8—C7—C6	−170.2 (2)	C8—C7—C6—C5	−178.4 (3)
N4—C14—C13—N5	33.8 (3)	C14—C13—C12—C11	−176.0 (3)
N4—C14—C13—C12	−149.6 (2)	C15—N6—C19—C20	−177.8 (3)
N4—C20—C19—C18	151.0 (2)	C20—C19—C18—C17	175.6 (3)
N5—C13—C12—C11	0.4 (3)	C3—N3—C7—C6	0.7 (3)
N5—C9—C10—C11	0.8 (3)	C3—C4—C5—C6	−0.3 (4)

Bis(thiocyanato-κN)[tris(pyridin-2-ylmethyl)amine-κ⁴N,N',N'',N''']iron(II) pyridine monosolvate (py_095K)

Crystal data

[Fe(NCS)2(C18H18N4)]·C5H5N	F(000) = 1123.013
Mr = 541.49	Dx = 1.469 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
a = 14.6890 (9) Å	Cell parameters from 9867 reflections
b = 11.9899 (5) Å	θ = 2.1–30.9°
c = 14.8537 (7) Å	µ = 0.82 mm^−1
β = 110.623 (6)°	T = 95 K
V = 2448.4 (2) Å^3	Block, red
Z = 4	0.21 × 0.08 × 0.05 mm

Data collection

Rigaku XtaLAB Synergy-R diffractometer with a HyPix-Arc 100 detector	4997 independent reflections
Radiation source: micro-focus sealed X-ray tube, Mova (Mo) X-ray Source	3900 reflections with I ≥ 2σ(I)
Mirror monochromator	Rint = 0.039
Detector resolution: 10.0000 pixels mm^-1	θmax = 26.4°, θmin = 2.2°
ω scans	h = −18→18
Absorption correction: gaussian (CrysAlis PRO; Rigaku OD, 2025)	k = −14→14
Tmin = 0.815, Tmax = 1.000	l = −18→18
27140 measured reflections

Refinement

Refinement on F^2	43 constraints
Least-squares matrix: full	Primary atom site location: dual
R[F^2 > 2σ(F^2)] = 0.039	H-atom parameters constrained
wR(F^2) = 0.079	w = 1/[σ^2(Fo^2) + (0.0275P)^2 + 2.2665P] where P = (Fo^2 + 2Fc^2)/3
S = 1.05	(Δ/σ)max = −0.001
4997 reflections	Δρmax = 0.69 e Å^−3
316 parameters	Δρmin = −0.48 e Å^−3
0 restraints

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Fe1	0.67059 (2)	0.36000 (3)	0.32185 (2)	0.01177 (9)
S2	0.48130 (5)	0.03731 (5)	0.20003 (5)	0.02146 (15)
S1	0.78287 (5)	0.36386 (6)	0.05697 (4)	0.02693 (16)
N6	0.57795 (14)	0.48101 (15)	0.26124 (12)	0.0132 (4)
N1	0.72287 (14)	0.37096 (16)	0.21694 (13)	0.0159 (4)
N5	0.78419 (14)	0.26873 (16)	0.39774 (12)	0.0137 (4)
N4	0.75271 (14)	0.48654 (15)	0.39418 (13)	0.0134 (4)
N3	0.61860 (13)	0.35697 (16)	0.42768 (12)	0.0142 (4)
N2	0.58999 (14)	0.23421 (16)	0.25674 (13)	0.0171 (4)
C18	0.56532 (17)	0.6791 (2)	0.23821 (16)	0.0167 (5)
H18	0.60045 (17)	0.7618 (2)	0.25135 (16)	0.0201 (6)*
C19	0.61916 (17)	0.58330 (19)	0.27420 (15)	0.0146 (5)
C12	0.95284 (17)	0.28236 (19)	0.49641 (16)	0.0159 (5)
H12	1.01747 (17)	0.33504 (19)	0.53023 (16)	0.0191 (6)*
C13	0.86525 (17)	0.33001 (18)	0.43951 (15)	0.0140 (5)
C1	0.74727 (17)	0.36952 (19)	0.15049 (16)	0.0157 (5)
N7	0.69871 (17)	0.1482 (2)	0.78453 (16)	0.0332 (6)
C15	0.48202 (17)	0.4720 (2)	0.21258 (16)	0.0169 (5)
H15	0.44793 (17)	0.3888 (2)	0.20367 (16)	0.0203 (6)*
C9	0.78887 (17)	0.15801 (18)	0.41270 (15)	0.0148 (5)
H9	0.72255 (17)	0.10763 (18)	0.38002 (15)	0.0177 (6)*
C10	0.87444 (17)	0.1047 (2)	0.46797 (16)	0.0171 (5)
H10	0.87589 (17)	0.0135 (2)	0.47813 (16)	0.0205 (6)*
C20	0.72703 (17)	0.58413 (18)	0.32796 (16)	0.0151 (5)
H19	0.74850 (17)	0.66270 (18)	0.36975 (16)	0.0182 (6)*
H20	0.76642 (17)	0.57928 (18)	0.27649 (16)	0.0182 (6)*
C14	0.85516 (16)	0.45197 (19)	0.41679 (17)	0.0164 (5)
H14	0.87785 (16)	0.46945 (19)	0.35431 (17)	0.0197 (6)*
H13	0.90309 (16)	0.50028 (19)	0.47937 (17)	0.0197 (6)*
C7	0.65472 (17)	0.43577 (19)	0.49529 (15)	0.0155 (5)
C11	0.95810 (18)	0.16777 (19)	0.51023 (16)	0.0171 (5)
H11	1.02713 (18)	0.12759 (19)	0.55377 (16)	0.0205 (6)*
C16	0.42421 (18)	0.5640 (2)	0.17306 (16)	0.0190 (5)
H16	0.34579 (18)	0.5538 (2)	0.13244 (16)	0.0228 (6)*
C8	0.73226 (18)	0.5102 (2)	0.48467 (16)	0.0201 (5)
H8	0.80020 (18)	0.4987 (2)	0.54776 (16)	0.0241 (6)*
H7	0.70917 (18)	0.5985 (2)	0.48397 (16)	0.0241 (6)*
C6	0.62300 (18)	0.4480 (2)	0.57306 (16)	0.0209 (5)
H6	0.65445 (18)	0.5130 (2)	0.62778 (16)	0.0251 (6)*
C2	0.54538 (17)	0.1525 (2)	0.23124 (16)	0.0163 (5)
C17	0.46678 (18)	0.6691 (2)	0.18553 (16)	0.0186 (5)
H17	0.42288 (18)	0.7435 (2)	0.15402 (16)	0.0223 (6)*
C3	0.54924 (17)	0.2881 (2)	0.43568 (17)	0.0194 (5)
H3	0.51959 (17)	0.2231 (2)	0.38057 (17)	0.0233 (6)*
C4	0.51375 (18)	0.2959 (2)	0.51045 (17)	0.0230 (6)
H4	0.45657 (18)	0.2385 (2)	0.51437 (17)	0.0276 (7)*
C5	0.55142 (18)	0.3771 (2)	0.58033 (17)	0.0232 (6)
H5	0.52473 (18)	0.3851 (2)	0.64076 (17)	0.0278 (7)*
C23	0.7842 (2)	0.2236 (2)	0.6548 (2)	0.0280 (6)
H23	0.8185 (2)	0.2532 (2)	0.6039 (2)	0.0337 (7)*
C24	0.7195 (2)	0.1354 (2)	0.63118 (19)	0.0292 (6)
H24	0.7010 (2)	0.0927 (2)	0.56119 (19)	0.0351 (7)*
C25	0.6783 (2)	0.1017 (2)	0.6982 (2)	0.0323 (7)
H25	0.6257 (2)	0.0323 (2)	0.6785 (2)	0.0387 (8)*
C22	0.8050 (2)	0.2740 (2)	0.7438 (2)	0.0292 (6)
H22	0.8555 (2)	0.3454 (2)	0.7649 (2)	0.0351 (7)*
C21	0.7611 (2)	0.2329 (2)	0.8061 (2)	0.0318 (6)
H21	0.7790 (2)	0.2727 (2)	0.8771 (2)	0.0382 (8)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Fe1	0.01405 (17)	0.01139 (16)	0.00942 (15)	−0.00155 (14)	0.00358 (12)	−0.00001 (13)
S2	0.0233 (3)	0.0185 (3)	0.0237 (3)	−0.0052 (3)	0.0096 (3)	−0.0044 (3)
S1	0.0393 (4)	0.0269 (3)	0.0186 (3)	0.0119 (3)	0.0151 (3)	0.0062 (3)
N6	0.0146 (10)	0.0131 (10)	0.0107 (9)	−0.0009 (8)	0.0029 (8)	−0.0011 (8)
N1	0.0199 (10)	0.0139 (10)	0.0150 (10)	0.0009 (8)	0.0075 (8)	0.0018 (8)
N5	0.0158 (10)	0.0131 (10)	0.0117 (9)	−0.0020 (8)	0.0041 (8)	0.0006 (8)
N4	0.0155 (10)	0.0105 (10)	0.0129 (9)	−0.0012 (8)	0.0036 (8)	−0.0003 (7)
N3	0.0156 (10)	0.0171 (10)	0.0102 (9)	−0.0015 (8)	0.0048 (8)	−0.0007 (8)
N2	0.0194 (11)	0.0145 (11)	0.0152 (10)	−0.0046 (9)	0.0034 (8)	−0.0018 (8)
C18	0.0180 (13)	0.0146 (12)	0.0165 (11)	0.0024 (10)	0.0046 (10)	0.0030 (9)
C19	0.0176 (12)	0.0133 (12)	0.0119 (10)	0.0011 (10)	0.0040 (9)	0.0008 (9)
C12	0.0162 (12)	0.0145 (12)	0.0154 (11)	0.0018 (10)	0.0036 (9)	0.0007 (9)
C13	0.0165 (12)	0.0106 (11)	0.0142 (11)	0.0004 (9)	0.0047 (9)	0.0007 (9)
C1	0.0214 (12)	0.0130 (11)	0.0122 (11)	0.0033 (10)	0.0054 (9)	0.0015 (9)
N7	0.0381 (14)	0.0361 (14)	0.0305 (13)	0.0035 (12)	0.0184 (11)	0.0062 (11)
C15	0.0156 (12)	0.0173 (12)	0.0145 (11)	−0.0020 (10)	0.0012 (9)	−0.0026 (9)
C9	0.0198 (13)	0.0118 (12)	0.0115 (10)	−0.0021 (9)	0.0040 (9)	0.0005 (9)
C10	0.0210 (13)	0.0132 (12)	0.0159 (11)	0.0004 (10)	0.0052 (10)	0.0021 (9)
C20	0.0190 (13)	0.0094 (11)	0.0160 (11)	−0.0015 (9)	0.0049 (10)	0.0018 (9)
C14	0.0149 (12)	0.0119 (11)	0.0197 (12)	−0.0027 (9)	0.0027 (10)	0.0006 (9)
C7	0.0181 (12)	0.0173 (12)	0.0100 (10)	0.0009 (10)	0.0035 (9)	−0.0002 (9)
C11	0.0180 (13)	0.0166 (12)	0.0147 (11)	0.0011 (10)	0.0033 (10)	0.0018 (9)
C16	0.0168 (13)	0.0222 (13)	0.0146 (11)	0.0026 (10)	0.0012 (10)	0.0002 (10)
C8	0.0237 (14)	0.0204 (13)	0.0152 (11)	−0.0067 (11)	0.0056 (10)	−0.0040 (10)
C6	0.0251 (14)	0.0253 (13)	0.0129 (11)	0.0009 (11)	0.0075 (10)	−0.0028 (10)
C2	0.0162 (12)	0.0163 (13)	0.0151 (11)	0.0005 (10)	0.0039 (9)	−0.0017 (10)
C17	0.0191 (13)	0.0198 (13)	0.0158 (11)	0.0036 (10)	0.0047 (10)	0.0033 (9)
C3	0.0197 (13)	0.0231 (13)	0.0159 (12)	−0.0055 (10)	0.0068 (10)	−0.0003 (10)
C4	0.0213 (13)	0.0311 (15)	0.0204 (13)	−0.0039 (11)	0.0120 (11)	0.0027 (11)
C5	0.0236 (13)	0.0334 (15)	0.0168 (12)	0.0006 (11)	0.0124 (10)	−0.0013 (11)
C23	0.0274 (15)	0.0290 (14)	0.0321 (15)	0.0061 (12)	0.0159 (12)	0.0092 (12)
C24	0.0338 (15)	0.0281 (14)	0.0282 (14)	0.0067 (13)	0.0139 (12)	0.0036 (12)
C25	0.0364 (17)	0.0260 (15)	0.0372 (16)	−0.0008 (13)	0.0163 (13)	0.0057 (12)
C22	0.0259 (15)	0.0280 (15)	0.0348 (15)	0.0028 (12)	0.0120 (12)	0.0036 (12)
C21	0.0330 (16)	0.0345 (16)	0.0301 (15)	0.0084 (13)	0.0138 (13)	0.0027 (13)

Geometric parameters (Å, º)

Fe1—N6	1.9760 (19)	C9—C10	1.391 (3)
Fe1—N1	1.9694 (19)	C10—H10	1.1030
Fe1—N5	1.9818 (19)	C10—C11	1.390 (3)
Fe1—N4	1.9997 (19)	C20—H19	1.1110
Fe1—N3	1.9751 (18)	C20—H20	1.1110
Fe1—N2	1.951 (2)	C14—H14	1.1110
S2—C2	1.644 (2)	C14—H13	1.1110
S1—C1	1.649 (2)	C7—C8	1.498 (3)
N6—C19	1.351 (3)	C7—C6	1.397 (3)
N6—C15	1.342 (3)	C11—H11	1.1030
N1—C1	1.163 (3)	C16—H16	1.1030
N5—C13	1.350 (3)	C16—C17	1.390 (3)
N5—C9	1.344 (3)	C8—H8	1.1110
N4—C20	1.489 (3)	C8—H7	1.1110
N4—C14	1.481 (3)	C6—H6	1.1030
N4—C8	1.504 (3)	C6—C5	1.385 (4)
N3—C7	1.344 (3)	C17—H17	1.1030
N3—C3	1.349 (3)	C3—H3	1.1030
N2—C2	1.165 (3)	C3—C4	1.386 (3)
C18—H18	1.1030	C4—H4	1.1030
C18—C19	1.390 (3)	C4—C5	1.389 (4)
C18—C17	1.387 (3)	C5—H5	1.1030
C19—C20	1.502 (3)	C23—H23	1.1030
C12—H12	1.1030	C23—C24	1.382 (4)
C12—C13	1.389 (3)	C23—C22	1.387 (4)
C12—C11	1.387 (3)	C24—H24	1.1030
C13—C14	1.496 (3)	C24—C25	1.395 (4)
N7—C25	1.332 (4)	C25—H25	1.1030
N7—C21	1.329 (4)	C22—H22	1.1030
C15—H15	1.1030	C22—C21	1.391 (4)
C15—C16	1.390 (3)	C21—H21	1.1030
C9—H9	1.1030
N1—Fe1—N6	89.33 (8)	H19—C20—C19	109.95 (12)
N5—Fe1—N6	166.25 (8)	H20—C20—N4	109.95 (12)
N5—Fe1—N1	90.11 (7)	H20—C20—C19	109.95 (12)
N4—Fe1—N6	82.87 (7)	H20—C20—H19	108.3
N4—Fe1—N1	92.57 (8)	C13—C14—N4	109.68 (18)
N4—Fe1—N5	83.43 (8)	H14—C14—N4	109.73 (11)
N3—Fe1—N6	88.79 (8)	H14—C14—C13	109.73 (12)
N3—Fe1—N1	177.22 (8)	H13—C14—N4	109.73 (11)
N3—Fe1—N5	91.22 (7)	H13—C14—C13	109.73 (12)
N3—Fe1—N4	85.15 (8)	H13—C14—H14	108.2
N2—Fe1—N6	98.14 (8)	C8—C7—N3	117.0 (2)
N2—Fe1—N1	89.83 (8)	C6—C7—N3	122.2 (2)
N2—Fe1—N5	95.59 (8)	C6—C7—C8	120.8 (2)
N2—Fe1—N4	177.41 (8)	C10—C11—C12	118.5 (2)
N2—Fe1—N3	92.47 (8)	H11—C11—C12	120.73 (14)
C19—N6—Fe1	113.55 (15)	H11—C11—C10	120.73 (14)
C15—N6—Fe1	127.60 (15)	H16—C16—C15	120.52 (14)
C15—N6—C19	118.8 (2)	C17—C16—C15	119.0 (2)
C1—N1—Fe1	173.38 (19)	C17—C16—H16	120.52 (14)
C13—N5—Fe1	112.99 (15)	C7—C8—N4	112.36 (18)
C9—N5—Fe1	128.56 (16)	H8—C8—N4	109.13 (12)
C9—N5—C13	118.4 (2)	H8—C8—C7	109.13 (13)
C20—N4—Fe1	106.07 (13)	H7—C8—N4	109.13 (12)
C14—N4—Fe1	106.38 (13)	H7—C8—C7	109.13 (13)
C14—N4—C20	111.74 (17)	H7—C8—H8	107.9
C8—N4—Fe1	110.53 (14)	H6—C6—C7	120.54 (14)
C8—N4—C20	111.00 (18)	C5—C6—C7	118.9 (2)
C8—N4—C14	110.91 (17)	C5—C6—H6	120.54 (14)
C7—N3—Fe1	114.84 (15)	N2—C2—S2	177.3 (2)
C3—N3—Fe1	126.67 (16)	C16—C17—C18	119.0 (2)
C3—N3—C7	118.4 (2)	H17—C17—C18	120.52 (14)
C2—N2—Fe1	170.01 (18)	H17—C17—C16	120.52 (14)
C19—C18—H18	120.49 (14)	H3—C3—N3	118.71 (13)
C17—C18—H18	120.49 (14)	C4—C3—N3	122.6 (2)
C17—C18—C19	119.0 (2)	C4—C3—H3	118.71 (15)
C18—C19—N6	122.0 (2)	H4—C4—C3	120.57 (15)
C20—C19—N6	114.67 (19)	C5—C4—C3	118.9 (2)
C20—C19—C18	123.3 (2)	C5—C4—H4	120.57 (14)
C13—C12—H12	120.38 (14)	C4—C5—C6	119.0 (2)
C11—C12—H12	120.38 (14)	H5—C5—C6	120.48 (14)
C11—C12—C13	119.2 (2)	H5—C5—C4	120.48 (14)
C12—C13—N5	122.3 (2)	C24—C23—H23	120.77 (16)
C14—C13—N5	115.3 (2)	C22—C23—H23	120.77 (16)
C14—C13—C12	122.4 (2)	C22—C23—C24	118.5 (2)
N1—C1—S1	178.4 (2)	H24—C24—C23	120.87 (16)
C21—N7—C25	117.0 (2)	C25—C24—C23	118.3 (3)
H15—C15—N6	118.89 (13)	C25—C24—H24	120.87 (17)
C16—C15—N6	122.2 (2)	C24—C25—N7	124.0 (3)
C16—C15—H15	118.89 (14)	H25—C25—N7	118.02 (16)
H9—C9—N5	118.84 (13)	H25—C25—C24	118.02 (17)
C10—C9—N5	122.3 (2)	H22—C22—C23	120.62 (16)
C10—C9—H9	118.84 (14)	C21—C22—C23	118.8 (3)
H10—C10—C9	120.40 (14)	C21—C22—H22	120.62 (17)
C11—C10—C9	119.2 (2)	C22—C21—N7	123.6 (3)
C11—C10—H10	120.40 (14)	H21—C21—N7	118.22 (16)
C19—C20—N4	108.68 (18)	H21—C21—C22	118.22 (17)
H19—C20—N4	109.95 (11)
Fe1—N6—C19—C18	−178.93 (14)	C19—C18—C17—C16	2.1 (3)
Fe1—N6—C19—C20	2.49 (15)	C19—C20—N4—C14	154.96 (17)
Fe1—N6—C15—C16	179.97 (18)	C19—C20—N4—C8	−80.65 (19)
Fe1—N5—C13—C12	179.57 (14)	C12—C13—N5—C9	0.5 (3)
Fe1—N5—C13—C14	−2.92 (16)	C12—C11—C10—C9	0.6 (3)
Fe1—N5—C9—C10	179.87 (18)	C13—N5—C9—C10	−1.2 (2)
Fe1—N4—C20—C19	39.45 (14)	C13—C12—C11—C10	−1.3 (2)
Fe1—N4—C14—C13	−36.92 (14)	C13—C14—N4—C20	−152.25 (18)
Fe1—N4—C8—C7	−1.59 (15)	C13—C14—N4—C8	83.3 (2)
Fe1—N3—C7—C8	−3.24 (18)	N7—C25—C24—C23	−1.1 (3)
Fe1—N3—C7—C6	177.52 (16)	N7—C21—C22—C23	−0.9 (3)
Fe1—N3—C3—C4	−176.7 (2)	C15—N6—C19—C20	−179.0 (2)
N6—C19—C18—C17	−1.5 (2)	C9—N5—C13—C14	178.0 (2)
N6—C19—C20—N4	−28.5 (2)	C20—N4—C8—C7	115.82 (19)
N6—C15—C16—C17	−1.0 (3)	C20—C19—C18—C17	176.9 (2)
N5—C13—C12—C11	0.8 (3)	C14—N4—C8—C7	−119.33 (19)
N5—C13—C14—N4	27.2 (2)	C14—C13—C12—C11	−176.6 (2)
N5—C9—C10—C11	0.7 (3)	C7—N3—C3—C4	0.3 (2)
N4—C20—C19—C18	152.91 (17)	C7—C6—C5—C4	0.3 (3)
N4—C14—C13—C12	−155.25 (17)	C8—C7—N3—C3	179.5 (2)
N4—C8—C7—N3	3.2 (2)	C8—C7—C6—C5	−179.7 (2)
N4—C8—C7—C6	−177.55 (19)	C6—C7—N3—C3	0.2 (3)
N3—C7—C6—C5	−0.5 (3)	C6—C5—C4—C3	0.2 (3)
N3—C3—C4—C5	−0.5 (3)	C24—C23—C22—C21	0.8 (3)
C18—C19—N6—C15	−0.4 (3)	C24—C25—N7—C21	1.1 (3)
C18—C17—C16—C15	−0.9 (3)	C25—N7—C21—C22	−0.1 (3)
C19—N6—C15—C16	1.7 (2)	C25—C24—C23—C22	0.1 (3)

Bis(thiocyanato-κN)[tris(pyridin-2-ylmethyl)amine-κ⁴N,N',N'',N''']iron(II) pyridine monosolvate (py_115K)

Crystal data

[Fe(NCS)2(C18H18N4)]·C5H5N	F(000) = 1123.013
Mr = 541.49	Dx = 1.464 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
a = 14.7135 (9) Å	Cell parameters from 9693 reflections
b = 12.0011 (5) Å	θ = 2.1–30.9°
c = 14.8597 (8) Å	µ = 0.81 mm^−1
β = 110.561 (7)°	T = 115 K
V = 2456.8 (3) Å^3	Block, red
Z = 4	0.21 × 0.08 × 0.05 mm

Data collection

Rigaku XtaLAB Synergy-R diffractometer with a HyPix-Arc 100 detector	5013 independent reflections
Radiation source: micro-focus sealed X-ray tube, Mova (Mo) X-ray Source	3867 reflections with I ≥ 2σ(I)
Mirror monochromator	Rint = 0.038
Detector resolution: 10.0000 pixels mm^-1	θmax = 26.4°, θmin = 2.2°
ω scans	h = −18→18
Absorption correction: gaussian (CrysAlis PRO; Rigaku OD, 2025)	k = −15→15
Tmin = 0.817, Tmax = 1.000	l = −18→18
27020 measured reflections

Refinement

Refinement on F^2	43 constraints
Least-squares matrix: full	Primary atom site location: dual
R[F^2 > 2σ(F^2)] = 0.040	H-atom parameters constrained
wR(F^2) = 0.084	w = 1/[σ^2(Fo^2) + (0.0299P)^2 + 2.2132P] where P = (Fo^2 + 2Fc^2)/3
S = 1.06	(Δ/σ)max = −0.001
5013 reflections	Δρmax = 0.86 e Å^−3
316 parameters	Δρmin = −0.57 e Å^−3
0 restraints

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Fe1	0.32940 (2)	0.35957 (3)	0.67833 (2)	0.01381 (9)
S2	0.51857 (5)	0.03747 (6)	0.80021 (5)	0.02486 (16)
S1	0.21794 (6)	0.36342 (6)	0.94332 (5)	0.03148 (17)
N6	0.42177 (14)	0.48061 (16)	0.73865 (13)	0.0155 (4)
N5	0.21559 (14)	0.26861 (16)	0.60212 (13)	0.0157 (4)
N4	0.24731 (14)	0.48616 (16)	0.60600 (13)	0.0155 (4)
N3	0.38131 (14)	0.35694 (16)	0.57237 (13)	0.0163 (4)
N1	0.27712 (14)	0.37059 (16)	0.78327 (14)	0.0188 (4)
N2	0.40967 (15)	0.23386 (17)	0.74286 (14)	0.0193 (4)
C18	0.43470 (18)	0.6788 (2)	0.76140 (17)	0.0196 (5)
C19	0.38090 (17)	0.58270 (19)	0.72544 (16)	0.0168 (5)
C12	0.04722 (17)	0.2824 (2)	0.50413 (16)	0.0183 (5)
C13	0.13479 (17)	0.32959 (19)	0.56092 (16)	0.0161 (5)
C14	0.14469 (17)	0.4518 (2)	0.58345 (17)	0.0191 (5)
C1	0.25296 (18)	0.36914 (19)	0.84960 (17)	0.0193 (5)
C15	0.51749 (18)	0.4716 (2)	0.78726 (16)	0.0192 (5)
C20	0.27310 (17)	0.58335 (19)	0.67173 (16)	0.0182 (5)
N7	0.30048 (19)	0.1486 (2)	0.21514 (18)	0.0386 (6)
C10	0.12547 (18)	0.1050 (2)	0.53228 (16)	0.0201 (5)
C9	0.21105 (18)	0.15792 (19)	0.58726 (16)	0.0182 (5)
C7	0.34522 (17)	0.4355 (2)	0.50479 (16)	0.0179 (5)
C11	0.04220 (19)	0.1677 (2)	0.49020 (17)	0.0204 (5)
C2	0.45446 (17)	0.1522 (2)	0.76891 (16)	0.0182 (5)
C6	0.37694 (19)	0.4478 (2)	0.42755 (17)	0.0237 (6)
C8	0.26762 (19)	0.5094 (2)	0.51561 (17)	0.0226 (6)
C16	0.57563 (18)	0.5637 (2)	0.82647 (17)	0.0223 (5)
C17	0.53285 (18)	0.6686 (2)	0.81428 (17)	0.0218 (6)
C4	0.48588 (19)	0.2959 (2)	0.48975 (18)	0.0267 (6)
C3	0.45048 (18)	0.2883 (2)	0.56423 (17)	0.0226 (5)
C5	0.44853 (19)	0.3770 (2)	0.41992 (18)	0.0275 (6)
C23	0.2158 (2)	0.2237 (2)	0.3452 (2)	0.0318 (6)
C24	0.2804 (2)	0.1353 (2)	0.3683 (2)	0.0337 (7)
C22	0.1948 (2)	0.2738 (2)	0.2563 (2)	0.0333 (7)
C21	0.2388 (2)	0.2333 (3)	0.1942 (2)	0.0349 (7)
C25	0.3212 (2)	0.1019 (3)	0.3011 (2)	0.0372 (7)
H15	0.55133 (18)	0.3883 (2)	0.79650 (16)	0.0230 (6)*
H16	0.65404 (18)	0.5536 (2)	0.86638 (17)	0.0268 (7)*
H17	0.57648 (18)	0.7428 (2)	0.84629 (17)	0.0262 (7)*
H18	0.39974 (18)	0.7614 (2)	0.74799 (17)	0.0235 (6)*
H9	0.27723 (18)	0.10753 (19)	0.61966 (16)	0.0218 (6)*
H10	0.12387 (18)	0.0139 (2)	0.52225 (16)	0.0241 (6)*
H11	−0.02659 (19)	0.1275 (2)	0.44658 (17)	0.0244 (6)*
H12	−0.01730 (17)	0.3350 (2)	0.47063 (16)	0.0219 (6)*
H3	0.48006 (18)	0.2233 (2)	0.61929 (17)	0.0271 (7)*
H4	0.54291 (19)	0.2385 (2)	0.48586 (18)	0.0320 (7)*
H5	0.47520 (19)	0.3851 (2)	0.35951 (18)	0.0330 (7)*
H6	0.34565 (19)	0.5129 (2)	0.37306 (17)	0.0284 (7)*
H21	0.2215 (2)	0.2738 (3)	0.1235 (2)	0.0419 (8)*
H25	0.3737 (2)	0.0326 (3)	0.3203 (2)	0.0447 (9)*
H24	0.2991 (2)	0.0925 (2)	0.4382 (2)	0.0404 (8)*
H23	0.1820 (2)	0.2534 (2)	0.3963 (2)	0.0382 (8)*
H22	0.1441 (2)	0.3447 (2)	0.2351 (2)	0.0399 (8)*
H14	0.12201 (17)	0.4695 (2)	0.64588 (17)	0.0229 (6)*
H13	0.09693 (17)	0.5000 (2)	0.52084 (17)	0.0229 (6)*
H19	0.25166 (17)	0.66175 (19)	0.62983 (16)	0.0219 (6)*
H20	0.23383 (17)	0.57877 (19)	0.72328 (16)	0.0219 (6)*
H8	0.19981 (19)	0.4975 (2)	0.45271 (17)	0.0272 (7)*
H7	0.29029 (19)	0.5978 (2)	0.51599 (17)	0.0272 (7)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Fe1	0.01626 (17)	0.01365 (17)	0.01145 (16)	0.00169 (15)	0.00475 (13)	−0.00002 (14)
S2	0.0265 (4)	0.0219 (3)	0.0276 (3)	0.0063 (3)	0.0113 (3)	0.0052 (3)
S1	0.0463 (4)	0.0318 (4)	0.0215 (3)	−0.0146 (3)	0.0184 (3)	−0.0074 (3)
N6	0.0178 (11)	0.0145 (10)	0.0135 (9)	−0.0002 (8)	0.0046 (8)	0.0008 (8)
N5	0.0189 (11)	0.0144 (10)	0.0132 (9)	0.0024 (8)	0.0047 (8)	0.0001 (8)
N4	0.0168 (10)	0.0134 (10)	0.0143 (9)	0.0020 (8)	0.0032 (8)	0.0001 (8)
N3	0.0195 (10)	0.0184 (10)	0.0118 (9)	0.0018 (9)	0.0064 (8)	−0.0006 (8)
N1	0.0236 (11)	0.0180 (10)	0.0167 (10)	−0.0008 (9)	0.0093 (9)	−0.0018 (8)
N2	0.0217 (11)	0.0181 (11)	0.0172 (10)	0.0040 (9)	0.0058 (8)	0.0019 (9)
C18	0.0201 (13)	0.0188 (13)	0.0193 (12)	−0.0014 (10)	0.0060 (10)	−0.0033 (10)
C19	0.0207 (13)	0.0145 (12)	0.0150 (11)	−0.0012 (10)	0.0062 (10)	−0.0019 (9)
C12	0.0168 (13)	0.0192 (12)	0.0172 (11)	0.0003 (10)	0.0040 (10)	−0.0015 (10)
C13	0.0182 (13)	0.0142 (12)	0.0153 (11)	0.0008 (10)	0.0053 (10)	−0.0018 (9)
C14	0.0177 (12)	0.0146 (12)	0.0228 (13)	0.0030 (10)	0.0046 (10)	−0.0016 (10)
C1	0.0258 (13)	0.0154 (12)	0.0165 (12)	−0.0035 (10)	0.0072 (10)	−0.0020 (10)
C15	0.0184 (13)	0.0211 (13)	0.0161 (11)	0.0038 (10)	0.0036 (10)	0.0027 (10)
C20	0.0222 (13)	0.0144 (12)	0.0175 (12)	0.0017 (10)	0.0063 (10)	−0.0012 (9)
N7	0.0436 (15)	0.0419 (15)	0.0383 (14)	−0.0029 (13)	0.0242 (12)	−0.0086 (12)
C10	0.0254 (14)	0.0158 (12)	0.0176 (11)	−0.0013 (10)	0.0058 (10)	−0.0009 (9)
C9	0.0238 (13)	0.0143 (12)	0.0151 (11)	0.0022 (10)	0.0049 (10)	0.0004 (9)
C7	0.0203 (13)	0.0213 (12)	0.0118 (11)	−0.0021 (10)	0.0054 (10)	0.0008 (9)
C11	0.0231 (14)	0.0180 (13)	0.0191 (12)	−0.0032 (10)	0.0063 (10)	−0.0019 (10)
C2	0.0178 (12)	0.0200 (13)	0.0157 (11)	−0.0005 (11)	0.0046 (10)	0.0001 (10)
C6	0.0273 (14)	0.0296 (14)	0.0149 (12)	−0.0008 (12)	0.0083 (10)	0.0037 (11)
C8	0.0294 (15)	0.0228 (14)	0.0161 (12)	0.0054 (11)	0.0085 (11)	0.0052 (10)
C16	0.0170 (13)	0.0295 (14)	0.0174 (12)	−0.0006 (11)	0.0023 (10)	0.0018 (11)
C17	0.0226 (14)	0.0241 (14)	0.0189 (12)	−0.0047 (11)	0.0075 (11)	−0.0041 (10)
C4	0.0249 (14)	0.0345 (16)	0.0251 (13)	0.0039 (12)	0.0144 (12)	−0.0017 (12)
C3	0.0252 (14)	0.0270 (14)	0.0188 (12)	0.0045 (11)	0.0115 (11)	0.0003 (10)
C5	0.0279 (14)	0.0404 (17)	0.0187 (13)	−0.0004 (13)	0.0139 (11)	0.0004 (12)
C23	0.0303 (15)	0.0356 (16)	0.0352 (15)	−0.0077 (13)	0.0185 (13)	−0.0127 (13)
C24	0.0384 (16)	0.0333 (16)	0.0322 (15)	−0.0084 (14)	0.0159 (13)	−0.0052 (13)
C22	0.0289 (15)	0.0335 (16)	0.0388 (16)	−0.0029 (13)	0.0136 (13)	−0.0037 (13)
C21	0.0340 (16)	0.0400 (17)	0.0332 (16)	−0.0057 (14)	0.0149 (13)	−0.0014 (14)
C25	0.0395 (18)	0.0342 (16)	0.0426 (18)	−0.0001 (14)	0.0202 (15)	−0.0066 (14)

Geometric parameters (Å, º)

Fe1—N6	1.976 (2)	C20—H20	1.1110
Fe1—N5	1.986 (2)	N7—C21	1.324 (4)
Fe1—N4	2.0025 (19)	N7—C25	1.328 (4)
Fe1—N3	1.9769 (19)	C10—C9	1.390 (3)
Fe1—N1	1.971 (2)	C10—C11	1.386 (4)
Fe1—N2	1.948 (2)	C10—H10	1.1030
S2—C2	1.642 (3)	C9—H9	1.1030
S1—C1	1.647 (2)	C7—C6	1.390 (3)
N6—C19	1.349 (3)	C7—C8	1.498 (3)
N6—C15	1.343 (3)	C11—H11	1.1030
N5—C13	1.346 (3)	C6—C5	1.388 (4)
N5—C9	1.344 (3)	C6—H6	1.1030
N4—C14	1.485 (3)	C8—H8	1.1110
N4—C20	1.483 (3)	C8—H7	1.1110
N4—C8	1.501 (3)	C16—C17	1.390 (4)
N3—C7	1.343 (3)	C16—H16	1.1030
N3—C3	1.348 (3)	C17—H17	1.1030
N1—C1	1.159 (3)	C4—C3	1.382 (3)
N2—C2	1.168 (3)	C4—C5	1.388 (4)
C18—C19	1.394 (3)	C4—H4	1.1030
C18—C17	1.386 (3)	C3—H3	1.1030
C18—H18	1.1030	C5—H5	1.1030
C19—C20	1.505 (3)	C23—C24	1.384 (4)
C12—C13	1.389 (3)	C23—C22	1.385 (4)
C12—C11	1.389 (3)	C23—H23	1.1030
C12—H12	1.1030	C24—C25	1.393 (4)
C13—C14	1.500 (3)	C24—H24	1.1030
C14—H14	1.1110	C22—C21	1.387 (4)
C14—H13	1.1110	C22—H22	1.1030
C15—C16	1.394 (3)	C21—H21	1.1030
C15—H15	1.1030	C25—H25	1.1030
C20—H19	1.1110
N5—Fe1—N6	166.01 (8)	H20—C20—N4	109.91 (12)
N4—Fe1—N6	82.82 (8)	H20—C20—C19	109.91 (12)
N4—Fe1—N5	83.23 (8)	H20—C20—H19	108.3
N3—Fe1—N6	88.65 (8)	C25—N7—C21	117.1 (3)
N3—Fe1—N5	91.22 (8)	C11—C10—C9	119.5 (2)
N3—Fe1—N4	85.04 (8)	H10—C10—C9	120.27 (14)
N1—Fe1—N6	89.38 (8)	H10—C10—C11	120.27 (15)
N1—Fe1—N5	90.16 (8)	C10—C9—N5	122.0 (2)
N1—Fe1—N4	92.54 (8)	H9—C9—N5	118.99 (14)
N1—Fe1—N3	177.05 (8)	H9—C9—C10	118.99 (14)
N2—Fe1—N6	98.31 (8)	C6—C7—N3	122.2 (2)
N2—Fe1—N5	95.68 (8)	C8—C7—N3	116.8 (2)
N2—Fe1—N4	177.23 (8)	C8—C7—C6	121.0 (2)
N2—Fe1—N3	92.45 (8)	C10—C11—C12	118.6 (2)
N2—Fe1—N1	90.01 (8)	H11—C11—C12	120.72 (15)
C19—N6—Fe1	113.66 (15)	H11—C11—C10	120.72 (15)
C15—N6—Fe1	127.53 (16)	N2—C2—S2	177.0 (2)
C15—N6—C19	118.8 (2)	C5—C6—C7	119.1 (2)
C13—N5—Fe1	113.17 (15)	H6—C6—C7	120.44 (15)
C9—N5—Fe1	128.31 (17)	H6—C6—C5	120.44 (15)
C9—N5—C13	118.5 (2)	C7—C8—N4	112.63 (19)
C14—N4—Fe1	106.52 (14)	H8—C8—N4	109.07 (12)
C20—N4—Fe1	106.06 (14)	H8—C8—C7	109.07 (13)
C20—N4—C14	111.81 (18)	H7—C8—N4	109.07 (13)
C8—N4—Fe1	110.43 (14)	H7—C8—C7	109.07 (14)
C8—N4—C14	110.84 (18)	H7—C8—H8	107.8
C8—N4—C20	110.97 (18)	C17—C16—C15	118.7 (2)
C7—N3—Fe1	114.98 (16)	H16—C16—C15	120.65 (15)
C3—N3—Fe1	126.61 (16)	H16—C16—C17	120.65 (15)
C3—N3—C7	118.3 (2)	C16—C17—C18	119.2 (2)
C1—N1—Fe1	173.3 (2)	H17—C17—C18	120.42 (15)
C2—N2—Fe1	170.58 (19)	H17—C17—C16	120.42 (15)
C17—C18—C19	118.9 (2)	C5—C4—C3	118.9 (2)
H18—C18—C19	120.56 (14)	H4—C4—C3	120.53 (16)
H18—C18—C17	120.56 (15)	H4—C4—C5	120.53 (15)
C18—C19—N6	122.1 (2)	C4—C3—N3	122.7 (2)
C20—C19—N6	114.5 (2)	H3—C3—N3	118.65 (13)
C20—C19—C18	123.4 (2)	H3—C3—C4	118.65 (16)
C11—C12—C13	119.0 (2)	C4—C5—C6	118.7 (2)
H12—C12—C13	120.52 (14)	H5—C5—C6	120.64 (15)
H12—C12—C11	120.52 (15)	H5—C5—C4	120.64 (15)
C12—C13—N5	122.5 (2)	C22—C23—C24	118.2 (3)
C14—C13—N5	115.4 (2)	H23—C23—C24	120.88 (17)
C14—C13—C12	122.1 (2)	H23—C23—C22	120.88 (17)
C13—C14—N4	109.45 (19)	C25—C24—C23	118.3 (3)
H14—C14—N4	109.78 (12)	H24—C24—C23	120.87 (17)
H14—C14—C13	109.78 (13)	H24—C24—C25	120.87 (19)
H13—C14—N4	109.78 (12)	C21—C22—C23	118.8 (3)
H13—C14—C13	109.78 (13)	H22—C22—C23	120.58 (17)
H13—C14—H14	108.2	H22—C22—C21	120.58 (18)
N1—C1—S1	178.4 (2)	C22—C21—N7	123.6 (3)
C16—C15—N6	122.3 (2)	H21—C21—N7	118.18 (16)
H15—C15—N6	118.84 (13)	H21—C21—C22	118.18 (18)
H15—C15—C16	118.84 (15)	C24—C25—N7	123.9 (3)
C19—C20—N4	108.88 (19)	H25—C25—N7	118.06 (17)
H19—C20—N4	109.91 (12)	H25—C25—C24	118.06 (19)
H19—C20—C19	109.91 (13)
Fe1—N6—C19—C18	−179.02 (15)	C19—C18—C17—C16	2.7 (3)
Fe1—N6—C19—C20	2.66 (16)	C19—C20—N4—C14	155.08 (18)
Fe1—N6—C15—C16	179.71 (18)	C19—C20—N4—C8	−80.6 (2)
Fe1—N5—C13—C12	179.65 (15)	C12—C13—N5—C9	0.2 (3)
Fe1—N5—C13—C14	−2.50 (16)	C12—C11—C10—C9	0.3 (3)
Fe1—N5—C9—C10	179.57 (19)	C13—N5—C9—C10	−1.1 (2)
Fe1—N4—C14—C13	−36.82 (14)	C13—C12—C11—C10	−1.1 (3)
Fe1—N4—C20—C19	39.36 (14)	C13—C14—N4—C20	−152.27 (18)
Fe1—N4—C8—C7	−1.88 (15)	C13—C14—N4—C8	83.3 (2)
Fe1—N3—C7—C6	177.40 (17)	C14—N4—C8—C7	−119.69 (19)
Fe1—N3—C7—C8	−3.27 (18)	C14—C13—N5—C9	178.1 (2)
Fe1—N3—C3—C4	−176.7 (2)	C14—C13—C12—C11	−176.8 (2)
N6—C19—C18—C17	−1.5 (3)	C15—N6—C19—C20	−178.9 (2)
N6—C19—C20—N4	−28.7 (2)	C20—N4—C8—C7	115.45 (19)
N6—C15—C16—C17	−0.3 (3)	C20—C19—C18—C17	176.6 (2)
N5—C13—C12—C11	0.9 (3)	N7—C21—C22—C23	−0.1 (3)
N5—C13—C14—N4	26.9 (2)	N7—C25—C24—C23	−1.2 (4)
N5—C9—C10—C11	0.8 (3)	C7—N3—C3—C4	0.4 (3)
N4—C14—C13—C12	−155.29 (18)	C7—C6—C5—C4	0.2 (3)
N4—C20—C19—C18	153.05 (18)	C6—C7—N3—C3	−0.0 (3)
N4—C8—C7—N3	3.4 (2)	C6—C5—C4—C3	0.1 (3)
N4—C8—C7—C6	−177.3 (2)	C8—C7—N3—C3	179.3 (2)
N3—C7—C6—C5	−0.3 (3)	C8—C7—C6—C5	−179.6 (2)
N3—C3—C4—C5	−0.4 (3)	C24—C23—C22—C21	0.3 (3)
C18—C19—N6—C15	−0.6 (3)	C24—C25—N7—C21	1.4 (4)
C18—C17—C16—C15	−1.8 (3)	C22—C23—C24—C25	0.3 (3)
C19—N6—C15—C16	1.5 (2)	C22—C21—N7—C25	−0.8 (3)

Bis(thiocyanato-κN)[tris(pyridin-2-ylmethyl)amine-κ⁴N,N',N'',N''']iron(II) pyridine monosolvate (py_135K)

Crystal data

[Fe(NCS)2(C18H18N4)]·C5H5N	F(000) = 1123.013
Mr = 541.49	Dx = 1.457 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
a = 14.7531 (9) Å	Cell parameters from 9620 reflections
b = 12.0107 (6) Å	θ = 2.1–30.5°
c = 14.8834 (8) Å	µ = 0.81 mm^−1
β = 110.619 (7)°	T = 135 K
V = 2468.3 (3) Å^3	Block, red
Z = 4	0.21 × 0.08 × 0.05 mm

Data collection

Rigaku XtaLAB Synergy-R diffractometer with a HyPix-Arc 100 detector	5036 independent reflections
Radiation source: micro-focus sealed X-ray tube, Mova (Mo) X-ray Source	3854 reflections with I ≥ 2σ(I)
Mirror monochromator	Rint = 0.037
Detector resolution: 10.0000 pixels mm^-1	θmax = 26.4°, θmin = 2.2°
ω scans	h = −18→18
Absorption correction: gaussian (CrysAlis PRO; Rigaku OD, 2025)	k = −15→15
Tmin = 0.822, Tmax = 1.000	l = −18→18
27436 measured reflections

Refinement

Refinement on F^2	43 constraints
Least-squares matrix: full	Primary atom site location: dual
R[F^2 > 2σ(F^2)] = 0.040	H-atom parameters constrained
wR(F^2) = 0.085	w = 1/[σ^2(Fo^2) + (0.0301P)^2 + 2.2495P] where P = (Fo^2 + 2Fc^2)/3
S = 1.05	(Δ/σ)max = −0.0004
5036 reflections	Δρmax = 0.63 e Å^−3
316 parameters	Δρmin = −0.51 e Å^−3
0 restraints

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Fe1	0.32965 (2)	0.35881 (3)	0.67890 (2)	0.01679 (9)
S2	0.51837 (5)	0.03672 (6)	0.80032 (5)	0.02951 (16)
S1	0.21862 (6)	0.36317 (6)	0.94389 (5)	0.03712 (19)
N6	0.42190 (14)	0.48026 (16)	0.73894 (13)	0.0179 (4)
N4	0.24767 (14)	0.48583 (16)	0.60614 (13)	0.0170 (4)
N3	0.38129 (14)	0.35656 (17)	0.57252 (13)	0.0188 (4)
N5	0.21533 (14)	0.26822 (16)	0.60251 (13)	0.0176 (4)
N1	0.27733 (14)	0.37047 (16)	0.78386 (14)	0.0221 (4)
N2	0.40945 (15)	0.23289 (18)	0.74314 (14)	0.0230 (5)
C18	0.43456 (18)	0.6787 (2)	0.76076 (17)	0.0223 (5)
C19	0.38103 (17)	0.5825 (2)	0.72507 (16)	0.0195 (5)
C13	0.13513 (17)	0.32978 (19)	0.56146 (16)	0.0189 (5)
C12	0.04743 (18)	0.2832 (2)	0.50466 (17)	0.0215 (5)
C1	0.25358 (18)	0.3690 (2)	0.85029 (17)	0.0220 (5)
C14	0.14547 (17)	0.4518 (2)	0.58409 (17)	0.0216 (5)
C15	0.51749 (18)	0.4718 (2)	0.78755 (17)	0.0229 (5)
C7	0.34523 (18)	0.4350 (2)	0.50511 (16)	0.0205 (5)
C9	0.21014 (18)	0.15766 (19)	0.58731 (16)	0.0209 (5)
C10	0.12499 (19)	0.1050 (2)	0.53224 (17)	0.0235 (5)
C20	0.27384 (17)	0.58317 (19)	0.67180 (17)	0.0209 (5)
C11	0.04237 (19)	0.1687 (2)	0.49080 (17)	0.0231 (5)
N7	0.29991 (19)	0.1494 (2)	0.21504 (18)	0.0442 (6)
C2	0.45421 (18)	0.1517 (2)	0.76876 (16)	0.0228 (5)
C6	0.37655 (19)	0.4477 (2)	0.42781 (17)	0.0274 (6)
C8	0.26765 (19)	0.5084 (2)	0.51587 (17)	0.0248 (6)
C16	0.57491 (18)	0.5636 (2)	0.82613 (17)	0.0255 (6)
C17	0.53256 (18)	0.6686 (2)	0.81322 (17)	0.0249 (6)
C3	0.45040 (19)	0.2883 (2)	0.56433 (17)	0.0257 (6)
C4	0.4855 (2)	0.2961 (2)	0.48986 (18)	0.0311 (6)
C5	0.44811 (19)	0.3772 (2)	0.42049 (18)	0.0318 (6)
C23	0.2159 (2)	0.2236 (3)	0.3450 (2)	0.0372 (7)
C24	0.2799 (2)	0.1353 (3)	0.3680 (2)	0.0381 (7)
C22	0.1946 (2)	0.2740 (3)	0.2566 (2)	0.0391 (7)
C25	0.3204 (2)	0.1022 (3)	0.3006 (2)	0.0421 (7)
C21	0.2381 (2)	0.2339 (3)	0.1945 (2)	0.0402 (7)
H15	0.55153 (18)	0.3888 (2)	0.79712 (17)	0.0275 (6)*
H16	0.65305 (18)	0.5536 (2)	0.86649 (17)	0.0306 (7)*
H17	0.57639 (18)	0.7429 (2)	0.84431 (17)	0.0299 (7)*
H18	0.39954 (18)	0.7612 (2)	0.74746 (17)	0.0268 (6)*
H3	0.48022 (19)	0.2235 (2)	0.61937 (17)	0.0308 (7)*
H4	0.5423 (2)	0.2387 (2)	0.48575 (18)	0.0373 (8)*
H5	0.47482 (19)	0.3856 (2)	0.36030 (18)	0.0382 (8)*
H6	0.34505 (19)	0.5126 (2)	0.37332 (17)	0.0329 (7)*
H9	0.27597 (18)	0.10699 (19)	0.61980 (16)	0.0251 (6)*
H10	0.12308 (19)	0.0141 (2)	0.52161 (17)	0.0282 (7)*
H11	−0.02653 (19)	0.1289 (2)	0.44738 (17)	0.0277 (6)*
H12	−0.01681 (18)	0.3361 (2)	0.47128 (17)	0.0258 (6)*
H25	0.3726 (2)	0.0326 (3)	0.3195 (2)	0.0505 (9)*
H21	0.2203 (2)	0.2744 (3)	0.1239 (2)	0.0482 (9)*
H22	0.1439 (2)	0.3448 (3)	0.2358 (2)	0.0469 (9)*
H23	0.1825 (2)	0.2532 (3)	0.3963 (2)	0.0447 (8)*
H24	0.2984 (2)	0.0923 (3)	0.4376 (2)	0.0457 (8)*
H14	0.12331 (17)	0.4695 (2)	0.64669 (17)	0.0259 (6)*
H13	0.09763 (17)	0.5001 (2)	0.52174 (17)	0.0259 (6)*
H19	0.25242 (17)	0.66146 (19)	0.62989 (17)	0.0250 (6)*
H20	0.23489 (17)	0.57882 (19)	0.72343 (17)	0.0250 (6)*
H8	0.19993 (19)	0.4959 (2)	0.45319 (17)	0.0298 (7)*
H7	0.28982 (19)	0.5968 (2)	0.51571 (17)	0.0298 (7)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Fe1	0.01915 (18)	0.01674 (17)	0.01499 (16)	0.00135 (15)	0.00665 (13)	−0.00122 (14)
S2	0.0309 (4)	0.0280 (4)	0.0318 (4)	0.0056 (3)	0.0138 (3)	0.0054 (3)
S1	0.0554 (5)	0.0367 (4)	0.0250 (3)	−0.0180 (4)	0.0213 (3)	−0.0084 (3)
N6	0.0202 (11)	0.0183 (11)	0.0150 (9)	0.0015 (9)	0.0057 (8)	0.0011 (8)
N4	0.0197 (10)	0.0140 (10)	0.0164 (9)	0.0028 (8)	0.0052 (8)	−0.0003 (8)
N3	0.0229 (10)	0.0214 (10)	0.0134 (9)	0.0024 (9)	0.0082 (8)	0.0007 (8)
N5	0.0217 (11)	0.0161 (10)	0.0140 (9)	0.0020 (9)	0.0051 (8)	−0.0005 (8)
N1	0.0280 (11)	0.0202 (11)	0.0209 (10)	−0.0005 (9)	0.0121 (9)	−0.0009 (8)
N2	0.0254 (11)	0.0213 (12)	0.0215 (10)	0.0066 (10)	0.0072 (9)	0.0016 (9)
C18	0.0243 (14)	0.0211 (13)	0.0218 (12)	−0.0002 (11)	0.0083 (11)	−0.0026 (10)
C19	0.0234 (13)	0.0186 (13)	0.0159 (11)	−0.0011 (10)	0.0062 (10)	−0.0020 (9)
C13	0.0209 (13)	0.0166 (12)	0.0186 (11)	0.0013 (10)	0.0064 (10)	−0.0006 (9)
C12	0.0207 (13)	0.0206 (13)	0.0220 (12)	0.0001 (10)	0.0061 (10)	−0.0001 (10)
C1	0.0278 (13)	0.0192 (12)	0.0180 (12)	−0.0027 (11)	0.0069 (10)	−0.0017 (10)
C14	0.0207 (13)	0.0163 (12)	0.0252 (13)	0.0022 (10)	0.0048 (10)	−0.0024 (10)
C15	0.0221 (13)	0.0257 (14)	0.0196 (11)	0.0011 (11)	0.0058 (10)	0.0032 (10)
C7	0.0247 (13)	0.0228 (13)	0.0143 (11)	−0.0011 (10)	0.0072 (10)	0.0009 (10)
C9	0.0279 (14)	0.0168 (13)	0.0172 (11)	0.0028 (10)	0.0068 (10)	−0.0002 (9)
C10	0.0320 (15)	0.0163 (12)	0.0230 (12)	−0.0009 (11)	0.0106 (11)	−0.0003 (10)
C20	0.0228 (13)	0.0159 (12)	0.0232 (12)	0.0018 (10)	0.0073 (10)	−0.0023 (10)
C11	0.0252 (14)	0.0208 (13)	0.0217 (12)	−0.0024 (10)	0.0064 (11)	−0.0018 (10)
N7	0.0491 (16)	0.0491 (17)	0.0432 (15)	−0.0036 (14)	0.0273 (13)	−0.0103 (13)
C2	0.0224 (13)	0.0279 (15)	0.0177 (11)	−0.0016 (12)	0.0067 (10)	0.0013 (11)
C6	0.0318 (15)	0.0337 (15)	0.0183 (12)	−0.0008 (12)	0.0107 (11)	0.0053 (11)
C8	0.0314 (15)	0.0240 (14)	0.0180 (12)	0.0081 (11)	0.0075 (11)	0.0072 (10)
C16	0.0194 (13)	0.0344 (15)	0.0188 (12)	−0.0005 (11)	0.0019 (10)	0.0025 (11)
C17	0.0260 (14)	0.0283 (15)	0.0200 (12)	−0.0070 (11)	0.0076 (11)	−0.0060 (10)
C3	0.0286 (14)	0.0299 (14)	0.0211 (13)	0.0054 (11)	0.0119 (11)	−0.0007 (11)
C4	0.0313 (15)	0.0413 (17)	0.0259 (14)	0.0042 (13)	0.0168 (12)	−0.0036 (12)
C5	0.0312 (15)	0.0478 (18)	0.0210 (13)	0.0004 (13)	0.0148 (11)	0.0005 (12)
C23	0.0379 (17)	0.0396 (17)	0.0409 (17)	−0.0082 (14)	0.0222 (14)	−0.0121 (14)
C24	0.0437 (17)	0.0385 (17)	0.0359 (16)	−0.0085 (15)	0.0186 (14)	−0.0044 (14)
C22	0.0311 (16)	0.0416 (18)	0.0466 (18)	−0.0033 (14)	0.0161 (14)	−0.0058 (15)
C25	0.0453 (19)	0.0378 (17)	0.0459 (18)	0.0012 (15)	0.0194 (15)	−0.0064 (15)
C21	0.0391 (17)	0.0463 (19)	0.0368 (16)	−0.0070 (15)	0.0154 (14)	−0.0024 (14)

Geometric parameters (Å, º)

Fe1—N6	1.980 (2)	C7—C8	1.498 (3)
Fe1—N4	2.0102 (19)	C9—C10	1.387 (4)
Fe1—N3	1.9844 (19)	C9—H9	1.1030
Fe1—N5	1.993 (2)	C10—C11	1.386 (4)
Fe1—N1	1.976 (2)	C10—H10	1.1030
Fe1—N2	1.948 (2)	C20—H19	1.1110
S2—C2	1.646 (3)	C20—H20	1.1110
S1—C1	1.648 (2)	C11—H11	1.1030
N6—C19	1.351 (3)	N7—C25	1.329 (4)
N6—C15	1.343 (3)	N7—C21	1.325 (4)
N4—C14	1.483 (3)	C6—C5	1.387 (4)
N4—C20	1.485 (3)	C6—H6	1.1030
N4—C8	1.498 (3)	C8—H8	1.1110
N3—C7	1.342 (3)	C8—H7	1.1110
N3—C3	1.347 (3)	C16—C17	1.390 (4)
N5—C13	1.346 (3)	C16—H16	1.1030
N5—C9	1.345 (3)	C17—H17	1.1030
N1—C1	1.160 (3)	C3—C4	1.382 (3)
N2—C2	1.164 (3)	C3—H3	1.1030
C18—C19	1.395 (3)	C4—C5	1.385 (4)
C18—C17	1.385 (3)	C4—H4	1.1030
C18—H18	1.1030	C5—H5	1.1030
C19—C20	1.499 (3)	C23—C24	1.379 (4)
C13—C12	1.390 (3)	C23—C22	1.381 (4)
C13—C14	1.500 (3)	C23—H23	1.1030
C12—C11	1.390 (3)	C24—C25	1.394 (4)
C12—H12	1.1030	C24—H24	1.1030
C14—H14	1.1110	C22—C21	1.384 (4)
C14—H13	1.1110	C22—H22	1.1030
C15—C16	1.386 (4)	C25—H25	1.1030
C15—H15	1.1030	C21—H21	1.1030
C7—C6	1.391 (3)
N4—Fe1—N6	82.62 (8)	C10—C9—N5	122.4 (2)
N3—Fe1—N6	88.51 (8)	H9—C9—N5	118.81 (14)
N3—Fe1—N4	84.70 (8)	H9—C9—C10	118.81 (15)
N5—Fe1—N6	165.64 (8)	C11—C10—C9	118.9 (2)
N5—Fe1—N4	83.06 (8)	H10—C10—C9	120.55 (15)
N5—Fe1—N3	91.31 (8)	H10—C10—C11	120.55 (15)
N1—Fe1—N6	89.36 (8)	C19—C20—N4	108.97 (19)
N1—Fe1—N4	92.51 (8)	H19—C20—N4	109.89 (12)
N1—Fe1—N3	176.69 (8)	H19—C20—C19	109.89 (13)
N1—Fe1—N5	90.12 (8)	H20—C20—N4	109.89 (12)
N2—Fe1—N6	98.62 (8)	H20—C20—C19	109.89 (12)
N2—Fe1—N4	177.02 (8)	H20—C20—H19	108.3
N2—Fe1—N3	92.61 (8)	C10—C11—C12	119.2 (2)
N2—Fe1—N5	95.74 (8)	H11—C11—C12	120.42 (15)
N2—Fe1—N1	90.22 (8)	H11—C11—C10	120.42 (15)
C19—N6—Fe1	113.68 (15)	C21—N7—C25	117.0 (3)
C15—N6—Fe1	127.73 (16)	N2—C2—S2	177.4 (2)
C15—N6—C19	118.6 (2)	C5—C6—C7	118.8 (2)
C14—N4—Fe1	106.38 (14)	H6—C6—C7	120.59 (15)
C20—N4—Fe1	105.98 (14)	H6—C6—C5	120.59 (15)
C20—N4—C14	111.77 (18)	C7—C8—N4	112.86 (19)
C8—N4—Fe1	110.46 (14)	H8—C8—N4	109.02 (13)
C8—N4—C14	110.93 (18)	H8—C8—C7	109.02 (13)
C8—N4—C20	111.10 (19)	H7—C8—N4	109.02 (13)
C7—N3—Fe1	115.12 (16)	H7—C8—C7	109.02 (14)
C3—N3—Fe1	126.60 (16)	H7—C8—H8	107.8
C3—N3—C7	118.2 (2)	C17—C16—C15	119.0 (2)
C13—N5—Fe1	113.03 (15)	H16—C16—C15	120.50 (15)
C9—N5—Fe1	128.45 (17)	H16—C16—C17	120.50 (15)
C9—N5—C13	118.5 (2)	C16—C17—C18	119.1 (2)
C1—N1—Fe1	172.9 (2)	H17—C17—C18	120.45 (15)
C2—N2—Fe1	170.48 (19)	H17—C17—C16	120.45 (15)
C17—C18—C19	118.7 (2)	C4—C3—N3	122.8 (2)
H18—C18—C19	120.64 (14)	H3—C3—N3	118.61 (14)
H18—C18—C17	120.64 (15)	H3—C3—C4	118.61 (16)
C18—C19—N6	122.2 (2)	C5—C4—C3	118.8 (3)
C20—C19—N6	114.6 (2)	H4—C4—C3	120.62 (16)
C20—C19—C18	123.2 (2)	H4—C4—C5	120.62 (15)
C12—C13—N5	122.5 (2)	C4—C5—C6	119.0 (2)
C14—C13—N5	115.6 (2)	H5—C5—C6	120.48 (15)
C14—C13—C12	121.9 (2)	H5—C5—C4	120.48 (15)
C11—C12—C13	118.6 (2)	C22—C23—C24	118.6 (3)
H12—C12—C13	120.70 (14)	H23—C23—C24	120.69 (17)
H12—C12—C11	120.70 (15)	H23—C23—C22	120.69 (18)
N1—C1—S1	178.3 (2)	C25—C24—C23	118.1 (3)
C13—C14—N4	109.51 (19)	H24—C24—C23	120.95 (17)
H14—C14—N4	109.77 (12)	H24—C24—C25	120.95 (19)
H14—C14—C13	109.77 (13)	C21—C22—C23	118.7 (3)
H13—C14—N4	109.77 (12)	H22—C22—C23	120.64 (18)
H13—C14—C13	109.77 (13)	H22—C22—C21	120.64 (19)
H13—C14—H14	108.2	C24—C25—N7	123.8 (3)
C16—C15—N6	122.4 (2)	H25—C25—N7	118.10 (18)
H15—C15—N6	118.80 (14)	H25—C25—C24	118.10 (19)
H15—C15—C16	118.80 (15)	C22—C21—N7	123.7 (3)
C6—C7—N3	122.4 (2)	H21—C21—N7	118.14 (17)
C8—C7—N3	116.7 (2)	H21—C21—C22	118.14 (19)
C8—C7—C6	120.9 (2)
Fe1—N6—C19—C18	−179.12 (15)	C19—C18—C17—C16	1.9 (3)
Fe1—N6—C19—C20	3.00 (16)	C19—C20—N4—C14	155.01 (18)
Fe1—N6—C15—C16	179.69 (19)	C19—C20—N4—C8	−80.5 (2)
Fe1—N4—C14—C13	−37.16 (14)	C13—N5—C9—C10	−1.0 (2)
Fe1—N4—C20—C19	39.52 (14)	C13—C12—C11—C10	−1.3 (3)
Fe1—N4—C8—C7	−2.35 (15)	C13—C14—N4—C20	−152.40 (18)
Fe1—N3—C7—C6	177.39 (17)	C13—C14—N4—C8	83.0 (2)
Fe1—N3—C7—C8	−3.46 (18)	C12—C13—N5—C9	0.4 (3)
Fe1—N3—C3—C4	−176.8 (2)	C12—C11—C10—C9	0.7 (3)
Fe1—N5—C13—C12	179.66 (15)	C14—N4—C8—C7	−120.06 (19)
Fe1—N5—C13—C14	−2.61 (16)	C14—C13—N5—C9	178.1 (2)
Fe1—N5—C9—C10	179.86 (19)	C14—C13—C12—C11	−176.8 (2)
N6—C19—C18—C17	−0.9 (3)	C15—N6—C19—C20	−178.9 (2)
N6—C19—C20—N4	−29.0 (2)	C7—N3—C3—C4	0.2 (3)
N6—C15—C16—C17	−0.8 (3)	C7—C6—C5—C4	0.5 (3)
N4—C14—C13—N5	27.2 (2)	C7—C8—N4—C20	115.0 (2)
N4—C14—C13—C12	−155.02 (18)	C20—C19—C18—C17	176.8 (2)
N4—C20—C19—C18	153.12 (18)	N7—C25—C24—C23	−1.1 (4)
N4—C8—C7—N3	3.9 (2)	N7—C21—C22—C23	−0.3 (4)
N4—C8—C7—C6	−177.0 (2)	C6—C7—N3—C3	0.1 (3)
N3—C7—C6—C5	−0.4 (3)	C6—C5—C4—C3	−0.2 (3)
N3—C3—C4—C5	−0.1 (3)	C8—C7—N3—C3	179.3 (2)
N5—C13—C12—C11	0.8 (3)	C8—C7—C6—C5	−179.5 (3)
N5—C9—C10—C11	0.4 (3)	C24—C23—C22—C21	0.1 (3)
C18—C19—N6—C15	−1.0 (3)	C24—C25—N7—C21	1.0 (4)
C18—C17—C16—C15	−1.1 (3)	C22—C23—C24—C25	0.5 (3)
C19—N6—C15—C16	1.8 (2)	C22—C21—N7—C25	−0.2 (4)

Bis(thiocyanato-κN)[tris(pyridin-2-ylmethyl)amine-κ⁴N,N',N'',N''']iron(II) pyridine monosolvate (py_145K)

Crystal data

[Fe(NCS)2(C18H18N4)]·C5H5N	F(000) = 1123.013
Mr = 541.49	Dx = 1.450 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
a = 14.8047 (9) Å	Cell parameters from 9612 reflections
b = 12.0082 (6) Å	θ = 2.1–30.5°
c = 14.9005 (8) Å	µ = 0.81 mm^−1
β = 110.601 (7)°	T = 145 K
V = 2479.6 (3) Å^3	Block, red
Z = 4	0.21 × 0.08 × 0.05 mm

Data collection

Rigaku XtaLAB Synergy-R diffractometer with a HyPix-Arc 100 detector	5060 independent reflections
Radiation source: micro-focus sealed X-ray tube, Mova (Mo) X-ray Source	3856 reflections with I ≥ 2σ(I)
Mirror monochromator	Rint = 0.036
Detector resolution: 10.0000 pixels mm^-1	θmax = 26.4°, θmin = 2.2°
ω scans	h = −18→18
Absorption correction: gaussian (CrysAlis PRO; Rigaku OD, 2025)	k = −15→15
Tmin = 0.827, Tmax = 1.000	l = −18→18
27601 measured reflections

Refinement

Refinement on F^2	43 constraints
Least-squares matrix: full	Primary atom site location: dual
R[F^2 > 2σ(F^2)] = 0.043	H-atom parameters constrained
wR(F^2) = 0.089	w = 1/[σ^2(Fo^2) + (0.0275P)^2 + 2.8669P] where P = (Fo^2 + 2Fc^2)/3
S = 1.06	(Δ/σ)max = 0.001
5060 reflections	Δρmax = 1.02 e Å^−3
316 parameters	Δρmin = −0.67 e Å^−3
0 restraints

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Fe1	0.33021 (3)	0.35779 (3)	0.67996 (2)	0.01988 (10)
S2	0.51848 (6)	0.03519 (6)	0.80055 (5)	0.03395 (18)
S1	0.21866 (6)	0.36386 (7)	0.94458 (5)	0.0423 (2)
N3	0.38161 (14)	0.35570 (18)	0.57253 (13)	0.0206 (4)
N6	0.42241 (15)	0.48062 (17)	0.73925 (14)	0.0205 (5)
N5	0.21507 (15)	0.26788 (17)	0.60300 (13)	0.0193 (4)
N4	0.24830 (14)	0.48568 (16)	0.60643 (14)	0.0187 (4)
N1	0.27786 (16)	0.37046 (18)	0.78499 (15)	0.0257 (5)
N2	0.40956 (16)	0.2315 (2)	0.74371 (15)	0.0275 (5)
C19	0.38150 (18)	0.5829 (2)	0.72494 (16)	0.0207 (5)
C18	0.43474 (19)	0.6787 (2)	0.75992 (18)	0.0247 (6)
C12	0.04807 (19)	0.2841 (2)	0.50526 (17)	0.0236 (6)
C13	0.13570 (18)	0.3301 (2)	0.56212 (17)	0.0209 (5)
C14	0.14656 (18)	0.4521 (2)	0.58502 (18)	0.0232 (5)
C1	0.25405 (19)	0.3693 (2)	0.85136 (18)	0.0250 (6)
C9	0.2095 (2)	0.1575 (2)	0.58744 (17)	0.0244 (6)
C7	0.34538 (18)	0.4345 (2)	0.50544 (17)	0.0226 (5)
C20	0.27463 (18)	0.5833 (2)	0.67191 (18)	0.0229 (6)
C15	0.51732 (19)	0.4726 (2)	0.78777 (18)	0.0261 (6)
N7	0.2989 (2)	0.1501 (2)	0.2151 (2)	0.0475 (7)
C10	0.1241 (2)	0.1056 (2)	0.53230 (18)	0.0274 (6)
C11	0.0417 (2)	0.1694 (2)	0.49072 (18)	0.0264 (6)
C8	0.2678 (2)	0.5073 (2)	0.51616 (18)	0.0284 (6)
C17	0.5325 (2)	0.6695 (2)	0.81263 (18)	0.0281 (6)
C3	0.4505 (2)	0.2878 (2)	0.56429 (18)	0.0278 (6)
C16	0.5745 (2)	0.5643 (2)	0.82598 (18)	0.0295 (6)
C6	0.3769 (2)	0.4471 (2)	0.42846 (18)	0.0303 (6)
C2	0.45425 (19)	0.1499 (2)	0.76913 (18)	0.0268 (6)
C4	0.4856 (2)	0.2957 (3)	0.4897 (2)	0.0338 (7)
C5	0.4480 (2)	0.3775 (3)	0.42051 (19)	0.0348 (7)
C23	0.2155 (2)	0.2236 (3)	0.3453 (2)	0.0407 (8)
C24	0.2792 (2)	0.1352 (3)	0.3679 (2)	0.0418 (8)
C22	0.1940 (2)	0.2747 (3)	0.2571 (2)	0.0421 (8)
C25	0.3192 (2)	0.1029 (3)	0.3003 (2)	0.0453 (8)
C21	0.2373 (2)	0.2347 (3)	0.1949 (2)	0.0432 (8)
H21	0.2195 (2)	0.2756 (3)	0.1245 (2)	0.0518 (9)*
H22	0.1436 (2)	0.3457 (3)	0.2367 (2)	0.0505 (9)*
H23	0.1824 (2)	0.2529 (3)	0.3968 (2)	0.0488 (9)*
H24	0.2979 (2)	0.0917 (3)	0.4373 (2)	0.0502 (9)*
H25	0.3712 (2)	0.0333 (3)	0.3189 (2)	0.0543 (10)*
H3	0.4803 (2)	0.2231 (2)	0.61927 (18)	0.0334 (7)*
H4	0.5421 (2)	0.2384 (3)	0.4853 (2)	0.0406 (8)*
H5	0.4744 (2)	0.3866 (3)	0.36033 (19)	0.0418 (8)*
H6	0.3454 (2)	0.5122 (2)	0.37418 (18)	0.0364 (8)*
H15	0.55130 (19)	0.3896 (2)	0.79769 (18)	0.0314 (7)*
H16	0.6523 (2)	0.5542 (2)	0.86645 (18)	0.0354 (7)*
H17	0.5759 (2)	0.7440 (2)	0.84332 (18)	0.0338 (7)*
H18	0.39971 (19)	0.7611 (2)	0.74593 (18)	0.0296 (7)*
H9	0.2748 (2)	0.1063 (2)	0.61950 (17)	0.0293 (7)*
H10	0.1218 (2)	0.0146 (2)	0.52169 (18)	0.0329 (7)*
H11	−0.0272 (2)	0.1302 (2)	0.44717 (18)	0.0317 (7)*
H12	−0.01551 (19)	0.3377 (2)	0.47216 (17)	0.0283 (7)*
H14	0.12503 (18)	0.4697 (2)	0.64789 (18)	0.0278 (7)*
H13	0.09874 (18)	0.5007 (2)	0.52306 (18)	0.0278 (7)*
H19	0.25314 (18)	0.6615 (2)	0.62991 (18)	0.0275 (7)*
H20	0.23600 (18)	0.5791 (2)	0.72365 (18)	0.0275 (7)*
H8	0.2002 (2)	0.4939 (2)	0.45387 (18)	0.0341 (7)*
H7	0.2892 (2)	0.5959 (2)	0.51516 (18)	0.0341 (7)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Fe1	0.02183 (19)	0.01972 (19)	0.01972 (18)	0.00066 (16)	0.00933 (14)	−0.00348 (16)
S2	0.0340 (4)	0.0347 (4)	0.0359 (4)	0.0043 (3)	0.0157 (3)	0.0053 (3)
S1	0.0627 (6)	0.0399 (4)	0.0292 (4)	−0.0196 (4)	0.0224 (4)	−0.0085 (3)
N3	0.0243 (11)	0.0238 (11)	0.0157 (10)	0.0023 (9)	0.0095 (9)	−0.0010 (9)
N6	0.0221 (11)	0.0221 (12)	0.0164 (10)	0.0022 (9)	0.0055 (9)	0.0012 (9)
N5	0.0236 (11)	0.0180 (11)	0.0150 (10)	0.0031 (9)	0.0053 (9)	−0.0007 (8)
N4	0.0212 (11)	0.0156 (11)	0.0186 (10)	0.0020 (9)	0.0060 (9)	−0.0002 (8)
N1	0.0314 (12)	0.0226 (12)	0.0248 (11)	−0.0008 (10)	0.0121 (10)	−0.0004 (9)
N2	0.0283 (12)	0.0277 (13)	0.0255 (12)	0.0039 (11)	0.0084 (10)	−0.0008 (10)
C19	0.0255 (14)	0.0186 (13)	0.0180 (12)	0.0012 (11)	0.0075 (11)	0.0004 (10)
C18	0.0258 (15)	0.0236 (14)	0.0250 (13)	−0.0008 (11)	0.0094 (12)	−0.0031 (11)
C12	0.0242 (14)	0.0215 (13)	0.0226 (12)	−0.0004 (11)	0.0051 (11)	−0.0022 (11)
C13	0.0230 (13)	0.0198 (13)	0.0196 (12)	0.0011 (11)	0.0069 (11)	−0.0032 (10)
C14	0.0224 (13)	0.0178 (13)	0.0280 (14)	0.0044 (11)	0.0071 (11)	−0.0017 (11)
C1	0.0317 (14)	0.0180 (13)	0.0238 (13)	−0.0032 (11)	0.0079 (11)	−0.0007 (11)
C9	0.0351 (16)	0.0188 (13)	0.0188 (12)	0.0038 (12)	0.0089 (11)	−0.0003 (10)
C7	0.0271 (14)	0.0254 (14)	0.0156 (12)	−0.0027 (11)	0.0081 (11)	0.0000 (10)
C20	0.0249 (14)	0.0152 (12)	0.0262 (13)	0.0029 (11)	0.0059 (11)	−0.0034 (10)
C15	0.0238 (14)	0.0304 (15)	0.0231 (13)	0.0030 (12)	0.0067 (11)	0.0049 (11)
N7	0.0530 (17)	0.0535 (18)	0.0447 (16)	−0.0046 (15)	0.0281 (14)	−0.0112 (14)
C10	0.0394 (17)	0.0188 (13)	0.0239 (13)	−0.0017 (12)	0.0110 (12)	−0.0017 (11)
C11	0.0312 (15)	0.0236 (14)	0.0241 (13)	−0.0051 (12)	0.0093 (12)	−0.0023 (11)
C8	0.0322 (15)	0.0312 (15)	0.0212 (13)	0.0071 (12)	0.0085 (12)	0.0066 (11)
C17	0.0296 (16)	0.0318 (16)	0.0223 (13)	−0.0063 (12)	0.0083 (12)	−0.0044 (11)
C3	0.0322 (15)	0.0317 (15)	0.0228 (13)	0.0052 (12)	0.0138 (12)	0.0003 (11)
C16	0.0210 (14)	0.0408 (17)	0.0235 (13)	−0.0007 (13)	0.0037 (11)	0.0016 (12)
C6	0.0365 (16)	0.0385 (16)	0.0184 (13)	−0.0027 (13)	0.0126 (12)	0.0030 (12)
C2	0.0256 (14)	0.0346 (16)	0.0201 (12)	−0.0051 (13)	0.0080 (11)	−0.0010 (12)
C4	0.0320 (16)	0.0467 (18)	0.0300 (15)	0.0062 (14)	0.0200 (13)	−0.0026 (13)
C5	0.0372 (16)	0.052 (2)	0.0217 (14)	−0.0002 (14)	0.0179 (12)	0.0000 (13)
C23	0.0402 (18)	0.0454 (19)	0.0445 (18)	−0.0098 (15)	0.0250 (15)	−0.0136 (16)
C24	0.0498 (19)	0.0384 (18)	0.0407 (18)	−0.0108 (16)	0.0201 (15)	−0.0046 (15)
C22	0.0357 (17)	0.0401 (18)	0.052 (2)	−0.0010 (15)	0.0168 (15)	−0.0044 (16)
C25	0.050 (2)	0.0369 (18)	0.053 (2)	0.0024 (16)	0.0239 (17)	−0.0052 (16)
C21	0.0421 (18)	0.051 (2)	0.0404 (18)	−0.0072 (16)	0.0189 (15)	−0.0016 (16)

Geometric parameters (Å, º)

Fe1—N3	1.9998 (19)	C7—C6	1.390 (3)
Fe1—N6	1.993 (2)	C20—H19	1.1110
Fe1—N5	2.003 (2)	C20—H20	1.1110
Fe1—N4	2.023 (2)	C15—C16	1.384 (4)
Fe1—N1	1.982 (2)	C15—H15	1.1030
Fe1—N2	1.949 (2)	N7—C25	1.326 (4)
S2—C2	1.645 (3)	N7—C21	1.327 (4)
S1—C1	1.649 (3)	C10—C11	1.388 (4)
N3—C7	1.344 (3)	C10—H10	1.1030
N3—C3	1.344 (3)	C11—H11	1.1030
N6—C19	1.352 (3)	C8—H8	1.1110
N6—C15	1.338 (3)	C8—H7	1.1110
N5—C13	1.344 (3)	C17—C16	1.391 (4)
N5—C9	1.343 (3)	C17—H17	1.1030
N4—C14	1.482 (3)	C3—C4	1.386 (4)
N4—C20	1.487 (3)	C3—H3	1.1030
N4—C8	1.494 (3)	C16—H16	1.1030
N1—C1	1.161 (3)	C6—C5	1.382 (4)
N2—C2	1.169 (3)	C6—H6	1.1030
C19—C18	1.388 (3)	C4—C5	1.390 (4)
C19—C20	1.499 (3)	C4—H4	1.1030
C18—C17	1.386 (4)	C5—H5	1.1030
C18—H18	1.1030	C23—C24	1.380 (5)
C12—C13	1.390 (3)	C23—C22	1.383 (4)
C12—C11	1.392 (4)	C23—H23	1.1030
C12—H12	1.1030	C24—C25	1.391 (4)
C13—C14	1.500 (3)	C24—H24	1.1030
C14—H14	1.1110	C22—C21	1.384 (4)
C14—H13	1.1110	C22—H22	1.1030
C9—C10	1.390 (4)	C25—H25	1.1030
C9—H9	1.1030	C21—H21	1.1030
C7—C8	1.497 (4)
N6—Fe1—N3	88.28 (8)	C19—C20—N4	109.1 (2)
N5—Fe1—N3	91.25 (8)	H19—C20—N4	109.85 (12)
N5—Fe1—N6	164.84 (8)	H19—C20—C19	109.85 (13)
N4—Fe1—N3	84.29 (8)	H20—C20—N4	109.85 (13)
N4—Fe1—N6	82.23 (8)	H20—C20—C19	109.85 (13)
N4—Fe1—N5	82.64 (8)	H20—C20—H19	108.3
N1—Fe1—N3	176.26 (9)	C16—C15—N6	122.6 (3)
N1—Fe1—N6	89.45 (8)	H15—C15—N6	118.70 (15)
N1—Fe1—N5	90.17 (8)	H15—C15—C16	118.70 (16)
N1—Fe1—N4	92.46 (8)	C21—N7—C25	116.8 (3)
N2—Fe1—N3	92.66 (9)	C11—C10—C9	119.3 (2)
N2—Fe1—N6	99.12 (9)	H10—C10—C9	120.33 (16)
N2—Fe1—N5	96.04 (9)	H10—C10—C11	120.33 (16)
N2—Fe1—N4	176.64 (8)	C10—C11—C12	118.4 (3)
N2—Fe1—N1	90.63 (9)	H11—C11—C12	120.79 (16)
C7—N3—Fe1	114.96 (16)	H11—C11—C10	120.79 (16)
C3—N3—Fe1	126.52 (17)	C7—C8—N4	113.1 (2)
C3—N3—C7	118.4 (2)	H8—C8—N4	108.95 (13)
C19—N6—Fe1	113.78 (16)	H8—C8—C7	108.95 (14)
C15—N6—Fe1	127.68 (18)	H7—C8—N4	108.95 (14)
C15—N6—C19	118.5 (2)	H7—C8—C7	108.95 (15)
C13—N5—Fe1	113.09 (16)	H7—C8—H8	107.8
C9—N5—Fe1	128.27 (18)	C16—C17—C18	118.6 (3)
C9—N5—C13	118.6 (2)	H17—C17—C18	120.72 (16)
C14—N4—Fe1	106.26 (15)	H17—C17—C16	120.72 (16)
C20—N4—Fe1	105.91 (14)	C4—C3—N3	122.8 (3)
C20—N4—C14	111.60 (19)	H3—C3—N3	118.59 (14)
C8—N4—Fe1	110.53 (15)	H3—C3—C4	118.59 (17)
C8—N4—C14	110.92 (19)	C17—C16—C15	119.1 (2)
C8—N4—C20	111.4 (2)	H16—C16—C15	120.47 (16)
C1—N1—Fe1	172.8 (2)	H16—C16—C17	120.47 (16)
C2—N2—Fe1	170.5 (2)	C5—C6—C7	119.4 (3)
C18—C19—N6	122.0 (2)	H6—C6—C7	120.29 (16)
C20—C19—N6	114.6 (2)	H6—C6—C5	120.29 (16)
C20—C19—C18	123.3 (2)	N2—C2—S2	177.4 (2)
C17—C18—C19	119.2 (2)	C5—C4—C3	118.5 (3)
H18—C18—C19	120.38 (15)	H4—C4—C3	120.73 (17)
H18—C18—C17	120.38 (16)	H4—C4—C5	120.73 (16)
C11—C12—C13	119.0 (2)	C4—C5—C6	118.9 (2)
H12—C12—C13	120.48 (15)	H5—C5—C6	120.57 (16)
H12—C12—C11	120.48 (16)	H5—C5—C4	120.57 (16)
C12—C13—N5	122.3 (2)	C22—C23—C24	118.8 (3)
C14—C13—N5	115.7 (2)	H23—C23—C24	120.60 (19)
C14—C13—C12	122.0 (2)	H23—C23—C22	120.60 (19)
C13—C14—N4	109.6 (2)	C25—C24—C23	117.8 (3)
H14—C14—N4	109.76 (12)	H24—C24—C23	121.11 (19)
H14—C14—C13	109.76 (14)	H24—C24—C25	121.1 (2)
H13—C14—N4	109.76 (12)	C21—C22—C23	118.5 (3)
H13—C14—C13	109.76 (14)	H22—C22—C23	120.77 (19)
H13—C14—H14	108.2	H22—C22—C21	120.8 (2)
N1—C1—S1	178.2 (2)	C24—C25—N7	124.3 (3)
C10—C9—N5	122.2 (3)	H25—C25—N7	117.83 (19)
H9—C9—N5	118.90 (15)	H25—C25—C24	117.8 (2)
H9—C9—C10	118.90 (16)	C22—C21—N7	123.8 (3)
C8—C7—N3	116.9 (2)	H21—C21—N7	118.08 (18)
C6—C7—N3	121.9 (2)	H21—C21—C22	118.1 (2)
C6—C7—C8	121.2 (2)
Fe1—N3—C7—C8	−4.0 (2)	C19—C20—N4—C8	−80.4 (2)
Fe1—N3—C7—C6	177.15 (18)	C18—C19—N6—C15	−0.7 (3)
Fe1—N3—C3—C4	−176.6 (2)	C18—C17—C16—C15	−1.1 (3)
Fe1—N6—C19—C18	−179.18 (16)	C12—C13—N5—C9	0.7 (3)
Fe1—N6—C19—C20	2.91 (17)	C12—C11—C10—C9	0.6 (3)
Fe1—N6—C15—C16	180.0 (2)	C13—N5—C9—C10	−1.4 (2)
Fe1—N5—C13—C12	179.67 (16)	C13—C12—C11—C10	−1.2 (3)
Fe1—N5—C13—C14	−2.74 (17)	C13—C14—N4—C20	−152.7 (2)
Fe1—N5—C9—C10	179.8 (2)	C13—C14—N4—C8	82.5 (2)
Fe1—N4—C14—C13	−37.69 (15)	C14—N4—C8—C7	−120.7 (2)
Fe1—N4—C20—C19	39.81 (15)	C14—C13—N5—C9	178.2 (2)
Fe1—N4—C8—C7	−3.06 (16)	C14—C13—C12—C11	−176.8 (2)
N3—C7—C8—N4	4.7 (2)	C7—N3—C3—C4	0.0 (3)
N3—C7—C6—C5	−0.5 (3)	C7—C8—N4—C20	114.4 (2)
N3—C3—C4—C5	0.1 (3)	C7—C6—C5—C4	0.5 (3)
N6—C19—C18—C17	−1.2 (3)	C20—C19—N6—C15	−178.7 (2)
N6—C19—C20—N4	−29.2 (2)	C20—C19—C18—C17	176.5 (2)
N6—C15—C16—C17	−0.9 (3)	N7—C25—C24—C23	−1.2 (4)
N5—C13—C12—C11	0.6 (3)	N7—C21—C22—C23	−0.4 (4)
N5—C13—C14—N4	27.8 (2)	C8—C7—N3—C3	179.1 (2)
N5—C9—C10—C11	0.8 (3)	C8—C7—C6—C5	−179.3 (3)
N4—C14—C13—C12	−154.63 (19)	C3—N3—C7—C6	0.2 (3)
N4—C20—C19—C18	152.92 (19)	C3—C4—C5—C6	−0.3 (3)
N4—C8—C7—C6	−176.4 (2)	C24—C23—C22—C21	0.2 (3)
C19—N6—C15—C16	1.8 (3)	C24—C25—N7—C21	1.0 (4)
C19—C18—C17—C16	2.1 (3)	C22—C23—C24—C25	0.5 (3)
C19—C20—N4—C14	155.0 (2)	C22—C21—N7—C25	−0.2 (4)

Bis(thiocyanato-κN)[tris(pyridin-2-ylmethyl)amine-κ⁴N,N',N'',N''']iron(II) pyridine monosolvate (py_150K)

Crystal data

[Fe(NCS)2(C18H18N4)]·C5H5N	F(000) = 1123.013
Mr = 541.49	Dx = 1.443 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
a = 14.8800 (13) Å	Cell parameters from 9582 reflections
b = 11.9936 (8) Å	θ = 2.1–29.3°
c = 14.9016 (11) Å	µ = 0.80 mm^−1
β = 110.451 (9)°	T = 150 K
V = 2491.8 (4) Å^3	Block, red
Z = 4	0.21 × 0.08 × 0.05 mm

Data collection

Rigaku XtaLAB Synergy-R diffractometer with a HyPix-Arc 100 detector	5097 independent reflections
Radiation source: micro-focus sealed X-ray tube, Mova (Mo) X-ray Source	3866 reflections with I ≥ 2σ(I)
Mirror monochromator	Rint = 0.035
Detector resolution: 10.0000 pixels mm^-1	θmax = 26.4°, θmin = 2.2°
ω scans	h = −18→18
Absorption correction: gaussian (CrysAlis PRO; Rigaku OD, 2025)	k = −14→14
Tmin = 0.826, Tmax = 1.000	l = −18→18
27854 measured reflections

Refinement

Refinement on F^2	43 constraints
Least-squares matrix: full	Primary atom site location: dual
R[F^2 > 2σ(F^2)] = 0.045	H-atom parameters constrained
wR(F^2) = 0.092	w = 1/[σ^2(Fo^2) + (0.0246P)^2 + 3.5547P] where P = (Fo^2 + 2Fc^2)/3
S = 1.06	(Δ/σ)max = 0.0002
5097 reflections	Δρmax = 1.00 e Å^−3
316 parameters	Δρmin = −0.93 e Å^−3
0 restraints

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Fe1	0.66902 (3)	0.35640 (3)	0.31857 (3)	0.02270 (11)
S2	0.48116 (6)	0.03263 (7)	0.19895 (6)	0.0380 (2)
S1	0.78179 (7)	0.36497 (8)	0.05452 (6)	0.0462 (2)
N4	0.75100 (15)	0.48580 (17)	0.39314 (14)	0.0198 (5)
N3	0.61792 (15)	0.35460 (19)	0.42740 (14)	0.0223 (5)
N6	0.57677 (16)	0.48163 (18)	0.26020 (14)	0.0220 (5)
N5	0.78557 (16)	0.26743 (18)	0.39688 (14)	0.0211 (5)
N1	0.72160 (17)	0.37062 (19)	0.21329 (17)	0.0290 (5)
N2	0.58990 (18)	0.2289 (2)	0.25541 (17)	0.0326 (6)
C19	0.61795 (19)	0.5833 (2)	0.27534 (17)	0.0210 (6)
C18	0.5653 (2)	0.6798 (2)	0.24107 (19)	0.0263 (6)
C13	0.86410 (19)	0.3304 (2)	0.43732 (18)	0.0212 (6)
C7	0.65421 (19)	0.4336 (2)	0.49420 (17)	0.0224 (6)
C9	0.7920 (2)	0.1573 (2)	0.41262 (18)	0.0259 (6)
C20	0.72438 (19)	0.5836 (2)	0.32838 (19)	0.0237 (6)
C14	0.85224 (18)	0.4528 (2)	0.41418 (19)	0.0237 (6)
C12	0.9515 (2)	0.2854 (2)	0.49419 (18)	0.0248 (6)
C1	0.7457 (2)	0.3697 (2)	0.1472 (2)	0.0283 (6)
C11	0.9586 (2)	0.1707 (2)	0.50906 (19)	0.0275 (6)
C15	0.4823 (2)	0.4733 (3)	0.21151 (19)	0.0296 (6)
C8	0.7318 (2)	0.5064 (2)	0.48384 (19)	0.0298 (7)
N7	0.7027 (2)	0.1509 (3)	0.7849 (2)	0.0510 (8)
C10	0.8772 (2)	0.1061 (2)	0.46757 (19)	0.0298 (7)
C3	0.5494 (2)	0.2868 (3)	0.4357 (2)	0.0299 (6)
C17	0.4679 (2)	0.6709 (3)	0.18842 (19)	0.0306 (7)
C16	0.4257 (2)	0.5657 (3)	0.17396 (19)	0.0325 (7)
C6	0.6230 (2)	0.4471 (3)	0.57117 (19)	0.0310 (7)
C5	0.5519 (2)	0.3771 (3)	0.5792 (2)	0.0365 (7)
C2	0.5452 (2)	0.1472 (3)	0.23019 (19)	0.0307 (6)
C4	0.5144 (2)	0.2952 (3)	0.5104 (2)	0.0362 (7)
C23	0.7853 (2)	0.2239 (3)	0.6542 (2)	0.0419 (8)
C24	0.7220 (2)	0.1359 (3)	0.6322 (2)	0.0446 (8)
C25	0.6818 (3)	0.1031 (3)	0.6995 (3)	0.0472 (9)
C22	0.8067 (2)	0.2749 (3)	0.7422 (3)	0.0444 (8)
C21	0.7638 (2)	0.2351 (3)	0.8047 (2)	0.0468 (9)
H3	0.5198 (2)	0.2219 (3)	0.3809 (2)	0.0358 (8)*
H4	0.4581 (2)	0.2381 (3)	0.5151 (2)	0.0434 (9)*
H5	0.5256 (2)	0.3864 (3)	0.6394 (2)	0.0438 (9)*
H6	0.6542 (2)	0.5125 (3)	0.62512 (19)	0.0372 (8)*
H15	0.4485 (2)	0.3902 (3)	0.20100 (19)	0.0355 (8)*
H16	0.3484 (2)	0.5560 (3)	0.13324 (19)	0.0390 (8)*
H17	0.4248 (2)	0.7458 (3)	0.15865 (19)	0.0367 (8)*
H18	0.6003 (2)	0.7622 (2)	0.25547 (19)	0.0316 (7)*
H9	0.7274 (2)	0.1054 (2)	0.38084 (18)	0.0311 (7)*
H10	0.8801 (2)	0.0149 (2)	0.47814 (19)	0.0357 (8)*
H11	1.0272 (2)	0.1321 (2)	0.55277 (19)	0.0330 (8)*
H12	1.0142 (2)	0.3397 (2)	0.52702 (18)	0.0298 (7)*
H25	0.6298 (3)	0.0337 (3)	0.6810 (3)	0.0567 (10)*
H21	0.7817 (2)	0.2761 (3)	0.8751 (2)	0.0561 (10)*
H22	0.8569 (2)	0.3459 (3)	0.7623 (3)	0.0533 (10)*
H23	0.8182 (2)	0.2530 (3)	0.6026 (2)	0.0503 (10)*
H24	0.7036 (2)	0.0924 (3)	0.5629 (2)	0.0535 (10)*
H19	0.74556 (19)	0.6616 (2)	0.37074 (19)	0.0284 (7)*
H20	0.76284 (19)	0.5802 (2)	0.27655 (19)	0.0284 (7)*
H14	0.87342 (18)	0.4707 (2)	0.35115 (19)	0.0285 (7)*
H13	0.89956 (18)	0.5018 (2)	0.47587 (19)	0.0285 (7)*
H8	0.7989 (2)	0.4919 (2)	0.54575 (19)	0.0358 (8)*
H7	0.7111 (2)	0.5951 (2)	0.48583 (19)	0.0358 (8)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Fe1	0.0240 (2)	0.0227 (2)	0.0242 (2)	0.00124 (18)	0.01200 (16)	0.00655 (17)
S2	0.0371 (4)	0.0416 (5)	0.0391 (4)	−0.0013 (4)	0.0180 (4)	−0.0042 (4)
S1	0.0693 (6)	0.0416 (5)	0.0318 (4)	0.0211 (5)	0.0227 (4)	0.0080 (4)
N4	0.0228 (12)	0.0165 (11)	0.0204 (11)	−0.0037 (9)	0.0079 (9)	−0.0007 (9)
N3	0.0263 (12)	0.0274 (12)	0.0152 (10)	−0.0001 (10)	0.0096 (9)	−0.0000 (9)
N6	0.0242 (12)	0.0223 (12)	0.0200 (11)	−0.0031 (10)	0.0083 (9)	−0.0033 (9)
N5	0.0264 (12)	0.0192 (11)	0.0170 (10)	−0.0051 (10)	0.0069 (9)	−0.0002 (9)
N1	0.0338 (13)	0.0226 (12)	0.0328 (13)	0.0002 (10)	0.0141 (11)	−0.0001 (10)
N2	0.0314 (14)	0.0386 (16)	0.0288 (13)	−0.0010 (12)	0.0118 (11)	0.0056 (12)
C19	0.0237 (14)	0.0201 (14)	0.0185 (12)	0.0007 (11)	0.0063 (11)	0.0020 (10)
C18	0.0283 (16)	0.0232 (15)	0.0269 (14)	0.0026 (12)	0.0089 (12)	0.0050 (11)
C13	0.0239 (14)	0.0167 (13)	0.0221 (13)	−0.0023 (11)	0.0069 (11)	0.0008 (10)
C7	0.0265 (14)	0.0260 (14)	0.0157 (12)	0.0024 (11)	0.0085 (11)	0.0003 (11)
C9	0.0392 (17)	0.0185 (14)	0.0194 (12)	−0.0058 (12)	0.0094 (12)	0.0005 (11)
C20	0.0266 (15)	0.0168 (13)	0.0265 (14)	−0.0013 (11)	0.0077 (12)	0.0022 (11)
C14	0.0224 (14)	0.0167 (13)	0.0300 (15)	−0.0040 (11)	0.0065 (12)	0.0014 (11)
C12	0.0256 (15)	0.0237 (14)	0.0236 (13)	0.0008 (12)	0.0068 (12)	0.0009 (11)
C1	0.0340 (16)	0.0193 (14)	0.0278 (15)	0.0050 (12)	0.0060 (13)	0.0007 (12)
C11	0.0307 (16)	0.0254 (15)	0.0252 (14)	0.0062 (12)	0.0080 (12)	0.0030 (11)
C15	0.0273 (15)	0.0365 (17)	0.0248 (14)	−0.0048 (13)	0.0089 (12)	−0.0076 (13)
C8	0.0365 (17)	0.0308 (16)	0.0226 (14)	−0.0082 (13)	0.0108 (13)	−0.0084 (12)
N7	0.0568 (19)	0.0567 (19)	0.0493 (18)	0.0036 (17)	0.0307 (15)	0.0110 (16)
C10	0.0450 (19)	0.0183 (14)	0.0260 (14)	0.0024 (13)	0.0124 (14)	0.0021 (11)
C3	0.0323 (16)	0.0365 (17)	0.0237 (14)	−0.0068 (13)	0.0134 (12)	0.0005 (12)
C17	0.0295 (16)	0.0378 (18)	0.0240 (14)	0.0085 (13)	0.0089 (13)	0.0061 (12)
C16	0.0253 (16)	0.0440 (19)	0.0249 (14)	−0.0008 (14)	0.0045 (12)	−0.0055 (13)
C6	0.0362 (17)	0.0395 (17)	0.0193 (13)	0.0022 (14)	0.0124 (12)	−0.0047 (12)
C5	0.0400 (17)	0.051 (2)	0.0251 (15)	−0.0008 (15)	0.0199 (13)	−0.0017 (14)
C2	0.0279 (15)	0.0408 (18)	0.0252 (14)	0.0057 (15)	0.0116 (12)	0.0019 (14)
C4	0.0350 (17)	0.048 (2)	0.0319 (16)	−0.0068 (15)	0.0192 (14)	0.0040 (14)
C23	0.0420 (19)	0.046 (2)	0.0458 (19)	0.0121 (16)	0.0258 (16)	0.0148 (16)
C24	0.052 (2)	0.043 (2)	0.0412 (18)	0.0119 (17)	0.0198 (16)	0.0052 (16)
C25	0.051 (2)	0.0398 (19)	0.056 (2)	−0.0041 (17)	0.0256 (18)	0.0068 (17)
C22	0.0345 (18)	0.044 (2)	0.056 (2)	−0.0002 (15)	0.0179 (16)	0.0021 (17)
C21	0.044 (2)	0.059 (2)	0.0420 (19)	0.0068 (18)	0.0199 (16)	−0.0011 (17)

Geometric parameters (Å, º)

Fe1—N4	2.046 (2)	C14—H13	1.1110
Fe1—N3	2.018 (2)	C12—C11	1.391 (4)
Fe1—N6	2.016 (2)	C12—H12	1.1030
Fe1—N5	2.023 (2)	C11—C10	1.388 (4)
Fe1—N1	1.990 (2)	C11—H11	1.1030
Fe1—N2	1.959 (3)	C15—C16	1.386 (4)
S2—C2	1.644 (3)	C15—H15	1.1030
S1—C1	1.648 (3)	C8—H8	1.1110
N4—C20	1.482 (3)	C8—H7	1.1110
N4—C14	1.481 (3)	N7—C25	1.330 (5)
N4—C8	1.497 (3)	N7—C21	1.322 (5)
N3—C7	1.343 (3)	C10—H10	1.1030
N3—C3	1.342 (3)	C3—C4	1.389 (4)
N6—C19	1.348 (3)	C3—H3	1.1030
N6—C15	1.342 (3)	C17—C16	1.392 (4)
N5—C13	1.344 (3)	C17—H17	1.1030
N5—C9	1.340 (3)	C16—H16	1.1030
N1—C1	1.160 (3)	C6—C5	1.387 (4)
N2—C2	1.170 (4)	C6—H6	1.1030
C19—C18	1.391 (4)	C5—C4	1.388 (4)
C19—C20	1.503 (4)	C5—H5	1.1030
C18—C17	1.390 (4)	C4—H4	1.1030
C18—H18	1.1030	C23—C24	1.375 (5)
C13—C14	1.504 (3)	C23—C22	1.379 (5)
C13—C12	1.389 (4)	C23—H23	1.1030
C7—C8	1.497 (4)	C24—C25	1.391 (5)
C7—C6	1.390 (3)	C24—H24	1.1030
C9—C10	1.389 (4)	C25—H25	1.1030
C9—H9	1.1030	C22—C21	1.385 (5)
C20—H19	1.1110	C22—H22	1.1030
C20—H20	1.1110	C21—H21	1.1030
C14—H14	1.1110
N3—Fe1—N4	83.81 (9)	H13—C14—C13	109.71 (14)
N6—Fe1—N4	81.72 (8)	H13—C14—H14	108.2
N6—Fe1—N3	87.92 (9)	C11—C12—C13	118.9 (3)
N5—Fe1—N4	81.87 (9)	H12—C12—C13	120.54 (16)
N5—Fe1—N3	91.06 (8)	H12—C12—C11	120.54 (17)
N5—Fe1—N6	163.57 (9)	N1—C1—S1	178.3 (3)
N1—Fe1—N4	92.25 (9)	C10—C11—C12	118.4 (3)
N1—Fe1—N3	175.58 (9)	H11—C11—C12	120.80 (17)
N1—Fe1—N6	89.54 (9)	H11—C11—C10	120.80 (17)
N1—Fe1—N5	90.35 (9)	C16—C15—N6	122.2 (3)
N2—Fe1—N4	176.08 (9)	H15—C15—N6	118.90 (16)
N2—Fe1—N3	92.62 (9)	H15—C15—C16	118.90 (17)
N2—Fe1—N6	99.80 (9)	C7—C8—N4	113.2 (2)
N2—Fe1—N5	96.62 (9)	H8—C8—N4	108.93 (14)
N2—Fe1—N1	91.38 (10)	H8—C8—C7	108.93 (15)
C20—N4—Fe1	105.89 (15)	H7—C8—N4	108.93 (14)
C14—N4—Fe1	106.34 (15)	H7—C8—C7	108.93 (15)
C14—N4—C20	111.7 (2)	H7—C8—H8	107.7
C8—N4—Fe1	110.48 (15)	C21—N7—C25	117.2 (3)
C8—N4—C20	111.4 (2)	C11—C10—C9	119.3 (3)
C8—N4—C14	110.7 (2)	H10—C10—C9	120.33 (17)
C7—N3—Fe1	114.91 (17)	H10—C10—C11	120.33 (17)
C3—N3—Fe1	126.28 (18)	C4—C3—N3	122.7 (3)
C3—N3—C7	118.7 (2)	H3—C3—N3	118.67 (15)
C19—N6—Fe1	113.62 (17)	H3—C3—C4	118.67 (18)
C15—N6—Fe1	127.23 (19)	C16—C17—C18	118.8 (3)
C15—N6—C19	119.1 (2)	H17—C17—C18	120.61 (17)
C13—N5—Fe1	113.47 (17)	H17—C17—C16	120.61 (17)
C9—N5—Fe1	128.01 (19)	C17—C16—C15	119.0 (3)
C9—N5—C13	118.5 (2)	H16—C16—C15	120.50 (17)
C1—N1—Fe1	172.7 (2)	H16—C16—C17	120.50 (17)
C2—N2—Fe1	170.8 (2)	C5—C6—C7	119.0 (3)
C18—C19—N6	121.8 (2)	H6—C6—C7	120.49 (17)
C20—C19—N6	115.1 (2)	H6—C6—C5	120.49 (17)
C20—C19—C18	123.1 (2)	C4—C5—C6	119.2 (3)
C17—C18—C19	119.1 (3)	H5—C5—C6	120.41 (17)
H18—C18—C19	120.47 (16)	H5—C5—C4	120.41 (17)
H18—C18—C17	120.47 (17)	N2—C2—S2	177.5 (3)
C14—C13—N5	115.5 (2)	C5—C4—C3	118.4 (3)
C12—C13—N5	122.5 (2)	H4—C4—C3	120.79 (18)
C12—C13—C14	121.9 (2)	H4—C4—C5	120.79 (17)
C8—C7—N3	117.4 (2)	C22—C23—C24	118.6 (3)
C6—C7—N3	122.0 (3)	H23—C23—C24	120.7 (2)
C6—C7—C8	120.6 (2)	H23—C23—C22	120.7 (2)
C10—C9—N5	122.3 (3)	C25—C24—C23	118.5 (3)
H9—C9—N5	118.85 (16)	H24—C24—C23	120.8 (2)
H9—C9—C10	118.85 (17)	H24—C24—C25	120.8 (2)
C19—C20—N4	109.5 (2)	C24—C25—N7	123.4 (3)
H19—C20—N4	109.78 (13)	H25—C25—N7	118.3 (2)
H19—C20—C19	109.78 (14)	H25—C25—C24	118.3 (2)
H20—C20—N4	109.78 (13)	C21—C22—C23	118.6 (3)
H20—C20—C19	109.78 (14)	H22—C22—C23	120.7 (2)
H20—C20—H19	108.2	H22—C22—C21	120.7 (2)
C13—C14—N4	109.8 (2)	C22—C21—N7	123.8 (3)
H14—C14—N4	109.71 (13)	H21—C21—N7	118.1 (2)
H14—C14—C13	109.71 (14)	H21—C21—C22	118.1 (2)
H13—C14—N4	109.71 (13)
Fe1—N4—C20—C19	39.71 (16)	C19—C20—N4—C8	−80.5 (2)
Fe1—N4—C14—C13	−38.02 (15)	C18—C19—N6—C15	−0.6 (3)
Fe1—N4—C8—C7	−3.72 (17)	C18—C17—C16—C15	−0.7 (3)
Fe1—N3—C7—C8	−4.3 (2)	C13—N5—C9—C10	−1.2 (3)
Fe1—N3—C7—C6	176.75 (19)	C13—C14—N4—C20	−153.1 (2)
Fe1—N3—C3—C4	−176.3 (2)	C13—C14—N4—C8	82.0 (2)
Fe1—N6—C19—C18	−179.44 (17)	C13—C12—C11—C10	−1.1 (3)
Fe1—N6—C19—C20	2.62 (18)	C7—N3—C3—C4	0.1 (3)
Fe1—N6—C15—C16	−179.7 (2)	C7—C8—N4—C20	113.7 (2)
Fe1—N5—C13—C14	−2.29 (18)	C7—C8—N4—C14	−121.3 (2)
Fe1—N5—C13—C12	179.77 (16)	C7—C6—C5—C4	0.3 (3)
Fe1—N5—C9—C10	179.4 (2)	C9—N5—C13—C14	178.3 (2)
N4—C20—C19—N6	−29.1 (2)	C9—N5—C13—C12	0.4 (3)
N4—C20—C19—C18	153.0 (2)	C9—C10—C11—C12	0.3 (3)
N4—C14—C13—N5	27.7 (2)	C20—C19—N6—C15	−178.5 (2)
N4—C14—C13—C12	−154.3 (2)	C20—C19—C18—C17	176.7 (3)
N4—C8—C7—N3	5.4 (3)	C14—C13—C12—C11	−177.0 (2)
N4—C8—C7—C6	−175.7 (2)	C8—C7—N3—C3	178.9 (2)
N3—C7—C6—C5	−0.2 (3)	C8—C7—C6—C5	−179.1 (3)
N3—C3—C4—C5	0.0 (3)	N7—C25—C24—C23	−1.4 (4)
N6—C19—C18—C17	−1.1 (3)	N7—C21—C22—C23	−0.4 (4)
N6—C15—C16—C17	−1.0 (3)	C3—N3—C7—C6	−0.0 (3)
N5—C13—C12—C11	0.8 (3)	C3—C4—C5—C6	−0.3 (4)
N5—C9—C10—C11	0.9 (3)	C24—C23—C22—C21	0.2 (4)
C19—N6—C15—C16	1.7 (3)	C24—C25—N7—C21	1.2 (4)
C19—C18—C17—C16	1.7 (3)	C25—N7—C21—C22	−0.3 (4)
C19—C20—N4—C14	155.1 (2)	C25—C24—C23—C22	0.6 (4)

Bis(thiocyanato-κN)[tris(pyridin-2-ylmethyl)amine-κ⁴N,N',N'',N''']iron(II) pyridine monosolvate (py_155K)

Crystal data

[Fe(NCS)2(C18H18N4)]·C5H5N	F(000) = 1123.013
Mr = 541.49	Dx = 1.436 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
a = 14.9190 (6) Å	Cell parameters from 17021 reflections
b = 11.9563 (4) Å	θ = 2.1–29.7°
c = 14.9841 (7) Å	µ = 0.80 mm^−1
β = 110.392 (5)°	T = 155 K
V = 2505.30 (19) Å^3	, red
Z = 4	0.21 × 0.08 × 0.05 mm

Data collection

Rigaku XtaLAB Synergy-R diffractometer with a HyPix-Arc 100 detector	6210 independent reflections
Radiation source: micro-focus sealed X-ray tube, Mova (Mo) X-ray Source	4672 reflections with I ≥ 2σ(I)
Mirror monochromator	Rint = 0.038
Detector resolution: 10.0000 pixels mm^-1	θmax = 28.3°, θmin = 2.2°
ω scans	h = −19→19
Absorption correction: gaussian (CrysAlis PRO; Rigaku OD, 2025)	k = −15→15
Tmin = 0.841, Tmax = 1.000	l = −19→19
52494 measured reflections

Refinement

Refinement on F^2	20 constraints
Least-squares matrix: full	Primary atom site location: dual
R[F^2 > 2σ(F^2)] = 0.044	H-atom parameters constrained
wR(F^2) = 0.086	w = 1/[σ^2(Fo^2) + (0.0228P)^2 + 2.0442P] where P = (Fo^2 + 2Fc^2)/3
S = 1.07	(Δ/σ)max = 0.001
6210 reflections	Δρmax = 0.65 e Å^−3
339 parameters	Δρmin = −0.72 e Å^−3
0 restraints

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Fe1	0.68531 (2)	0.64713 (3)	0.33312 (2)	0.02781 (8)
S2	0.80228 (5)	0.97394 (6)	0.52011 (5)	0.04482 (16)
S1	0.94786 (5)	0.63235 (6)	0.21655 (6)	0.05228 (19)
N3	0.57304 (11)	0.64696 (15)	0.38334 (12)	0.0255 (4)
N5	0.60408 (11)	0.73356 (14)	0.21321 (12)	0.0230 (3)
N4	0.60771 (11)	0.51422 (13)	0.25109 (11)	0.0216 (3)
N6	0.74112 (11)	0.51665 (14)	0.42490 (12)	0.0249 (4)
N1	0.79199 (15)	0.62953 (15)	0.28008 (13)	0.0349 (4)
N2	0.74716 (14)	0.7779 (2)	0.41119 (14)	0.0428 (5)
C19	0.72453 (14)	0.41516 (17)	0.38397 (14)	0.0240 (4)
C12	0.50665 (14)	0.71133 (17)	0.04932 (14)	0.0265 (4)
H12	0.47414 (14)	0.65516 (17)	−0.01185 (14)	0.048 (7)*
C13	0.56395 (14)	0.66832 (16)	0.13676 (14)	0.0218 (4)
C14	0.58810 (15)	0.54599 (16)	0.15066 (14)	0.0252 (4)
H14	0.65196 (15)	0.52817 (16)	0.13105 (14)	0.045 (7)*
H13	0.52745 (15)	0.49566 (16)	0.10353 (14)	0.052 (7)*
C18	0.75711 (15)	0.31744 (19)	0.43528 (15)	0.0296 (5)
H18	0.74103 (15)	0.23513 (19)	0.40003 (15)	0.054 (8)*
C7	0.50689 (14)	0.56780 (17)	0.34730 (14)	0.0260 (4)
C9	0.58733 (14)	0.84415 (17)	0.20458 (16)	0.0291 (5)
H9	0.61873 (14)	0.89798 (17)	0.26757 (16)	0.044 (7)*
N7	0.21547 (17)	0.8473 (2)	0.29412 (17)	0.0551 (6)
C20	0.67121 (15)	0.41530 (17)	0.27829 (14)	0.0272 (4)
H19	0.62794 (15)	0.33771 (17)	0.25754 (14)	0.049 (7)*
H20	0.72295 (15)	0.41702 (17)	0.23999 (14)	0.049 (7)*
C10	0.53191 (15)	0.89298 (18)	0.11918 (17)	0.0328 (5)
H10	0.52063 (15)	0.98428 (18)	0.11434 (17)	0.054 (8)*
C15	0.79007 (15)	0.5238 (2)	0.51828 (15)	0.0341 (5)
H15	0.80181 (15)	0.6070 (2)	0.55223 (15)	0.047 (7)*
C11	0.49084 (15)	0.82574 (18)	0.03992 (16)	0.0317 (5)
H11	0.44667 (15)	0.86239 (18)	−0.02892 (16)	0.056 (8)*
C8	0.51702 (15)	0.4956 (2)	0.26941 (16)	0.0324 (5)
H8	0.45584 (15)	0.5122 (2)	0.20276 (16)	0.075 (9)*
H7	0.51323 (15)	0.4064 (2)	0.28859 (16)	0.067 (9)*
C1	0.85720 (17)	0.62959 (17)	0.25435 (16)	0.0327 (5)
C6	0.42977 (15)	0.5536 (2)	0.37787 (16)	0.0337 (5)
H6	0.37610 (15)	0.4880 (2)	0.34635 (16)	0.055 (8)*
C17	0.81028 (15)	0.3253 (2)	0.53172 (16)	0.0348 (5)
H17	0.83902 (15)	0.2496 (2)	0.57397 (16)	0.056 (8)*
C3	0.56400 (16)	0.7150 (2)	0.45128 (16)	0.0337 (5)
H3	0.61816 (16)	0.7807 (2)	0.48074 (16)	0.056 (8)*
C16	0.82668 (16)	0.4304 (2)	0.57415 (16)	0.0388 (6)
H16	0.86801 (16)	0.4393 (2)	0.65077 (16)	0.054 (8)*
C2	0.77135 (16)	0.8599 (2)	0.45609 (16)	0.0372 (5)
C5	0.42121 (16)	0.6230 (2)	0.44847 (17)	0.0406 (6)
H5	0.36120 (16)	0.6128 (2)	0.47472 (17)	0.062 (8)*
C4	0.48939 (17)	0.7056 (2)	0.48562 (17)	0.0413 (6)
H4	0.48423 (17)	0.7627 (2)	0.54145 (17)	0.059 (8)*
C24	0.36798 (19)	0.8636 (2)	0.27605 (19)	0.0475 (6)
H24	0.43708 (19)	0.9076 (2)	0.29487 (19)	0.065 (9)*
C23	0.34690 (19)	0.7750 (2)	0.21340 (18)	0.0449 (6)
H23	0.39900 (19)	0.7460 (2)	0.18129 (18)	0.065 (8)*
C25	0.3002 (2)	0.8961 (2)	0.3149 (2)	0.0512 (7)
H25	0.3176 (2)	0.9664 (2)	0.3658 (2)	0.098 (12)*
C22	0.2592 (2)	0.7233 (2)	0.19167 (18)	0.0471 (6)
H22	0.2397 (2)	0.6521 (2)	0.14179 (18)	0.070 (9)*
C21	0.19623 (19)	0.7627 (3)	0.23381 (19)	0.0495 (7)
H21	0.12616 (19)	0.7212 (3)	0.21599 (19)	0.054 (7)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Fe1	0.03237 (17)	0.02767 (16)	0.02766 (15)	0.01185 (14)	0.01583 (12)	0.00394 (13)
S2	0.0442 (4)	0.0540 (4)	0.0407 (3)	−0.0012 (3)	0.0203 (3)	0.0040 (3)
S1	0.0359 (3)	0.0458 (4)	0.0761 (5)	0.0080 (3)	0.0208 (3)	0.0248 (4)
N3	0.0192 (8)	0.0289 (9)	0.0301 (9)	−0.0003 (7)	0.0109 (7)	0.0001 (8)
N5	0.0194 (8)	0.0192 (8)	0.0293 (9)	0.0001 (6)	0.0072 (7)	−0.0043 (7)
N4	0.0215 (8)	0.0186 (8)	0.0243 (8)	−0.0002 (6)	0.0074 (7)	−0.0040 (7)
N6	0.0223 (8)	0.0261 (9)	0.0273 (9)	−0.0040 (7)	0.0099 (7)	−0.0047 (7)
N1	0.0468 (12)	0.0242 (10)	0.0348 (10)	0.0024 (8)	0.0158 (9)	0.0018 (8)
N2	0.0385 (11)	0.0546 (14)	0.0374 (11)	0.0135 (10)	0.0161 (9)	0.0055 (11)
C19	0.0241 (10)	0.0214 (10)	0.0261 (10)	0.0011 (8)	0.0082 (8)	−0.0013 (8)
C12	0.0265 (10)	0.0245 (11)	0.0264 (10)	0.0020 (8)	0.0066 (8)	−0.0001 (8)
C13	0.0234 (9)	0.0173 (10)	0.0243 (10)	0.0010 (7)	0.0077 (8)	−0.0011 (8)
C14	0.0310 (11)	0.0181 (10)	0.0245 (10)	0.0012 (8)	0.0074 (8)	−0.0039 (8)
C18	0.0284 (11)	0.0279 (11)	0.0327 (12)	0.0057 (9)	0.0108 (9)	0.0049 (9)
C7	0.0190 (9)	0.0296 (11)	0.0309 (11)	−0.0003 (8)	0.0107 (8)	0.0033 (9)
C9	0.0215 (9)	0.0201 (10)	0.0445 (13)	−0.0001 (8)	0.0100 (9)	−0.0063 (9)
N7	0.0524 (14)	0.0606 (16)	0.0628 (15)	0.0117 (12)	0.0333 (12)	0.0030 (13)
C20	0.0327 (11)	0.0194 (10)	0.0275 (11)	0.0028 (8)	0.0078 (9)	−0.0027 (8)
C10	0.0258 (11)	0.0203 (10)	0.0512 (14)	0.0019 (8)	0.0121 (10)	0.0033 (10)
C15	0.0300 (11)	0.0425 (14)	0.0292 (11)	−0.0113 (10)	0.0096 (9)	−0.0077 (10)
C11	0.0289 (11)	0.0287 (12)	0.0374 (12)	0.0040 (9)	0.0114 (9)	0.0078 (9)
C8	0.0261 (11)	0.0345 (13)	0.0384 (12)	−0.0081 (9)	0.0136 (9)	−0.0094 (10)
C1	0.0361 (12)	0.0209 (11)	0.0368 (12)	0.0014 (9)	0.0072 (10)	0.0038 (9)
C6	0.0216 (10)	0.0431 (13)	0.0392 (12)	−0.0025 (9)	0.0139 (9)	0.0028 (10)
C17	0.0252 (11)	0.0475 (15)	0.0306 (12)	0.0067 (10)	0.0081 (9)	0.0087 (10)
C3	0.0279 (11)	0.0400 (13)	0.0357 (12)	−0.0008 (10)	0.0140 (9)	−0.0069 (10)
C16	0.0281 (11)	0.0585 (17)	0.0258 (11)	−0.0069 (11)	0.0042 (9)	0.0008 (11)
C2	0.0302 (11)	0.0531 (16)	0.0314 (12)	0.0081 (11)	0.0144 (9)	0.0098 (12)
C5	0.0282 (12)	0.0586 (17)	0.0429 (13)	−0.0001 (11)	0.0225 (10)	0.0005 (12)
C4	0.0354 (13)	0.0537 (16)	0.0409 (13)	0.0032 (11)	0.0210 (11)	−0.0065 (12)
C24	0.0432 (14)	0.0469 (16)	0.0547 (16)	0.0005 (12)	0.0200 (12)	0.0098 (13)
C23	0.0508 (16)	0.0476 (15)	0.0450 (14)	0.0152 (13)	0.0276 (12)	0.0129 (12)
C25	0.0618 (18)	0.0425 (15)	0.0553 (16)	0.0069 (13)	0.0278 (14)	−0.0029 (13)
C22	0.0598 (17)	0.0463 (16)	0.0379 (13)	0.0027 (13)	0.0205 (12)	0.0022 (12)
C21	0.0435 (15)	0.0603 (18)	0.0471 (15)	−0.0020 (13)	0.0189 (12)	0.0072 (14)

Geometric parameters (Å, º)

Fe1—N3	2.0615 (16)	C9—C10	1.387 (3)
Fe1—N5	2.0609 (17)	N7—C25	1.327 (4)
Fe1—N4	2.0940 (16)	N7—C21	1.319 (4)
Fe1—N6	2.0543 (18)	C20—H19	1.1110
Fe1—N1	2.023 (2)	C20—H20	1.1110
Fe1—N2	1.978 (2)	C10—H10	1.1030
S2—C2	1.638 (3)	C10—C11	1.388 (3)
S1—C1	1.639 (3)	C15—H15	1.1030
N3—C7	1.338 (3)	C15—C16	1.388 (3)
N3—C3	1.346 (3)	C11—H11	1.1030
N5—C13	1.342 (2)	C8—H8	1.1110
N5—C9	1.343 (3)	C8—H7	1.1110
N4—C14	1.479 (2)	C6—H6	1.1030
N4—C20	1.481 (2)	C6—C5	1.385 (3)
N4—C8	1.488 (2)	C17—H17	1.1030
N6—C19	1.343 (2)	C17—C16	1.390 (3)
N6—C15	1.337 (3)	C3—H3	1.1030
N1—C1	1.165 (3)	C3—C4	1.384 (3)
N2—C2	1.173 (3)	C16—H16	1.1030
C19—C18	1.390 (3)	C5—H5	1.1030
C19—C20	1.504 (3)	C5—C4	1.388 (3)
C12—H12	1.1030	C4—H4	1.1030
C12—C13	1.390 (3)	C24—H24	1.1030
C12—C11	1.387 (3)	C24—C23	1.377 (4)
C13—C14	1.503 (3)	C24—C25	1.387 (4)
C14—H14	1.1110	C23—H23	1.1030
C14—H13	1.1110	C23—C22	1.379 (4)
C18—H18	1.1030	C25—H25	1.1030
C18—C17	1.388 (3)	C22—H22	1.1030
C7—C8	1.501 (3)	C22—C21	1.385 (4)
C7—C6	1.389 (3)	C21—H21	1.1030
C9—H9	1.1030
N5—Fe1—N3	90.74 (6)	C19—C20—N4	110.09 (16)
N4—Fe1—N3	81.96 (7)	H19—C20—N4	109.64 (10)
N4—Fe1—N5	80.32 (6)	H19—C20—C19	109.64 (11)
N6—Fe1—N3	86.93 (6)	H20—C20—N4	109.64 (10)
N6—Fe1—N5	160.47 (7)	H20—C20—C19	109.64 (11)
N6—Fe1—N4	80.15 (6)	H20—C20—H19	108.2
N1—Fe1—N3	173.73 (7)	H10—C10—C9	120.36 (13)
N1—Fe1—N5	90.78 (7)	C11—C10—C9	119.3 (2)
N1—Fe1—N4	92.31 (7)	C11—C10—H10	120.36 (13)
N1—Fe1—N6	89.61 (7)	H15—C15—N6	118.78 (13)
N2—Fe1—N3	93.21 (7)	C16—C15—N6	122.4 (2)
N2—Fe1—N5	97.51 (7)	C16—C15—H15	118.78 (14)
N2—Fe1—N4	174.65 (7)	C10—C11—C12	118.4 (2)
N2—Fe1—N6	101.98 (7)	H11—C11—C12	120.79 (13)
N2—Fe1—N1	92.62 (8)	H11—C11—C10	120.79 (13)
C7—N3—Fe1	115.61 (14)	C7—C8—N4	113.70 (17)
C3—N3—Fe1	125.72 (15)	H8—C8—N4	108.82 (11)
C3—N3—C7	118.58 (18)	H8—C8—C7	108.82 (12)
C13—N5—Fe1	113.87 (13)	H7—C8—N4	108.82 (11)
C9—N5—Fe1	127.63 (14)	H7—C8—C7	108.82 (12)
C9—N5—C13	118.50 (18)	H7—C8—H8	107.7
C14—N4—Fe1	105.97 (12)	N1—C1—S1	178.6 (2)
C20—N4—Fe1	105.94 (11)	H6—C6—C7	120.46 (13)
C20—N4—C14	111.45 (15)	C5—C6—C7	119.1 (2)
C8—N4—Fe1	110.94 (12)	C5—C6—H6	120.46 (13)
C8—N4—C14	110.85 (16)	H17—C17—C18	120.55 (14)
C8—N4—C20	111.45 (16)	C16—C17—C18	118.9 (2)
C19—N6—Fe1	114.41 (13)	C16—C17—H17	120.55 (13)
C15—N6—Fe1	126.76 (15)	H3—C3—N3	118.72 (12)
C15—N6—C19	118.83 (19)	C4—C3—N3	122.6 (2)
C1—N1—Fe1	172.97 (18)	C4—C3—H3	118.72 (15)
C2—N2—Fe1	170.80 (19)	C17—C16—C15	118.8 (2)
C18—C19—N6	122.24 (18)	H16—C16—C15	120.61 (13)
C20—C19—N6	115.18 (17)	H16—C16—C17	120.61 (13)
C20—C19—C18	122.55 (18)	N2—C2—S2	178.1 (2)
C13—C12—H12	120.40 (12)	H5—C5—C6	120.56 (13)
C11—C12—H12	120.40 (13)	C4—C5—C6	118.9 (2)
C11—C12—C13	119.2 (2)	C4—C5—H5	120.56 (13)
C12—C13—N5	122.31 (18)	C5—C4—C3	118.7 (2)
C14—C13—N5	115.66 (17)	H4—C4—C3	120.64 (15)
C14—C13—C12	121.98 (18)	H4—C4—C5	120.64 (13)
C13—C14—N4	110.10 (16)	C23—C24—H24	120.81 (16)
H14—C14—N4	109.64 (10)	C25—C24—H24	120.81 (18)
H14—C14—C13	109.64 (11)	C25—C24—C23	118.4 (3)
H13—C14—N4	109.64 (10)	H23—C23—C24	120.72 (16)
H13—C14—C13	109.64 (11)	C22—C23—C24	118.6 (2)
H13—C14—H14	108.2	C22—C23—H23	120.72 (16)
H18—C18—C19	120.61 (12)	C24—C25—N7	123.5 (3)
C17—C18—C19	118.8 (2)	H25—C25—N7	118.24 (16)
C17—C18—H18	120.61 (14)	H25—C25—C24	118.24 (18)
C8—C7—N3	117.42 (17)	H22—C22—C23	120.71 (16)
C6—C7—N3	122.2 (2)	C21—C22—C23	118.6 (3)
C6—C7—C8	120.37 (19)	C21—C22—H22	120.71 (17)
H9—C9—N5	118.86 (12)	C22—C21—N7	123.6 (3)
C10—C9—N5	122.3 (2)	H21—C21—N7	118.21 (16)
C10—C9—H9	118.86 (13)	H21—C21—C22	118.21 (17)
C21—N7—C25	117.4 (2)
Fe1—N3—C7—C8	−5.18 (16)	C19—C20—N4—C8	−80.87 (18)
Fe1—N3—C7—C6	176.61 (14)	C12—C13—N5—C9	0.5 (2)
Fe1—N3—C3—C4	−175.97 (19)	C12—C11—C10—C9	0.2 (2)
Fe1—N5—C13—C12	179.99 (13)	C13—N5—C9—C10	−1.4 (2)
Fe1—N5—C13—C14	−2.33 (14)	C13—C12—C11—C10	−1.0 (2)
Fe1—N5—C9—C10	179.23 (17)	C13—C14—N4—C20	−154.48 (16)
Fe1—N4—C14—C13	−39.69 (12)	C13—C14—N4—C8	80.77 (18)
Fe1—N4—C20—C19	39.90 (12)	C14—N4—C8—C7	−122.74 (16)
Fe1—N4—C8—C7	−5.28 (13)	C14—C13—N5—C9	178.22 (17)
Fe1—N6—C19—C18	179.94 (13)	C14—C13—C12—C11	−176.86 (19)
Fe1—N6—C19—C20	1.95 (14)	C18—C19—N6—C15	−0.5 (2)
Fe1—N6—C15—C16	−178.68 (17)	C18—C17—C16—C15	−0.6 (2)
N3—C7—C8—N4	7.0 (2)	C7—N3—C3—C4	0.4 (2)
N3—C7—C6—C5	−0.5 (2)	C7—C8—N4—C20	112.51 (19)
N3—C3—C4—C5	−0.1 (3)	C7—C6—C5—C4	0.8 (3)
N5—C13—C12—C11	0.7 (2)	N7—C25—C24—C23	−0.8 (3)
N5—C13—C14—N4	29.15 (18)	N7—C21—C22—C23	−0.2 (3)
N5—C9—C10—C11	1.0 (2)	C20—C19—N6—C15	−178.47 (17)
N4—C14—C13—C12	−153.16 (16)	C20—C19—C18—C17	176.5 (2)
N4—C20—C19—N6	−28.99 (19)	C8—C7—N3—C3	178.06 (19)
N4—C20—C19—C18	153.03 (16)	C8—C7—C6—C5	−178.6 (2)
N4—C8—C7—C6	−174.73 (18)	C6—C7—N3—C3	−0.1 (3)
N6—C19—C18—C17	−1.3 (2)	C6—C5—C4—C3	−0.6 (3)
N6—C15—C16—C17	−1.2 (2)	C24—C23—C22—C21	−0.0 (3)
C19—N6—C15—C16	1.8 (2)	C24—C25—N7—C21	0.6 (3)
C19—C18—C17—C16	1.9 (2)	C25—N7—C21—C22	−0.2 (3)
C19—C20—N4—C14	154.71 (16)	C25—C24—C23—C22	0.5 (3)

Bis(thiocyanato-κN)[tris(pyridin-2-ylmethyl)amine-κ⁴N,N',N'',N''']iron(II) pyridine monosolvate (py_175K)

Crystal data

[Fe(NCS)2(C18H18N4)]·C5H5N	F(000) = 1123.013
Mr = 541.49	Dx = 1.413 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
a = 14.9829 (6) Å	Cell parameters from 18200 reflections
b = 11.9287 (4) Å	θ = 2.1–28.8°
c = 15.1810 (6) Å	µ = 0.78 mm^−1
β = 110.220 (4)°	T = 175 K
V = 2546.04 (18) Å^3	Block, yellow
Z = 4	0.21 × 0.08 × 0.05 mm

Data collection

Rigaku XtaLAB Synergy-R diffractometer with a HyPix-Arc 100 detector	6311 independent reflections
Radiation source: micro-focus sealed X-ray tube, Mova (Mo) X-ray Source	4823 reflections with I ≥ 2σ(I)
Mirror monochromator	Rint = 0.034
Detector resolution: 10.0000 pixels mm^-1	θmax = 28.3°, θmin = 2.2°
ω scans	h = −19→19
Absorption correction: gaussian (CrysAlis PRO; Rigaku OD, 2025)	k = −15→15
Tmin = 0.838, Tmax = 1.000	l = −20→20
53595 measured reflections

Refinement

Refinement on F^2	20 constraints
Least-squares matrix: full	Primary atom site location: dual
R[F^2 > 2σ(F^2)] = 0.041	H-atom parameters constrained
wR(F^2) = 0.080	w = 1/[σ^2(Fo^2) + (0.022P)^2 + 1.8717P] where P = (Fo^2 + 2Fc^2)/3
S = 1.07	(Δ/σ)max = 0.001
6311 reflections	Δρmax = 1.19 e Å^−3
349 parameters	Δρmin = −0.95 e Å^−3
0 restraints

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Fe1	0.30660 (2)	0.65514 (2)	0.662480 (19)	0.02655 (8)
S2	0.19439 (5)	0.98667 (5)	0.47638 (4)	0.04517 (15)
S1	0.04710 (10)	0.62913 (12)	0.78525 (11)	0.05415 (19)
N5	0.39435 (10)	0.73571 (13)	0.78941 (11)	0.0242 (3)
N4	0.39043 (11)	0.51471 (12)	0.74582 (10)	0.0229 (3)
N3	0.42655 (11)	0.65186 (14)	0.61423 (11)	0.0276 (3)
N6	0.25619 (11)	0.51338 (13)	0.57179 (11)	0.0259 (3)
N1	0.19727 (13)	0.62985 (14)	0.71711 (12)	0.0362 (4)
C19	0.27604 (13)	0.41290 (15)	0.61346 (13)	0.0242 (4)
N2	0.24701 (13)	0.79278 (17)	0.58466 (13)	0.0423 (5)
C13	0.43355 (13)	0.66644 (15)	0.86215 (12)	0.0238 (4)
C18	0.24622 (14)	0.31331 (17)	0.56413 (14)	0.0305 (4)
H18	0.26466 (14)	0.23167 (17)	0.59993 (14)	0.053 (7)*
C12	0.49132 (14)	0.70528 (17)	0.94937 (13)	0.0296 (4)
H12	0.52314 (14)	0.64601 (17)	1.00756 (13)	0.052 (7)*
C7	0.49117 (13)	0.57176 (17)	0.65067 (13)	0.0279 (4)
C14	0.40789 (15)	0.54421 (16)	0.84471 (12)	0.0278 (4)
H14	0.34307 (15)	0.52643 (16)	0.86206 (12)	0.050 (7)*
H13	0.46677 (15)	0.49187 (16)	0.89109 (12)	0.051 (7)*
C15	0.20653 (14)	0.51792 (19)	0.47975 (14)	0.0340 (5)
H15	0.19177 (14)	0.60058 (19)	0.44516 (14)	0.056 (7)*
C9	0.41258 (13)	0.84587 (16)	0.80185 (14)	0.0299 (4)
H9	0.38182 (13)	0.90284 (16)	0.74172 (14)	0.052 (7)*
C10	0.46845 (14)	0.89084 (17)	0.88716 (15)	0.0336 (5)
H10	0.48080 (14)	0.98204 (17)	0.89498 (15)	0.056 (7)*
C20	0.32907 (14)	0.41446 (15)	0.71754 (13)	0.0284 (4)
H19	0.37360 (14)	0.33782 (15)	0.73796 (13)	0.051 (7)*
H20	0.27732 (14)	0.41374 (15)	0.75519 (13)	0.050 (7)*
C11	0.50869 (14)	0.81945 (17)	0.96271 (15)	0.0329 (5)
H11	0.55340 (14)	0.85262 (17)	1.03167 (15)	0.058 (7)*
C2	0.22495 (15)	0.87443 (19)	0.53963 (14)	0.0342 (5)
C8	0.48111 (15)	0.50041 (18)	0.72824 (15)	0.0350 (5)
H8	0.54083 (15)	0.51996 (18)	0.79401 (15)	0.071 (8)*
H7	0.48798 (15)	0.41100 (18)	0.71109 (15)	0.068 (8)*
C1	0.13419 (15)	0.62847 (16)	0.74517 (14)	0.0316 (4)
N7	0.78396 (17)	0.8452 (2)	0.71122 (17)	0.0627 (6)
C17	0.19288 (15)	0.31866 (19)	0.46911 (14)	0.0355 (5)
H17	0.16684 (15)	0.24134 (19)	0.42849 (14)	0.062 (8)*
C3	0.43686 (16)	0.7183 (2)	0.54709 (15)	0.0381 (5)
H3	0.38375 (16)	0.7848 (2)	0.51746 (15)	0.058 (7)*
C16	0.17289 (15)	0.4226 (2)	0.42612 (15)	0.0390 (5)
H16	0.13100 (15)	0.4295 (2)	0.35064 (15)	0.056 (7)*
C6	0.56776 (15)	0.5552 (2)	0.62042 (15)	0.0389 (5)
H6	0.61999 (15)	0.4883 (2)	0.65158 (15)	0.068 (8)*
C23	0.65138 (19)	0.7733 (2)	0.78877 (17)	0.0493 (6)
H23	0.59879 (19)	0.7442 (2)	0.81966 (17)	0.086 (10)*
C4	0.51115 (17)	0.7072 (2)	0.51344 (17)	0.0481 (6)
H4	0.51736 (17)	0.7634 (2)	0.45819 (17)	0.077 (9)*
C5	0.57772 (17)	0.6233 (2)	0.55092 (17)	0.0494 (6)
H5	0.63772 (17)	0.6114 (2)	0.52554 (17)	0.067 (8)*
C22	0.7381 (2)	0.7216 (2)	0.81046 (17)	0.0534 (7)
H22	0.7565 (2)	0.6497 (2)	0.85922 (17)	0.099 (11)*
C24	0.63167 (19)	0.8624 (2)	0.72750 (19)	0.0538 (7)
H24	0.56308 (19)	0.9070 (2)	0.70840 (19)	0.085 (10)*
C25	0.7001 (2)	0.8948 (2)	0.6904 (2)	0.0598 (7)
H25	0.6839 (2)	0.9657 (2)	0.6408 (2)	0.111 (12)*
C21	0.80183 (19)	0.7605 (3)	0.77055 (18)	0.0565 (7)
H21	0.87153 (19)	0.7185 (3)	0.78917 (18)	0.075 (9)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Fe1	0.03052 (15)	0.02510 (14)	0.02656 (14)	−0.00672 (12)	0.01309 (11)	−0.00107 (12)
S2	0.0550 (4)	0.0427 (3)	0.0415 (3)	0.0040 (3)	0.0214 (3)	0.0038 (3)
S1	0.0396 (3)	0.0548 (4)	0.0737 (5)	−0.0138 (3)	0.0269 (3)	−0.0285 (4)
N5	0.0222 (8)	0.0206 (8)	0.0282 (8)	−0.0004 (6)	0.0066 (6)	0.0050 (6)
N4	0.0261 (8)	0.0189 (8)	0.0239 (8)	−0.0001 (6)	0.0088 (6)	0.0034 (6)
N3	0.0230 (8)	0.0321 (9)	0.0298 (8)	−0.0002 (7)	0.0116 (6)	0.0021 (7)
N6	0.0254 (8)	0.0252 (8)	0.0271 (8)	0.0044 (6)	0.0089 (7)	0.0032 (7)
N1	0.0464 (11)	0.0257 (9)	0.0396 (10)	−0.0046 (8)	0.0188 (9)	−0.0045 (7)
C19	0.0268 (9)	0.0203 (9)	0.0257 (9)	−0.0002 (7)	0.0092 (8)	0.0017 (7)
N2	0.0401 (11)	0.0468 (12)	0.0400 (11)	−0.0031 (9)	0.0141 (9)	0.0014 (9)
C13	0.0265 (9)	0.0198 (9)	0.0237 (9)	−0.0008 (7)	0.0069 (7)	0.0012 (7)
C18	0.0337 (11)	0.0257 (10)	0.0325 (11)	−0.0036 (8)	0.0118 (9)	−0.0039 (8)
C12	0.0321 (10)	0.0278 (10)	0.0258 (10)	−0.0010 (8)	0.0059 (8)	0.0000 (8)
C7	0.0217 (9)	0.0337 (11)	0.0290 (10)	−0.0011 (8)	0.0096 (8)	−0.0036 (8)
C14	0.0382 (11)	0.0207 (9)	0.0224 (9)	−0.0022 (8)	0.0079 (8)	0.0049 (7)
C15	0.0329 (11)	0.0384 (12)	0.0275 (10)	0.0085 (9)	0.0065 (8)	0.0063 (9)
C9	0.0270 (9)	0.0197 (9)	0.0418 (11)	−0.0003 (8)	0.0105 (8)	0.0046 (9)
C10	0.0286 (10)	0.0221 (10)	0.0477 (13)	−0.0024 (8)	0.0101 (9)	−0.0041 (9)
C20	0.0355 (11)	0.0202 (10)	0.0269 (10)	−0.0039 (8)	0.0077 (8)	0.0027 (8)
C11	0.0306 (10)	0.0298 (11)	0.0350 (11)	−0.0026 (8)	0.0069 (9)	−0.0075 (9)
C2	0.0348 (11)	0.0381 (13)	0.0314 (11)	0.0008 (9)	0.0134 (9)	−0.0007 (9)
C8	0.0317 (11)	0.0345 (12)	0.0406 (12)	0.0080 (9)	0.0149 (9)	0.0085 (9)
C1	0.0317 (11)	0.0245 (10)	0.0381 (11)	−0.0024 (8)	0.0115 (9)	−0.0057 (8)
N7	0.0597 (15)	0.0721 (16)	0.0687 (15)	−0.0117 (13)	0.0381 (12)	−0.0025 (13)
C17	0.0321 (11)	0.0409 (13)	0.0318 (11)	−0.0053 (9)	0.0089 (9)	−0.0081 (9)
C3	0.0352 (11)	0.0461 (13)	0.0365 (11)	−0.0005 (10)	0.0168 (9)	0.0116 (10)
C16	0.0323 (11)	0.0527 (15)	0.0264 (11)	0.0047 (10)	0.0031 (9)	−0.0025 (10)
C6	0.0264 (11)	0.0529 (14)	0.0414 (12)	0.0040 (10)	0.0167 (9)	−0.0040 (11)
C23	0.0564 (16)	0.0519 (15)	0.0504 (14)	−0.0152 (13)	0.0323 (12)	−0.0132 (12)
C4	0.0450 (14)	0.0651 (17)	0.0423 (13)	−0.0072 (12)	0.0252 (11)	0.0083 (12)
C5	0.0348 (12)	0.0744 (18)	0.0489 (14)	−0.0023 (12)	0.0274 (11)	0.0009 (13)
C22	0.0708 (18)	0.0532 (16)	0.0418 (13)	−0.0008 (14)	0.0266 (13)	0.0019 (12)
C24	0.0493 (15)	0.0513 (16)	0.0622 (16)	0.0003 (13)	0.0211 (13)	−0.0122 (13)
C25	0.076 (2)	0.0462 (16)	0.0649 (18)	−0.0077 (14)	0.0337 (15)	0.0044 (14)
C21	0.0493 (16)	0.0688 (19)	0.0518 (15)	0.0071 (14)	0.0183 (12)	−0.0028 (14)

Geometric parameters (Å, º)

Fe1—N5	2.1480 (15)	C15—C16	1.388 (3)
Fe1—N4	2.2103 (15)	C9—H9	1.1030
Fe1—N3	2.1628 (15)	C9—C10	1.384 (3)
Fe1—N6	2.1464 (16)	C10—H10	1.1030
Fe1—N1	2.0980 (19)	C10—C11	1.388 (3)
Fe1—N2	2.039 (2)	C20—H19	1.1110
S2—C2	1.619 (2)	C20—H20	1.1110
S1—C1	1.619 (2)	C11—H11	1.1030
N5—C13	1.341 (2)	C8—H8	1.1110
N5—C9	1.342 (2)	C8—H7	1.1110
N4—C14	1.475 (2)	N7—C25	1.324 (4)
N4—C20	1.479 (2)	N7—C21	1.319 (4)
N4—C8	1.482 (2)	C17—H17	1.1030
N3—C7	1.336 (2)	C17—C16	1.385 (3)
N3—C3	1.342 (2)	C3—H3	1.1030
N6—C19	1.340 (2)	C3—C4	1.382 (3)
N6—C15	1.338 (2)	C16—H16	1.1030
N1—C1	1.163 (3)	C6—H6	1.1030
C19—C18	1.393 (3)	C6—C5	1.380 (3)
C19—C20	1.503 (2)	C23—H23	1.1030
N2—C2	1.170 (3)	C23—C22	1.372 (4)
C13—C12	1.387 (3)	C23—C24	1.376 (4)
C13—C14	1.508 (2)	C4—H4	1.1030
C18—H18	1.1030	C4—C5	1.388 (4)
C18—C17	1.388 (3)	C5—H5	1.1030
C12—H12	1.1030	C22—H22	1.1030
C12—C11	1.388 (3)	C22—C21	1.377 (4)
C7—C8	1.502 (3)	C24—H24	1.1030
C7—C6	1.390 (3)	C24—C25	1.384 (4)
C14—H14	1.1110	C25—H25	1.1030
C14—H13	1.1110	C21—H21	1.1030
C15—H15	1.1030
N4—Fe1—N5	77.00 (6)	C10—C9—N5	122.61 (19)
N3—Fe1—N5	89.39 (6)	C10—C9—H9	118.70 (12)
N3—Fe1—N4	78.80 (6)	H10—C10—C9	120.50 (12)
N6—Fe1—N5	153.96 (6)	C11—C10—C9	119.00 (19)
N6—Fe1—N4	76.96 (6)	C11—C10—H10	120.50 (12)
N6—Fe1—N3	85.29 (6)	C19—C20—N4	111.39 (15)
N1—Fe1—N5	91.67 (6)	H19—C20—N4	109.35 (10)
N1—Fe1—N4	91.81 (6)	H19—C20—C19	109.35 (10)
N1—Fe1—N3	170.07 (7)	H20—C20—N4	109.35 (10)
N1—Fe1—N6	89.46 (6)	H20—C20—C19	109.35 (10)
N2—Fe1—N5	99.74 (7)	H20—C20—H19	108.0
N2—Fe1—N4	171.91 (7)	C10—C11—C12	118.39 (19)
N2—Fe1—N3	93.85 (7)	H11—C11—C12	120.81 (12)
N2—Fe1—N6	106.03 (7)	H11—C11—C10	120.81 (12)
N2—Fe1—N1	95.71 (7)	N2—C2—S2	179.4 (2)
C13—N5—Fe1	114.90 (12)	C7—C8—N4	114.99 (16)
C9—N5—Fe1	126.58 (13)	H8—C8—N4	108.52 (10)
C9—N5—C13	118.52 (16)	H8—C8—C7	108.52 (11)
C14—N4—Fe1	105.53 (11)	H7—C8—N4	108.52 (10)
C20—N4—Fe1	105.87 (11)	H7—C8—C7	108.52 (11)
C20—N4—C14	111.24 (14)	H7—C8—H8	107.5
C8—N4—Fe1	111.04 (11)	N1—C1—S1	178.78 (19)
C8—N4—C14	111.07 (15)	C21—N7—C25	117.2 (2)
C8—N4—C20	111.79 (15)	H17—C17—C18	120.53 (13)
C7—N3—Fe1	116.15 (13)	C16—C17—C18	118.9 (2)
C3—N3—Fe1	125.02 (14)	C16—C17—H17	120.53 (12)
C3—N3—C7	118.67 (17)	H3—C3—N3	118.57 (12)
C19—N6—Fe1	115.50 (12)	C4—C3—N3	122.9 (2)
C15—N6—Fe1	125.69 (14)	C4—C3—H3	118.57 (14)
C15—N6—C19	118.81 (17)	C17—C16—C15	118.79 (19)
C1—N1—Fe1	172.30 (16)	H16—C16—C15	120.61 (12)
C18—C19—N6	122.10 (17)	H16—C16—C17	120.61 (12)
C20—C19—N6	115.82 (16)	H6—C6—C7	120.38 (13)
C20—C19—C18	122.03 (17)	C5—C6—C7	119.2 (2)
C2—N2—Fe1	170.85 (18)	C5—C6—H6	120.38 (14)
C12—C13—N5	122.09 (17)	C22—C23—H23	120.84 (16)
C14—C13—N5	116.02 (16)	C24—C23—H23	120.84 (16)
C14—C13—C12	121.85 (17)	C24—C23—C22	118.3 (2)
H18—C18—C19	120.59 (11)	H4—C4—C3	120.84 (14)
C17—C18—C19	118.82 (19)	C5—C4—C3	118.3 (2)
C17—C18—H18	120.59 (13)	C5—C4—H4	120.84 (13)
H12—C12—C13	120.31 (11)	C4—C5—C6	119.1 (2)
C11—C12—C13	119.38 (19)	H5—C5—C6	120.47 (14)
C11—C12—H12	120.31 (12)	H5—C5—C4	120.47 (13)
C8—C7—N3	118.36 (17)	H22—C22—C23	120.46 (16)
C6—C7—N3	121.87 (19)	C21—C22—C23	119.1 (3)
C6—C7—C8	119.76 (19)	C21—C22—H22	120.46 (17)
C13—C14—N4	110.75 (14)	H24—C24—C23	120.85 (16)
H14—C14—N4	109.49 (10)	C25—C24—C23	118.3 (3)
H14—C14—C13	109.49 (10)	C25—C24—H24	120.85 (18)
H13—C14—N4	109.49 (10)	C24—C25—N7	123.7 (3)
H13—C14—C13	109.49 (10)	H25—C25—N7	118.17 (17)
H13—C14—H14	108.1	H25—C25—C24	118.17 (18)
H15—C15—N6	118.75 (12)	C22—C21—N7	123.4 (3)
C16—C15—N6	122.5 (2)	H21—C21—N7	118.28 (16)
C16—C15—H15	118.75 (12)	H21—C21—C22	118.28 (17)
H9—C9—N5	118.70 (11)
Fe1—N5—C13—C12	−179.34 (13)	C19—C20—N4—C8	−80.57 (17)
Fe1—N5—C13—C14	−1.77 (14)	C13—N5—C9—C10	−1.4 (2)
Fe1—N5—C9—C10	178.43 (15)	C13—C12—C11—C10	−1.0 (2)
Fe1—N4—C14—C13	−42.23 (11)	C13—C14—N4—C20	−156.59 (15)
Fe1—N4—C20—C19	40.48 (11)	C13—C14—N4—C8	78.20 (17)
Fe1—N4—C8—C7	−7.51 (12)	C18—C19—N6—C15	−0.3 (2)
Fe1—N3—C7—C8	−6.58 (15)	C18—C17—C16—C15	−0.3 (2)
Fe1—N3—C7—C6	175.07 (14)	C12—C13—N5—C9	0.5 (2)
Fe1—N3—C3—C4	−174.74 (18)	C12—C11—C10—C9	0.2 (2)
Fe1—N6—C19—C18	178.61 (13)	C7—N3—C3—C4	0.4 (2)
Fe1—N6—C19—C20	1.00 (14)	C7—C8—N4—C14	−124.61 (18)
Fe1—N6—C15—C16	−177.33 (16)	C7—C8—N4—C20	110.49 (18)
N5—C13—C12—C11	0.7 (2)	C7—C6—C5—C4	0.4 (3)
N5—C13—C14—N4	31.08 (17)	C14—C13—N5—C9	178.10 (16)
N5—C9—C10—C11	1.1 (2)	C14—C13—C12—C11	−176.75 (19)
N4—C14—C13—C12	−151.34 (15)	C15—N6—C19—C20	−177.95 (17)
N4—C20—C19—N6	−29.29 (18)	C20—C19—C18—C17	176.35 (19)
N4—C20—C19—C18	153.10 (15)	C8—C7—N3—C3	177.81 (19)
N4—C8—C7—N3	9.6 (2)	C8—C7—C6—C5	−178.2 (2)
N4—C8—C7—C6	−172.01 (17)	N7—C25—C24—C23	−0.6 (3)
N3—C7—C6—C5	0.1 (2)	N7—C21—C22—C23	−0.6 (3)
N3—C3—C4—C5	0.1 (3)	C3—N3—C7—C6	−0.5 (2)
N6—C19—C18—C17	−1.1 (2)	C3—C4—C5—C6	−0.4 (3)
N6—C15—C16—C17	−1.2 (2)	C22—C23—C24—C25	0.4 (3)
C19—N6—C15—C16	1.5 (2)	C22—C21—N7—C25	0.5 (3)
C19—C18—C17—C16	1.4 (2)	C24—C23—C22—C21	0.1 (3)
C19—C20—N4—C14	154.63 (16)	C24—C25—N7—C21	0.1 (3)

Bis(thiocyanato-κN)[tris(pyridin-2-ylmethyl)amine-κ⁴N,N',N'',N''']iron(II) pyridine monosolvate (py_195K)

Crystal data

[Fe(NCS)2(C18H18N4)]·C5H5N	F(000) = 1123.013
Mr = 541.49	Dx = 1.402 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
a = 15.0146 (6) Å	Cell parameters from 19099 reflections
b = 11.9342 (4) Å	θ = 2.1–29.3°
c = 15.2467 (6) Å	µ = 0.78 mm^−1
β = 110.162 (4)°	T = 195 K
V = 2564.60 (18) Å^3	Block, yellow
Z = 4	0.21 × 0.08 × 0.05 mm

Data collection

Rigaku XtaLAB Synergy-R diffractometer with a HyPix-Arc 100 detector	6356 independent reflections
Radiation source: micro-focus sealed X-ray tube, Mova (Mo) X-ray Source	4858 reflections with I ≥ 2σ(I)
Mirror monochromator	Rint = 0.031
Detector resolution: 10.0000 pixels mm^-1	θmax = 28.3°, θmin = 2.2°
ω scans	h = −20→20
Absorption correction: gaussian (CrysAlis PRO; Rigaku OD, 2025)	k = −15→15
Tmin = 0.826, Tmax = 1.000	l = −20→20
54219 measured reflections

Refinement

Refinement on F^2	20 constraints
Least-squares matrix: full	Primary atom site location: dual
R[F^2 > 2σ(F^2)] = 0.036	H-atom parameters constrained
wR(F^2) = 0.072	w = 1/[σ^2(Fo^2) + (0.0254P)^2 + 1.0173P] where P = (Fo^2 + 2Fc^2)/3
S = 1.06	(Δ/σ)max = −0.001
6356 reflections	Δρmax = 0.85 e Å^−3
359 parameters	Δρmin = −0.64 e Å^−3
0 restraints

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Fe1	0.695102 (16)	0.657500 (19)	0.338293 (16)	0.02627 (7)
S2	0.80620 (9)	0.98854 (10)	0.52349 (8)	0.04722 (13)
S1	0.95447 (8)	0.62955 (11)	0.21530 (9)	0.05746 (17)
N4	0.61009 (9)	0.51555 (11)	0.25491 (9)	0.0249 (3)
N5	0.60609 (9)	0.73659 (11)	0.20975 (9)	0.0263 (3)
N6	0.74425 (9)	0.51336 (11)	0.42883 (9)	0.0274 (3)
N3	0.57352 (9)	0.65374 (12)	0.38602 (9)	0.0304 (3)
N1	0.80508 (11)	0.63066 (12)	0.28376 (10)	0.0370 (3)
N2	0.75390 (11)	0.79603 (14)	0.41587 (11)	0.0423 (4)
C19	0.72358 (11)	0.41334 (13)	0.38700 (11)	0.0263 (3)
C18	0.75255 (12)	0.31332 (14)	0.43574 (12)	0.0326 (4)
H18	0.73345 (12)	0.23197 (14)	0.39981 (12)	0.054 (6)*
C13	0.56753 (11)	0.66641 (13)	0.13819 (11)	0.0263 (3)
C7	0.50969 (11)	0.57325 (15)	0.34989 (11)	0.0297 (4)
C12	0.50954 (12)	0.70394 (15)	0.05097 (11)	0.0319 (4)
H12	0.47791 (12)	0.64399 (15)	−0.00643 (11)	0.057 (6)*
C14	0.59327 (13)	0.54447 (13)	0.15659 (11)	0.0309 (4)
H14	0.65823 (13)	0.52649 (13)	0.13984 (11)	0.041 (5)*
H13	0.53483 (13)	0.49179 (13)	0.11046 (11)	0.056 (6)*
C15	0.79396 (12)	0.51725 (16)	0.52060 (12)	0.0355 (4)
H15	0.80951 (12)	0.59964 (16)	0.55535 (12)	0.057 (6)*
C9	0.58769 (11)	0.84663 (14)	0.19650 (12)	0.0311 (4)
H9	0.61837 (11)	0.90433 (14)	0.25580 (12)	0.045 (5)*
C20	0.67069 (12)	0.41517 (13)	0.28331 (11)	0.0313 (4)
H19	0.62586 (12)	0.33887 (13)	0.26302 (11)	0.060 (6)*
H20	0.72239 (12)	0.41379 (13)	0.24587 (11)	0.061 (6)*
C1	0.86760 (12)	0.62919 (14)	0.25547 (12)	0.0323 (4)
C11	0.49194 (12)	0.81794 (15)	0.03701 (12)	0.0358 (4)
H11	0.44718 (12)	0.85018 (15)	−0.03189 (12)	0.059 (6)*
C10	0.53160 (12)	0.89043 (15)	0.11114 (13)	0.0355 (4)
H10	0.51878 (12)	0.98144 (15)	0.10242 (13)	0.060 (6)*
C2	0.77603 (12)	0.87715 (16)	0.46087 (12)	0.0341 (4)
C17	0.80572 (12)	0.31796 (16)	0.53003 (12)	0.0371 (4)
H17	0.83117 (12)	0.24032 (16)	0.57008 (12)	0.064 (7)*
C8	0.51954 (12)	0.50245 (16)	0.27216 (13)	0.0372 (4)
H8	0.46036 (12)	0.52321 (16)	0.20676 (13)	0.079 (8)*
H7	0.51163 (12)	0.41305 (16)	0.28842 (13)	0.075 (7)*
C16	0.82651 (13)	0.42159 (17)	0.57338 (12)	0.0401 (4)
H16	0.86823 (13)	0.42776 (17)	0.64856 (12)	0.056 (6)*
C3	0.56315 (14)	0.71940 (17)	0.45320 (13)	0.0420 (4)
H3	0.61617 (14)	0.78562 (17)	0.48321 (13)	0.061 (6)*
C6	0.43335 (13)	0.55587 (18)	0.37998 (13)	0.0437 (5)
H6	0.38154 (13)	0.48881 (18)	0.34882 (13)	0.065 (7)*
N7	0.21659 (16)	0.8452 (2)	0.28725 (16)	0.0717 (6)
C23	0.34906 (17)	0.7733 (2)	0.21091 (15)	0.0551 (6)
H23	0.40186 (17)	0.7443 (2)	0.18053 (15)	0.099 (9)*
C4	0.48894 (15)	0.7077 (2)	0.48644 (15)	0.0542 (6)
H4	0.48225 (15)	0.7640 (2)	0.54120 (15)	0.077 (8)*
C5	0.42310 (15)	0.6236 (2)	0.44941 (15)	0.0565 (6)
H5	0.36345 (15)	0.6109 (2)	0.47492 (15)	0.090 (8)*
C22	0.26291 (18)	0.7213 (2)	0.18916 (15)	0.0592 (6)
H22	0.24507 (18)	0.6492 (2)	0.14095 (15)	0.102 (10)*
C24	0.36819 (17)	0.8624 (2)	0.27134 (17)	0.0605 (6)
H24	0.43647 (17)	0.9073 (2)	0.29021 (17)	0.087 (8)*
C25	0.3001 (2)	0.8946 (2)	0.30792 (18)	0.0668 (7)
H25	0.3161 (2)	0.9656 (2)	0.35724 (18)	0.119 (11)*
C21	0.19884 (17)	0.7603 (2)	0.22839 (16)	0.0625 (6)
H21	0.12927 (17)	0.7184 (2)	0.20966 (16)	0.108 (10)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Fe1	0.02813 (12)	0.02423 (12)	0.02773 (12)	0.00307 (10)	0.01128 (9)	−0.00122 (10)
S2	0.0630 (3)	0.0385 (3)	0.0440 (3)	−0.0070 (2)	0.0234 (2)	−0.0090 (2)
S1	0.0416 (3)	0.0627 (4)	0.0777 (4)	0.0173 (3)	0.0328 (3)	0.0323 (3)
N4	0.0277 (7)	0.0205 (7)	0.0257 (6)	0.0003 (5)	0.0084 (5)	−0.0034 (5)
N5	0.0257 (7)	0.0222 (7)	0.0295 (7)	0.0005 (5)	0.0077 (5)	−0.0041 (6)
N6	0.0279 (7)	0.0255 (7)	0.0286 (7)	−0.0030 (6)	0.0096 (6)	−0.0028 (6)
N3	0.0271 (7)	0.0355 (8)	0.0316 (7)	−0.0002 (6)	0.0137 (6)	−0.0050 (6)
N1	0.0421 (9)	0.0298 (8)	0.0441 (9)	0.0041 (6)	0.0211 (7)	0.0052 (6)
N2	0.0425 (9)	0.0394 (9)	0.0435 (9)	−0.0032 (7)	0.0128 (7)	−0.0061 (8)
C19	0.0281 (8)	0.0229 (8)	0.0282 (8)	0.0009 (6)	0.0101 (7)	−0.0012 (6)
C18	0.0352 (9)	0.0267 (9)	0.0354 (9)	0.0036 (7)	0.0116 (7)	0.0036 (7)
C13	0.0300 (8)	0.0210 (8)	0.0265 (8)	0.0004 (6)	0.0079 (6)	−0.0018 (6)
C7	0.0244 (8)	0.0353 (9)	0.0309 (8)	0.0004 (7)	0.0112 (7)	0.0023 (7)
C12	0.0357 (9)	0.0287 (9)	0.0273 (8)	0.0008 (7)	0.0060 (7)	0.0013 (7)
C14	0.0436 (10)	0.0219 (8)	0.0260 (8)	0.0015 (7)	0.0103 (7)	−0.0046 (6)
C15	0.0342 (9)	0.0382 (10)	0.0301 (9)	−0.0077 (8)	0.0061 (7)	−0.0049 (8)
C9	0.0284 (8)	0.0211 (8)	0.0413 (9)	0.0001 (7)	0.0085 (7)	−0.0041 (7)
C20	0.0417 (10)	0.0204 (8)	0.0282 (8)	0.0035 (7)	0.0076 (7)	−0.0035 (7)
C1	0.0303 (9)	0.0273 (9)	0.0394 (9)	0.0037 (7)	0.0121 (7)	0.0077 (7)
C11	0.0359 (9)	0.0323 (10)	0.0351 (9)	0.0030 (7)	0.0068 (8)	0.0072 (7)
C10	0.0330 (9)	0.0232 (9)	0.0470 (10)	0.0026 (7)	0.0094 (8)	0.0040 (8)
C2	0.0366 (9)	0.0346 (10)	0.0326 (9)	−0.0024 (8)	0.0137 (7)	−0.0017 (8)
C17	0.0354 (9)	0.0393 (11)	0.0340 (9)	0.0033 (8)	0.0087 (8)	0.0072 (8)
C8	0.0322 (9)	0.0388 (10)	0.0417 (10)	−0.0082 (8)	0.0139 (8)	−0.0097 (8)
C16	0.0361 (10)	0.0488 (12)	0.0290 (9)	−0.0038 (8)	0.0029 (7)	0.0047 (8)
C3	0.0398 (10)	0.0493 (12)	0.0411 (10)	0.0008 (9)	0.0192 (8)	−0.0133 (9)
C6	0.0310 (10)	0.0582 (13)	0.0468 (11)	−0.0044 (9)	0.0198 (8)	0.0049 (10)
N7	0.0714 (14)	0.0835 (16)	0.0733 (14)	0.0149 (13)	0.0418 (12)	0.0005 (13)
C23	0.0626 (15)	0.0571 (14)	0.0573 (13)	0.0172 (12)	0.0355 (12)	0.0152 (11)
C4	0.0498 (12)	0.0748 (16)	0.0474 (12)	0.0088 (11)	0.0287 (10)	−0.0115 (11)
C5	0.0407 (11)	0.0867 (18)	0.0537 (13)	0.0028 (11)	0.0312 (10)	−0.0006 (12)
C22	0.0794 (17)	0.0550 (14)	0.0462 (12)	0.0020 (12)	0.0255 (12)	−0.0007 (11)
C24	0.0562 (14)	0.0576 (15)	0.0680 (15)	−0.0040 (12)	0.0221 (12)	0.0136 (12)
C25	0.087 (2)	0.0490 (14)	0.0706 (16)	0.0042 (13)	0.0353 (15)	−0.0098 (12)
C21	0.0522 (14)	0.0796 (18)	0.0582 (14)	−0.0074 (13)	0.0222 (11)	0.0056 (13)

Geometric parameters (Å, º)

Fe1—N4	2.2353 (13)	C15—C16	1.385 (3)
Fe1—N5	2.1708 (13)	C9—H9	1.1030
Fe1—N6	2.1696 (14)	C9—C10	1.386 (2)
Fe1—N3	2.1862 (13)	C20—H19	1.1110
Fe1—N1	2.1135 (15)	C20—H20	1.1110
Fe1—N2	2.0474 (17)	C11—H11	1.1030
S2—C2	1.608 (2)	C11—C10	1.384 (2)
S1—C1	1.621 (2)	C10—H10	1.1030
N4—C14	1.473 (2)	C17—H17	1.1030
N4—C20	1.476 (2)	C17—C16	1.386 (3)
N4—C8	1.479 (2)	C8—H8	1.1110
N5—C13	1.3385 (19)	C8—H7	1.1110
N5—C9	1.343 (2)	C16—H16	1.1030
N6—C19	1.338 (2)	C3—H3	1.1030
N6—C15	1.341 (2)	C3—C4	1.381 (3)
N3—C7	1.335 (2)	C6—H6	1.1030
N3—C3	1.341 (2)	C6—C5	1.382 (3)
N1—C1	1.160 (2)	N7—C25	1.321 (3)
N2—C2	1.167 (2)	N7—C21	1.319 (3)
C19—C18	1.394 (2)	C23—H23	1.1030
C19—C20	1.505 (2)	C23—C22	1.369 (3)
C18—H18	1.1030	C23—C24	1.371 (3)
C18—C17	1.384 (2)	C4—H4	1.1030
C13—C12	1.389 (2)	C4—C5	1.385 (3)
C13—C14	1.507 (2)	C5—H5	1.1030
C7—C8	1.504 (2)	C22—H22	1.1030
C7—C6	1.389 (2)	C22—C21	1.377 (3)
C12—H12	1.1030	C24—H24	1.1030
C12—C11	1.388 (2)	C24—C25	1.378 (3)
C14—H14	1.1110	C25—H25	1.1030
C14—H13	1.1110	C21—H21	1.1030
C15—H15	1.1030
N5—Fe1—N4	76.28 (5)	C10—C9—N5	122.48 (16)
N6—Fe1—N4	76.31 (5)	C10—C9—H9	118.76 (10)
N6—Fe1—N5	152.59 (5)	C19—C20—N4	111.63 (13)
N3—Fe1—N4	78.18 (5)	H19—C20—N4	109.29 (8)
N3—Fe1—N5	89.12 (5)	H19—C20—C19	109.29 (9)
N3—Fe1—N6	84.94 (5)	H20—C20—N4	109.29 (9)
N1—Fe1—N4	91.82 (5)	H20—C20—C19	109.29 (9)
N1—Fe1—N5	91.84 (5)	H20—C20—H19	108.0
N1—Fe1—N6	89.40 (5)	N1—C1—S1	178.93 (16)
N1—Fe1—N3	169.43 (6)	H11—C11—C12	120.60 (10)
N2—Fe1—N4	171.31 (6)	C10—C11—C12	118.80 (16)
N2—Fe1—N5	100.32 (6)	C10—C11—H11	120.60 (10)
N2—Fe1—N6	106.76 (6)	C11—C10—C9	118.82 (16)
N2—Fe1—N3	93.87 (6)	H10—C10—C9	120.59 (10)
N2—Fe1—N1	96.31 (6)	H10—C10—C11	120.59 (10)
C14—N4—Fe1	105.38 (9)	N2—C2—S2	179.55 (17)
C20—N4—Fe1	105.95 (9)	H17—C17—C18	120.48 (11)
C20—N4—C14	111.15 (12)	C16—C17—C18	119.04 (17)
C8—N4—Fe1	111.01 (9)	C16—C17—H17	120.48 (10)
C8—N4—C14	111.10 (13)	C7—C8—N4	115.27 (14)
C8—N4—C20	111.93 (13)	H8—C8—N4	108.46 (9)
C13—N5—Fe1	115.00 (10)	H8—C8—C7	108.46 (9)
C9—N5—Fe1	126.28 (11)	H7—C8—N4	108.46 (9)
C9—N5—C13	118.72 (14)	H7—C8—C7	108.46 (10)
C19—N6—Fe1	115.58 (10)	H7—C8—H8	107.5
C15—N6—Fe1	125.56 (12)	C17—C16—C15	118.81 (16)
C15—N6—C19	118.85 (15)	H16—C16—C15	120.59 (11)
C7—N3—Fe1	116.15 (11)	H16—C16—C17	120.59 (10)
C3—N3—Fe1	124.93 (12)	H3—C3—N3	118.58 (11)
C3—N3—C7	118.69 (15)	C4—C3—N3	122.84 (19)
C1—N1—Fe1	172.00 (14)	C4—C3—H3	118.58 (13)
C2—N2—Fe1	171.29 (15)	H6—C6—C7	120.39 (11)
C18—C19—N6	122.08 (14)	C5—C6—C7	119.22 (19)
C20—C19—N6	116.06 (14)	C5—C6—H6	120.39 (13)
C20—C19—C18	121.81 (14)	C21—N7—C25	117.3 (2)
H18—C18—C19	120.60 (10)	C22—C23—H23	120.77 (14)
C17—C18—C19	118.79 (16)	C24—C23—H23	120.77 (14)
C17—C18—H18	120.60 (11)	C24—C23—C22	118.5 (2)
C12—C13—N5	122.07 (15)	H4—C4—C3	120.78 (13)
C14—C13—N5	116.19 (14)	C5—C4—C3	118.44 (19)
C14—C13—C12	121.71 (14)	C5—C4—H4	120.78 (12)
C8—C7—N3	118.56 (14)	C4—C5—C6	118.93 (18)
C6—C7—N3	121.88 (16)	H5—C5—C6	120.54 (13)
C6—C7—C8	119.53 (16)	H5—C5—C4	120.54 (12)
H12—C12—C13	120.46 (10)	H22—C22—C23	120.50 (14)
C11—C12—C13	119.09 (16)	C21—C22—C23	119.0 (2)
C11—C12—H12	120.46 (10)	C21—C22—H22	120.50 (16)
C13—C14—N4	111.03 (13)	H24—C24—C23	120.81 (14)
H14—C14—N4	109.43 (9)	C25—C24—C23	118.4 (2)
H14—C14—C13	109.43 (9)	C25—C24—H24	120.81 (16)
H13—C14—N4	109.43 (8)	C24—C25—N7	123.7 (2)
H13—C14—C13	109.43 (9)	H25—C25—N7	118.16 (15)
H13—C14—H14	108.0	H25—C25—C24	118.16 (16)
H15—C15—N6	118.80 (10)	C22—C21—N7	123.2 (2)
C16—C15—N6	122.40 (17)	H21—C21—N7	118.40 (14)
C16—C15—H15	118.80 (11)	H21—C21—C22	118.40 (16)
H9—C9—N5	118.76 (9)
Fe1—N4—C14—C13	−42.68 (10)	C19—C20—N4—C8	−80.56 (15)
Fe1—N4—C20—C19	40.57 (10)	C18—C19—N6—C15	−0.36 (19)
Fe1—N4—C8—C7	−8.41 (10)	C18—C17—C16—C15	−0.5 (2)
Fe1—N5—C13—C12	−179.41 (11)	C13—N5—C9—C10	−1.11 (17)
Fe1—N5—C13—C14	−1.42 (12)	C13—C12—C11—C10	−1.08 (19)
Fe1—N5—C9—C10	178.44 (13)	C13—C14—N4—C20	−157.02 (14)
Fe1—N6—C19—C18	178.39 (11)	C13—C14—N4—C8	77.64 (15)
Fe1—N6—C19—C20	0.87 (12)	C7—N3—C3—C4	−0.3 (2)
Fe1—N6—C15—C16	−177.19 (14)	C7—C8—N4—C14	−125.34 (15)
Fe1—N3—C7—C8	−7.51 (13)	C7—C8—N4—C20	109.75 (16)
Fe1—N3—C7—C6	174.62 (12)	C7—C6—C5—C4	0.6 (2)
Fe1—N3—C3—C4	−174.45 (16)	C12—C13—N5—C9	0.19 (19)
N4—C14—C13—N5	31.30 (16)	C12—C11—C10—C9	0.2 (2)
N4—C14—C13—C12	−150.70 (13)	C14—C13—N5—C9	178.18 (14)
N4—C20—C19—N6	−29.37 (16)	C14—C13—C12—C11	−176.98 (17)
N4—C20—C19—C18	153.10 (13)	C15—N6—C19—C20	−177.88 (15)
N4—C8—C7—N3	10.89 (18)	C20—C19—C18—C17	176.27 (16)
N4—C8—C7—C6	−171.19 (15)	C8—C7—N3—C3	177.82 (16)
N5—C13—C12—C11	0.90 (19)	C8—C7—C6—C5	−177.97 (18)
N5—C9—C10—C11	0.91 (19)	C3—N3—C7—C6	−0.04 (19)
N6—C19—C18—C17	−1.11 (18)	C3—C4—C5—C6	−0.9 (2)
N6—C15—C16—C17	−1.0 (2)	N7—C25—C24—C23	−0.8 (3)
N3—C7—C6—C5	−0.1 (2)	N7—C21—C22—C23	−0.8 (3)
N3—C3—C4—C5	0.8 (2)	C22—C23—C24—C25	0.6 (3)
C19—N6—C15—C16	1.42 (17)	C22—C21—N7—C25	0.6 (3)
C19—C18—C17—C16	1.51 (19)	C24—C23—C22—C21	0.2 (2)
C19—C20—N4—C14	154.55 (14)	C24—C25—N7—C21	0.2 (3)

Bis(thiocyanato-κN)[tris(pyridin-2-ylmethyl)amine-κ⁴N,N',N'',N''']iron(II) pyridine monosolvate (py_215K)

Crystal data

[Fe(NCS)2(C18H18N4)]·C5H5N	F(000) = 1123.013
Mr = 541.49	Dx = 1.393 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
a = 15.0532 (5) Å	Cell parameters from 18486 reflections
b = 11.9435 (4) Å	θ = 2.1–29.1°
c = 15.2993 (6) Å	µ = 0.77 mm^−1
β = 110.128 (4)°	T = 215 K
V = 2582.64 (17) Å^3	, yellow
Z = 4	0.21 × 0.08 × 0.06 mm

Data collection

Rigaku XtaLAB Synergy-R diffractometer with a HyPix-Arc 100 detector	6407 independent reflections
Radiation source: micro-focus sealed X-ray tube, Mova (Mo) X-ray Source	4807 reflections with I ≥ 2σ(I)
Mirror monochromator	Rint = 0.030
Detector resolution: 10.0000 pixels mm^-1	θmax = 28.3°, θmin = 2.2°
ω scans	h = −20→20
Absorption correction: gaussian (CrysAlis PRO; Rigaku OD, 2025)	k = −15→15
Tmin = 0.801, Tmax = 1.000	l = −20→20
54272 measured reflections

Refinement

Refinement on F^2	25 constraints
Least-squares matrix: full	Primary atom site location: dual
R[F^2 > 2σ(F^2)] = 0.036	H atoms treated by a mixture of independent and constrained refinement
wR(F^2) = 0.073	w = 1/[σ^2(Fo^2) + (0.027P)^2 + 0.809P] where P = (Fo^2 + 2Fc^2)/3
S = 1.07	(Δ/σ)max = −0.001
6407 reflections	Δρmax = 0.70 e Å^−3
354 parameters	Δρmin = −0.40 e Å^−3
0 restraints

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Fe1	0.695881 (16)	0.65914 (2)	0.338512 (16)	0.02765 (7)
S2	0.80691 (9)	0.98968 (10)	0.52351 (8)	0.05126 (14)
S1	0.95535 (8)	0.63053 (11)	0.21668 (9)	0.06301 (18)
N5	0.60640 (9)	0.73738 (11)	0.20929 (9)	0.0288 (3)
N6	0.74436 (9)	0.51398 (12)	0.42895 (9)	0.0298 (3)
N4	0.61062 (9)	0.51648 (11)	0.25551 (9)	0.0281 (3)
N3	0.57390 (9)	0.65514 (13)	0.38615 (9)	0.0340 (3)
N1	0.80632 (11)	0.63171 (13)	0.28442 (10)	0.0396 (4)
N2	0.75414 (11)	0.79770 (14)	0.41582 (11)	0.0453 (4)
C19	0.72332 (11)	0.41403 (14)	0.38728 (11)	0.0287 (3)
C18	0.75163 (12)	0.31421 (15)	0.43571 (12)	0.0359 (4)
H18	0.73233 (12)	0.23373 (15)	0.40020 (12)	0.055 (6)*
C7	0.51045 (11)	0.57458 (15)	0.35019 (11)	0.0329 (4)
C13	0.56815 (11)	0.66679 (14)	0.13851 (11)	0.0288 (3)
C9	0.58784 (11)	0.84713 (14)	0.19534 (12)	0.0332 (4)
H9	0.61817 (11)	0.90479 (14)	0.25349 (12)	0.044 (5)*
C1	0.86875 (12)	0.63031 (14)	0.25642 (12)	0.0343 (4)
C15	0.79387 (12)	0.51762 (16)	0.52017 (12)	0.0380 (4)
H15	0.80962 (12)	0.59920 (16)	0.55443 (12)	0.058 (6)*
C14	0.59412 (13)	0.54485 (14)	0.15739 (11)	0.0347 (4)
H14	0.65850 (13)	0.52707 (14)	0.14112 (11)	0.055 (6)*
H13	0.53659 (13)	0.49236 (14)	0.11192 (11)	0.060 (6)*
C12	0.51027 (12)	0.70334 (15)	0.05122 (12)	0.0356 (4)
H12	0.47936 (12)	0.64345 (15)	−0.00510 (12)	0.059 (6)*
C2	0.77647 (12)	0.87841 (16)	0.46094 (12)	0.0361 (4)
C11	0.49234 (12)	0.81721 (16)	0.03670 (13)	0.0393 (4)
H11	0.44792 (12)	0.84854 (16)	−0.03146 (13)	0.069 (7)*
C17	0.80474 (12)	0.31857 (17)	0.52976 (12)	0.0400 (4)
H17	0.82950 (12)	0.24157 (17)	0.56926 (12)	0.068 (7)*
C10	0.53175 (12)	0.89026 (16)	0.11012 (13)	0.0390 (4)
H10	0.51885 (12)	0.98029 (16)	0.10105 (13)	0.058 (6)*
C20	0.67085 (13)	0.41599 (14)	0.28388 (11)	0.0350 (4)
H19	0.62642 (13)	0.34055 (14)	0.26368 (11)	0.069 (7)*
H20	0.72212 (13)	0.41449 (14)	0.24707 (11)	0.062 (6)*
C8	0.51999 (12)	0.50427 (17)	0.27232 (13)	0.0406 (4)
H8	0.46188 (12)	0.52589 (17)	0.20778 (13)	0.079 (7)*
H7	0.51127 (12)	0.41571 (17)	0.28767 (13)	0.074 (7)*
C16	0.82597 (13)	0.42199 (18)	0.57297 (13)	0.0435 (5)
H16	0.86721 (13)	0.42805 (18)	0.64718 (13)	0.065 (6)*
C3	0.56315 (14)	0.72037 (19)	0.45298 (13)	0.0467 (5)
H3	0.61523 (14)	0.78625 (19)	0.48260 (13)	0.068 (7)*
C6	0.43421 (13)	0.5566 (2)	0.38029 (14)	0.0494 (5)
H6	0.38322 (13)	0.4899 (2)	0.34968 (14)	0.079 (7)*
C23	0.34908 (18)	0.7737 (2)	0.21060 (17)	0.0634 (6)
H23	0.40134 (18)	0.7452 (2)	0.18056 (17)	0.0761 (8)*
N7	0.21657 (18)	0.8451 (2)	0.28583 (17)	0.0826 (7)
C4	0.48923 (16)	0.7082 (2)	0.48614 (15)	0.0607 (6)
H4	0.48253 (16)	0.7638 (2)	0.54028 (15)	0.089 (8)*
C22	0.2637 (2)	0.7216 (2)	0.18908 (15)	0.0665 (7)
H22	0.2464 (2)	0.6502 (2)	0.14153 (15)	0.0798 (8)*
C5	0.42403 (15)	0.6244 (2)	0.44954 (16)	0.0635 (7)
H5	0.36516 (15)	0.6117 (2)	0.47486 (16)	0.101 (9)*
C24	0.36781 (18)	0.8623 (2)	0.27050 (18)	0.0701 (7)
H24	0.43530 (18)	0.9066 (2)	0.28929 (18)	0.0841 (8)*
C21	0.19979 (18)	0.7597 (3)	0.22770 (17)	0.0707 (7)
H21	0.13146 (18)	0.7173 (3)	0.20948 (17)	0.0848 (8)*
C25	0.3001 (2)	0.8944 (2)	0.30663 (19)	0.0774 (8)
H25	0.3159 (2)	0.9647 (2)	0.35534 (19)	0.0928 (9)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Fe1	0.02910 (11)	0.02450 (12)	0.03023 (12)	0.00096 (10)	0.01132 (9)	−0.00271 (10)
S2	0.0720 (4)	0.0383 (3)	0.0474 (3)	−0.0098 (3)	0.0256 (3)	−0.0128 (2)
S1	0.0454 (3)	0.0708 (4)	0.0851 (4)	0.0209 (3)	0.0382 (3)	0.0369 (3)
N5	0.0294 (7)	0.0232 (7)	0.0318 (7)	0.0006 (5)	0.0080 (6)	−0.0032 (6)
N6	0.0315 (7)	0.0268 (8)	0.0301 (7)	−0.0036 (6)	0.0093 (6)	−0.0026 (6)
N4	0.0326 (7)	0.0229 (7)	0.0276 (7)	−0.0001 (6)	0.0091 (5)	−0.0050 (6)
N3	0.0313 (7)	0.0388 (8)	0.0352 (7)	0.0009 (6)	0.0157 (6)	−0.0061 (7)
N1	0.0421 (8)	0.0334 (9)	0.0500 (9)	0.0049 (7)	0.0243 (7)	0.0062 (7)
N2	0.0463 (9)	0.0393 (10)	0.0481 (9)	−0.0061 (7)	0.0136 (7)	−0.0117 (8)
C19	0.0319 (8)	0.0231 (9)	0.0313 (8)	−0.0004 (6)	0.0110 (7)	0.0007 (7)
C18	0.0400 (9)	0.0277 (10)	0.0388 (9)	0.0032 (7)	0.0122 (8)	0.0036 (7)
C7	0.0268 (8)	0.0387 (10)	0.0343 (8)	−0.0001 (7)	0.0119 (7)	0.0024 (7)
C13	0.0322 (8)	0.0246 (9)	0.0283 (8)	−0.0001 (7)	0.0087 (6)	−0.0028 (7)
C9	0.0331 (8)	0.0227 (9)	0.0405 (9)	−0.0009 (7)	0.0084 (7)	−0.0042 (8)
C1	0.0316 (8)	0.0296 (9)	0.0429 (9)	0.0043 (7)	0.0140 (7)	0.0082 (7)
C15	0.0386 (9)	0.0381 (11)	0.0324 (9)	−0.0081 (8)	0.0060 (7)	−0.0052 (8)
C14	0.0483 (10)	0.0241 (9)	0.0294 (8)	0.0024 (8)	0.0106 (8)	−0.0047 (7)
C12	0.0406 (9)	0.0316 (10)	0.0303 (9)	0.0005 (8)	0.0067 (7)	0.0002 (7)
C2	0.0408 (9)	0.0341 (10)	0.0343 (9)	−0.0061 (8)	0.0142 (7)	−0.0039 (8)
C11	0.0387 (9)	0.0359 (11)	0.0389 (10)	0.0030 (8)	0.0078 (8)	0.0078 (8)
C17	0.0406 (9)	0.0398 (12)	0.0371 (10)	0.0041 (8)	0.0101 (8)	0.0081 (8)
C10	0.0382 (9)	0.0258 (9)	0.0496 (11)	0.0028 (7)	0.0107 (8)	0.0056 (8)
C20	0.0468 (10)	0.0232 (9)	0.0319 (9)	0.0032 (8)	0.0094 (8)	−0.0031 (7)
C8	0.0363 (9)	0.0411 (11)	0.0452 (10)	−0.0092 (8)	0.0152 (8)	−0.0088 (9)
C16	0.0413 (10)	0.0502 (13)	0.0325 (9)	−0.0030 (9)	0.0045 (8)	0.0032 (9)
C3	0.0440 (10)	0.0578 (13)	0.0433 (10)	0.0035 (10)	0.0212 (9)	−0.0149 (10)
C6	0.0345 (10)	0.0682 (15)	0.0504 (11)	−0.0052 (10)	0.0209 (9)	0.0054 (10)
C23	0.0737 (16)	0.0656 (17)	0.0662 (15)	0.0210 (13)	0.0439 (13)	0.0185 (13)
N7	0.0821 (16)	0.0956 (19)	0.0846 (16)	0.0211 (15)	0.0472 (13)	0.0034 (14)
C4	0.0561 (13)	0.0852 (18)	0.0519 (12)	0.0110 (12)	0.0327 (11)	−0.0110 (12)
C22	0.0932 (19)	0.0609 (16)	0.0495 (13)	0.0026 (14)	0.0300 (13)	−0.0020 (11)
C5	0.0445 (12)	0.099 (2)	0.0590 (13)	0.0022 (12)	0.0337 (11)	−0.0012 (13)
C24	0.0646 (15)	0.0677 (18)	0.0779 (17)	−0.0050 (13)	0.0245 (13)	0.0160 (14)
C21	0.0597 (15)	0.089 (2)	0.0647 (15)	−0.0096 (14)	0.0236 (12)	0.0054 (15)
C25	0.104 (2)	0.0582 (17)	0.0765 (17)	0.0070 (16)	0.0393 (17)	−0.0109 (14)

Geometric parameters (Å, º)

Fe1—N5	2.1825 (13)	C14—H13	1.1010
Fe1—N6	2.1812 (14)	C12—H12	1.0930
Fe1—N4	2.2453 (13)	C12—C11	1.389 (2)
Fe1—N3	2.1969 (13)	C11—H11	1.0930
Fe1—N1	2.1220 (15)	C11—C10	1.384 (3)
Fe1—N2	2.0476 (16)	C17—H17	1.0930
S2—C2	1.609 (2)	C17—C16	1.385 (3)
S1—C1	1.617 (2)	C10—H10	1.0930
N5—C13	1.336 (2)	C20—H19	1.1010
N5—C9	1.342 (2)	C20—H20	1.1010
N6—C19	1.339 (2)	C8—H8	1.1010
N6—C15	1.338 (2)	C8—H7	1.1010
N4—C14	1.474 (2)	C16—H16	1.0930
N4—C20	1.477 (2)	C3—H3	1.0930
N4—C8	1.480 (2)	C3—C4	1.380 (3)
N3—C7	1.334 (2)	C6—H6	1.0930
N3—C3	1.339 (2)	C6—C5	1.383 (3)
N1—C1	1.159 (2)	C23—H23	1.0930
N2—C2	1.166 (2)	C23—C22	1.363 (3)
C19—C18	1.391 (2)	C23—C24	1.364 (4)
C19—C20	1.506 (2)	N7—C21	1.319 (3)
C18—H18	1.0930	N7—C25	1.324 (4)
C18—C17	1.386 (2)	C4—H4	1.0930
C7—C8	1.504 (2)	C4—C5	1.378 (3)
C7—C6	1.393 (2)	C22—H22	1.0930
C13—C14	1.510 (2)	C22—C21	1.369 (3)
C13—C12	1.390 (2)	C5—H5	1.0930
C9—H9	1.0930	C24—H24	1.0930
C9—C10	1.386 (2)	C24—C25	1.371 (4)
C15—H15	1.0930	C21—H21	1.0930
C15—C16	1.386 (3)	C25—H25	1.0930
C14—H14	1.1010
N6—Fe1—N5	151.93 (5)	H12—C12—C13	120.52 (10)
N4—Fe1—N5	76.00 (5)	C11—C12—C13	118.95 (17)
N4—Fe1—N6	75.93 (5)	C11—C12—H12	120.52 (11)
N3—Fe1—N5	89.09 (5)	N2—C2—S2	179.70 (17)
N3—Fe1—N6	84.70 (5)	H11—C11—C12	120.60 (11)
N3—Fe1—N4	77.93 (5)	C10—C11—C12	118.79 (17)
N1—Fe1—N5	92.00 (5)	C10—C11—H11	120.60 (11)
N1—Fe1—N6	89.35 (5)	H17—C17—C18	120.50 (11)
N1—Fe1—N4	91.96 (5)	C16—C17—C18	119.00 (17)
N1—Fe1—N3	169.26 (6)	C16—C17—H17	120.50 (11)
N2—Fe1—N5	100.68 (6)	C11—C10—C9	118.78 (17)
N2—Fe1—N6	107.02 (6)	H10—C10—C9	120.61 (11)
N2—Fe1—N4	171.06 (6)	H10—C10—C11	120.61 (11)
N2—Fe1—N3	93.82 (6)	C19—C20—N4	111.62 (13)
N2—Fe1—N1	96.47 (6)	H19—C20—N4	109.30 (9)
C13—N5—Fe1	115.05 (11)	H19—C20—C19	109.30 (9)
C9—N5—Fe1	126.30 (11)	H20—C20—N4	109.30 (9)
C9—N5—C13	118.64 (14)	H20—C20—C19	109.30 (9)
C19—N6—Fe1	115.72 (10)	H20—C20—H19	108.0
C15—N6—Fe1	125.49 (12)	C7—C8—N4	115.31 (14)
C15—N6—C19	118.77 (15)	H8—C8—N4	108.45 (9)
C14—N4—Fe1	105.35 (10)	H8—C8—C7	108.45 (10)
C20—N4—Fe1	106.08 (9)	H7—C8—N4	108.45 (9)
C20—N4—C14	110.94 (12)	H7—C8—C7	108.45 (10)
C8—N4—Fe1	110.99 (10)	H7—C8—H8	107.5
C8—N4—C14	110.93 (13)	C17—C16—C15	118.66 (16)
C8—N4—C20	112.23 (14)	H16—C16—C15	120.67 (11)
C7—N3—Fe1	116.13 (11)	H16—C16—C17	120.67 (11)
C3—N3—Fe1	125.11 (13)	H3—C3—N3	118.53 (11)
C3—N3—C7	118.51 (15)	C4—C3—N3	122.9 (2)
C1—N1—Fe1	171.82 (14)	C4—C3—H3	118.53 (14)
C2—N2—Fe1	171.58 (15)	H6—C6—C7	120.53 (12)
C18—C19—N6	122.12 (15)	C5—C6—C7	118.9 (2)
C20—C19—N6	116.04 (14)	C5—C6—H6	120.53 (13)
C20—C19—C18	121.78 (15)	C22—C23—H23	120.78 (15)
H18—C18—C19	120.58 (10)	C24—C23—H23	120.78 (15)
C17—C18—C19	118.84 (17)	C24—C23—C22	118.4 (2)
C17—C18—H18	120.58 (11)	C25—N7—C21	116.8 (2)
C8—C7—N3	118.65 (14)	H4—C4—C3	120.70 (14)
C6—C7—N3	121.99 (17)	C5—C4—C3	118.6 (2)
C6—C7—C8	119.32 (17)	C5—C4—H4	120.70 (12)
C14—C13—N5	116.27 (14)	H22—C22—C23	120.38 (15)
C12—C13—N5	122.22 (16)	C21—C22—C23	119.2 (2)
C12—C13—C14	121.47 (15)	C21—C22—H22	120.38 (17)
H9—C9—N5	118.70 (9)	C4—C5—C6	119.03 (19)
C10—C9—N5	122.60 (16)	H5—C5—C6	120.49 (13)
C10—C9—H9	118.70 (11)	H5—C5—C4	120.49 (12)
N1—C1—S1	179.01 (16)	H24—C24—C23	120.74 (15)
H15—C15—N6	118.71 (10)	C25—C24—C23	118.5 (3)
C16—C15—N6	122.58 (17)	C25—C24—H24	120.74 (18)
C16—C15—H15	118.71 (11)	C22—C21—N7	123.3 (2)
C13—C14—N4	110.99 (13)	H21—C21—N7	118.37 (16)
H14—C14—N4	109.44 (9)	H21—C21—C22	118.37 (17)
H14—C14—C13	109.44 (9)	C24—C25—N7	123.7 (3)
H13—C14—N4	109.44 (9)	H25—C25—N7	118.15 (16)
H13—C14—C13	109.44 (9)	H25—C25—C24	118.15 (18)
H13—C14—H14	108.0
Fe1—N5—C13—C14	−1.46 (12)	C19—C20—N4—C8	−80.51 (15)
Fe1—N5—C13—C12	−179.29 (11)	C18—C19—N6—C15	−0.29 (19)
Fe1—N5—C9—C10	178.48 (13)	C18—C17—C16—C15	−0.5 (2)
Fe1—N6—C19—C18	178.43 (11)	C7—N3—C3—C4	−0.2 (2)
Fe1—N6—C19—C20	1.06 (12)	C7—C8—N4—C14	−126.05 (16)
Fe1—N6—C15—C16	−177.21 (14)	C7—C8—N4—C20	109.22 (16)
Fe1—N4—C14—C13	−42.97 (10)	C7—C6—C5—C4	0.5 (2)
Fe1—N4—C20—C19	40.86 (10)	C13—N5—C9—C10	−0.96 (17)
Fe1—N4—C8—C7	−9.28 (11)	C13—C14—N4—C20	−157.34 (14)
Fe1—N3—C7—C8	−7.98 (14)	C13—C14—N4—C8	77.21 (16)
Fe1—N3—C7—C6	174.37 (13)	C13—C12—C11—C10	−0.87 (19)
Fe1—N3—C3—C4	−174.20 (17)	C9—N5—C13—C14	178.04 (15)
N5—C13—C14—N4	31.56 (15)	C9—N5—C13—C12	0.21 (17)
N5—C13—C12—C11	0.70 (18)	C9—C10—C11—C12	0.2 (2)
N5—C9—C10—C11	0.77 (19)	C15—N6—C19—C20	−177.66 (15)
N6—C19—C18—C17	−1.15 (18)	C14—C13—C12—C11	−177.02 (17)
N6—C19—C20—N4	−29.66 (15)	C17—C18—C19—C20	176.06 (15)
N6—C15—C16—C17	−1.0 (2)	C8—C7—N3—C3	177.46 (17)
N4—C14—C13—C12	−150.59 (13)	C8—C7—C6—C5	−177.60 (19)
N4—C20—C19—C18	152.96 (13)	C3—N3—C7—C6	−0.2 (2)
N4—C8—C7—N3	11.83 (19)	C3—C4—C5—C6	−0.8 (3)
N4—C8—C7—C6	−170.45 (16)	C23—C22—C21—N7	−0.3 (3)
N3—C7—C6—C5	0.0 (2)	C23—C24—C25—N7	−0.8 (3)
N3—C3—C4—C5	0.7 (2)	C22—C23—C24—C25	0.3 (3)
C19—N6—C15—C16	1.37 (17)	C22—C21—N7—C25	−0.2 (3)
C19—C18—C17—C16	1.53 (19)	C24—C23—C22—C21	0.2 (3)
C19—C20—N4—C14	154.77 (14)	C24—C25—N7—C21	0.8 (3)

Bis(thiocyanato-κN)[tris(pyridin-2-ylmethyl)amine-κ⁴N,N',N'',N''']iron(II) pyridine monosolvate (py_235K)

Crystal data

[Fe(NCS)2(C18H18N4)]·C5H5N	F(000) = 1123.013
Mr = 541.49	Dx = 1.384 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
a = 15.0842 (7) Å	Cell parameters from 16386 reflections
b = 11.9641 (4) Å	θ = 2.1–26.9°
c = 15.3418 (7) Å	µ = 0.77 mm^−1
β = 110.131 (5)°	T = 235 K
V = 2599.6 (2) Å^3	Block, yellow
Z = 4	0.21 × 0.08 × 0.06 mm

Data collection

Rigaku XtaLAB Synergy-R diffractometer with a HyPix-Arc 100 detector	5300 independent reflections
Radiation source: micro-focus sealed X-ray tube, Mova (Mo) X-ray Source	4157 reflections with I ≥ 2σ(I)
Mirror monochromator	Rint = 0.044
Detector resolution: 10.0000 pixels mm^-1	θmax = 26.4°, θmin = 2.2°
ω scans	h = −18→18
Absorption correction: gaussian (CrysAlis PRO; Rigaku OD, 2025)	k = −14→14
Tmin = 0.809, Tmax = 1.000	l = −19→19
56527 measured reflections

Refinement

Refinement on F^2	25 constraints
Least-squares matrix: full	Primary atom site location: dual
R[F^2 > 2σ(F^2)] = 0.027	H atoms treated by a mixture of independent and constrained refinement
wR(F^2) = 0.063	w = 1/[σ^2(Fo^2) + (0.0301P)^2 + 0.4614P] where P = (Fo^2 + 2Fc^2)/3
S = 1.05	(Δ/σ)max = 0.0004
5300 reflections	Δρmax = 0.38 e Å^−3
354 parameters	Δρmin = −0.30 e Å^−3
0 restraints

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Fe1	0.303705 (15)	0.660572 (18)	0.661506 (14)	0.02956 (7)
S2	0.19293 (8)	0.99058 (9)	0.47672 (7)	0.05597 (14)
S1	0.04375 (8)	0.63213 (10)	0.78148 (9)	0.06938 (18)
N6	0.25561 (8)	0.51496 (11)	0.57102 (8)	0.0322 (3)
N5	0.39330 (8)	0.73823 (10)	0.79114 (8)	0.0315 (3)
N4	0.38898 (9)	0.51771 (10)	0.74436 (8)	0.0308 (3)
N3	0.42603 (9)	0.65654 (12)	0.61390 (9)	0.0368 (3)
N1	0.19326 (10)	0.63321 (12)	0.71525 (10)	0.0427 (3)
N2	0.24561 (10)	0.79922 (13)	0.58421 (10)	0.0488 (4)
C19	0.27700 (10)	0.41519 (13)	0.61266 (10)	0.0318 (3)
C18	0.24902 (11)	0.31522 (14)	0.56442 (11)	0.0396 (4)
H18	0.26840 (11)	0.23496 (14)	0.59993 (11)	0.070 (6)*
C13	0.43134 (10)	0.66704 (13)	0.86149 (10)	0.0323 (3)
C9	0.41215 (11)	0.84774 (13)	0.80532 (11)	0.0362 (3)
H9	0.38203 (11)	0.90546 (13)	0.74742 (11)	0.054 (5)*
C7	0.48908 (10)	0.57568 (14)	0.64979 (10)	0.0362 (4)
C15	0.20626 (11)	0.51804 (15)	0.48004 (11)	0.0408 (4)
H15	0.19005 (11)	0.59938 (15)	0.44577 (11)	0.069 (6)*
C2	0.22340 (12)	0.87954 (14)	0.53920 (11)	0.0390 (4)
C14	0.40503 (12)	0.54582 (13)	0.84206 (10)	0.0380 (4)
H14	0.34048 (12)	0.52834 (13)	0.85782 (10)	0.056 (5)*
H13	0.46205 (12)	0.49300 (13)	0.88748 (10)	0.055 (5)*
C20	0.32920 (12)	0.41714 (13)	0.71586 (10)	0.0382 (4)
H19	0.37377 (12)	0.34202 (13)	0.73603 (10)	0.071 (6)*
H20	0.27792 (12)	0.41525 (13)	0.75243 (10)	0.061 (5)*
C11	0.50708 (12)	0.81699 (14)	0.96319 (12)	0.0431 (4)
H11	0.55133 (12)	0.84786 (14)	1.03134 (12)	0.072 (6)*
C1	0.13075 (11)	0.63162 (13)	0.74272 (11)	0.0381 (4)
C12	0.48910 (11)	0.70367 (14)	0.94855 (11)	0.0394 (4)
H12	0.51993 (11)	0.64385 (14)	1.00469 (11)	0.065 (6)*
C10	0.46821 (11)	0.89062 (14)	0.89033 (12)	0.0419 (4)
H10	0.48145 (11)	0.98040 (14)	0.89966 (12)	0.064 (6)*
C17	0.19622 (12)	0.31943 (16)	0.47069 (12)	0.0445 (4)
H17	0.17175 (12)	0.24248 (16)	0.43136 (12)	0.072 (6)*
C8	0.47977 (12)	0.50592 (16)	0.72760 (12)	0.0447 (4)
H8	0.53763 (12)	0.52807 (16)	0.79189 (12)	0.088 (7)*
H7	0.48890 (12)	0.41750 (16)	0.71269 (12)	0.083 (7)*
C16	0.17483 (12)	0.42264 (16)	0.42740 (12)	0.0472 (4)
H16	0.13402 (12)	0.42854 (16)	0.35330 (12)	0.072 (6)*
C3	0.43654 (13)	0.72133 (18)	0.54715 (12)	0.0513 (5)
H3	0.38457 (13)	0.78709 (18)	0.51757 (12)	0.068 (6)*
C6	0.56488 (13)	0.55732 (19)	0.61937 (13)	0.0549 (5)
H6	0.61558 (13)	0.49051 (19)	0.64962 (13)	0.095 (8)*
C23	0.65080 (18)	0.7738 (2)	0.78953 (16)	0.0705 (6)
H23	0.59831 (18)	0.7452 (2)	0.81900 (16)	0.0846 (8)*
C4	0.51023 (15)	0.7088 (2)	0.51393 (14)	0.0679 (6)
H4	0.51701 (15)	0.7642 (2)	0.45994 (14)	0.097 (8)*
N7	0.78328 (19)	0.8450 (2)	0.71526 (17)	0.0950 (7)
C22	0.7357 (2)	0.7219 (2)	0.81096 (15)	0.0756 (7)
H22	0.7527 (2)	0.6505 (2)	0.85830 (15)	0.0907 (8)*
C5	0.57494 (15)	0.6250 (2)	0.55030 (15)	0.0717 (7)
H5	0.63355 (15)	0.6120 (2)	0.52489 (15)	0.112 (9)*
C24	0.63285 (18)	0.8625 (2)	0.73016 (18)	0.0794 (7)
H24	0.56570 (18)	0.9073 (2)	0.71146 (18)	0.0953 (8)*
C21	0.79969 (18)	0.7596 (3)	0.77297 (17)	0.0803 (7)
H21	0.86778 (18)	0.7171 (3)	0.79127 (17)	0.0964 (9)*
C25	0.7002 (2)	0.8944 (2)	0.69462 (18)	0.0879 (8)
H25	0.6846 (2)	0.9648 (2)	0.64628 (18)	0.1055 (9)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Fe1	0.03039 (11)	0.02603 (12)	0.03262 (12)	0.00045 (9)	0.01130 (8)	0.00351 (9)
S2	0.0802 (4)	0.0404 (3)	0.0514 (3)	0.0121 (2)	0.0280 (3)	0.0156 (2)
S1	0.0494 (3)	0.0791 (4)	0.0942 (4)	−0.0241 (3)	0.0434 (3)	−0.0422 (3)
N6	0.0346 (7)	0.0277 (7)	0.0336 (7)	0.0031 (5)	0.0108 (5)	0.0015 (5)
N5	0.0325 (6)	0.0258 (7)	0.0343 (7)	−0.0015 (5)	0.0092 (5)	0.0026 (5)
N4	0.0364 (7)	0.0242 (7)	0.0307 (6)	0.0007 (5)	0.0103 (5)	0.0048 (5)
N3	0.0332 (7)	0.0432 (8)	0.0374 (7)	−0.0006 (6)	0.0168 (6)	0.0067 (6)
N1	0.0426 (8)	0.0386 (8)	0.0544 (9)	−0.0055 (6)	0.0263 (7)	−0.0068 (6)
N2	0.0518 (9)	0.0396 (9)	0.0518 (9)	0.0100 (7)	0.0139 (7)	0.0146 (7)
C19	0.0340 (8)	0.0273 (8)	0.0335 (8)	−0.0004 (6)	0.0110 (6)	0.0002 (6)
C18	0.0444 (9)	0.0322 (9)	0.0412 (9)	−0.0036 (7)	0.0134 (7)	−0.0038 (7)
C13	0.0361 (8)	0.0280 (8)	0.0305 (7)	−0.0007 (7)	0.0086 (6)	0.0032 (7)
C9	0.0351 (8)	0.0250 (8)	0.0455 (9)	0.0002 (7)	0.0100 (7)	0.0020 (7)
C7	0.0275 (8)	0.0442 (10)	0.0377 (8)	−0.0007 (7)	0.0121 (6)	−0.0029 (7)
C15	0.0407 (9)	0.0414 (10)	0.0345 (8)	0.0075 (7)	0.0056 (7)	0.0035 (7)
C2	0.0459 (9)	0.0347 (9)	0.0377 (8)	0.0070 (7)	0.0161 (7)	0.0060 (7)
C14	0.0523 (10)	0.0269 (8)	0.0319 (8)	−0.0020 (7)	0.0107 (7)	0.0053 (6)
C20	0.0509 (10)	0.0250 (8)	0.0354 (8)	−0.0043 (7)	0.0106 (7)	0.0041 (7)
C11	0.0448 (9)	0.0375 (10)	0.0411 (9)	−0.0025 (7)	0.0072 (8)	−0.0075 (8)
C1	0.0347 (9)	0.0338 (9)	0.0472 (9)	−0.0044 (7)	0.0159 (7)	−0.0113 (7)
C12	0.0455 (9)	0.0350 (9)	0.0327 (8)	−0.0004 (7)	0.0069 (7)	0.0004 (7)
C10	0.0415 (9)	0.0281 (9)	0.0521 (10)	−0.0038 (7)	0.0109 (8)	−0.0062 (8)
C17	0.0452 (9)	0.0434 (11)	0.0419 (9)	−0.0053 (8)	0.0111 (8)	−0.0093 (8)
C8	0.0387 (9)	0.0455 (11)	0.0503 (10)	0.0112 (8)	0.0156 (8)	0.0099 (8)
C16	0.0454 (10)	0.0532 (12)	0.0351 (9)	0.0027 (8)	0.0038 (7)	−0.0044 (8)
C3	0.0496 (10)	0.0632 (13)	0.0469 (10)	−0.0036 (9)	0.0242 (8)	0.0169 (9)
C6	0.0379 (10)	0.0767 (15)	0.0558 (11)	0.0048 (10)	0.0232 (8)	−0.0063 (10)
C23	0.0814 (16)	0.0719 (16)	0.0748 (15)	−0.0250 (13)	0.0480 (13)	−0.0224 (13)
C4	0.0624 (13)	0.0961 (18)	0.0581 (12)	−0.0129 (13)	0.0372 (11)	0.0129 (12)
N7	0.0969 (18)	0.109 (2)	0.0958 (16)	−0.0247 (15)	0.0543 (14)	−0.0036 (15)
C22	0.106 (2)	0.0683 (16)	0.0556 (13)	−0.0034 (15)	0.0322 (13)	0.0031 (11)
C5	0.0501 (12)	0.114 (2)	0.0655 (13)	−0.0018 (13)	0.0391 (11)	0.0015 (13)
C24	0.0750 (16)	0.0741 (18)	0.0874 (17)	0.0070 (13)	0.0258 (14)	−0.0199 (14)
C21	0.0653 (15)	0.102 (2)	0.0751 (15)	0.0097 (14)	0.0256 (13)	−0.0082 (15)
C25	0.119 (2)	0.0649 (17)	0.0858 (18)	−0.0083 (17)	0.0432 (18)	0.0127 (14)

Geometric parameters (Å, º)

Fe1—N6	2.1897 (13)	C14—H13	1.1010
Fe1—N5	2.1897 (12)	C20—H19	1.1010
Fe1—N4	2.2508 (12)	C20—H20	1.1010
Fe1—N3	2.2064 (12)	C11—H11	1.0930
Fe1—N1	2.1232 (14)	C11—C12	1.386 (2)
Fe1—N2	2.0520 (15)	C11—C10	1.385 (2)
S2—C2	1.6098 (19)	C12—H12	1.0930
S1—C1	1.6164 (19)	C10—H10	1.0930
N6—C19	1.3399 (19)	C17—H17	1.0930
N6—C15	1.3375 (19)	C17—C16	1.387 (2)
N5—C13	1.3392 (18)	C8—H8	1.1010
N5—C9	1.3425 (19)	C8—H7	1.1010
N4—C14	1.4726 (19)	C16—H16	1.0930
N4—C20	1.4768 (19)	C3—H3	1.0930
N4—C8	1.485 (2)	C3—C4	1.381 (3)
N3—C7	1.335 (2)	C6—H6	1.0930
N3—C3	1.337 (2)	C6—C5	1.383 (3)
N1—C1	1.158 (2)	C23—H23	1.0930
N2—C2	1.163 (2)	C23—C22	1.358 (3)
C19—C18	1.393 (2)	C23—C24	1.364 (3)
C19—C20	1.506 (2)	C4—H4	1.0930
C18—H18	1.0930	C4—C5	1.377 (3)
C18—C17	1.384 (2)	N7—C21	1.318 (3)
C13—C14	1.506 (2)	N7—C25	1.322 (4)
C13—C12	1.391 (2)	C22—H22	1.0930
C9—H9	1.0930	C22—C21	1.365 (3)
C9—C10	1.386 (2)	C5—H5	1.0930
C7—C8	1.502 (2)	C24—H24	1.0930
C7—C6	1.393 (2)	C24—C25	1.362 (4)
C15—H15	1.0930	C21—H21	1.0930
C15—C16	1.384 (2)	C25—H25	1.0930
C14—H14	1.1010
N5—Fe1—N6	151.59 (5)	C19—C20—N4	111.64 (12)
N4—Fe1—N6	75.77 (4)	H19—C20—N4	109.29 (8)
N4—Fe1—N5	75.83 (4)	H19—C20—C19	109.29 (9)
N3—Fe1—N6	84.55 (5)	H20—C20—N4	109.29 (8)
N3—Fe1—N5	89.13 (5)	H20—C20—C19	109.29 (8)
N3—Fe1—N4	77.87 (5)	H20—C20—H19	108.0
N1—Fe1—N6	89.46 (5)	C12—C11—H11	120.44 (10)
N1—Fe1—N5	91.96 (5)	C10—C11—H11	120.44 (10)
N1—Fe1—N4	92.06 (5)	C10—C11—C12	119.11 (15)
N1—Fe1—N3	169.28 (5)	N1—C1—S1	178.82 (15)
N2—Fe1—N6	107.12 (5)	C11—C12—C13	119.15 (15)
N2—Fe1—N5	100.91 (5)	H12—C12—C13	120.43 (10)
N2—Fe1—N4	170.98 (5)	H12—C12—C11	120.43 (10)
N2—Fe1—N3	93.78 (5)	C11—C10—C9	118.42 (15)
N2—Fe1—N1	96.49 (6)	H10—C10—C9	120.79 (10)
C19—N6—Fe1	115.70 (9)	H10—C10—C11	120.79 (10)
C15—N6—Fe1	125.71 (11)	H17—C17—C18	120.46 (11)
C15—N6—C19	118.57 (14)	C16—C17—C18	119.07 (16)
C13—N5—Fe1	114.93 (10)	C16—C17—H17	120.46 (10)
C9—N5—Fe1	126.25 (10)	C7—C8—N4	115.40 (13)
C9—N5—C13	118.82 (13)	H8—C8—N4	108.43 (8)
C14—N4—Fe1	105.26 (9)	H8—C8—C7	108.43 (9)
C20—N4—Fe1	106.23 (9)	H7—C8—N4	108.43 (9)
C20—N4—C14	110.92 (11)	H7—C8—C7	108.43 (9)
C8—N4—Fe1	110.88 (9)	H7—C8—H8	107.5
C8—N4—C14	111.08 (12)	C17—C16—C15	118.58 (15)
C8—N4—C20	112.15 (13)	H16—C16—C15	120.71 (10)
C7—N3—Fe1	115.94 (10)	H16—C16—C17	120.71 (10)
C3—N3—Fe1	125.04 (12)	H3—C3—N3	118.58 (10)
C3—N3—C7	118.73 (14)	C4—C3—N3	122.85 (19)
C1—N1—Fe1	171.90 (13)	C4—C3—H3	118.58 (13)
C2—N2—Fe1	171.60 (14)	H6—C6—C7	120.54 (11)
C18—C19—N6	122.16 (14)	C5—C6—C7	118.92 (19)
C20—C19—N6	116.12 (13)	C5—C6—H6	120.54 (13)
C20—C19—C18	121.65 (14)	C22—C23—H23	120.95 (15)
H18—C18—C19	120.62 (9)	C24—C23—H23	120.95 (16)
C17—C18—C19	118.77 (16)	C24—C23—C22	118.1 (2)
C17—C18—H18	120.62 (11)	H4—C4—C3	120.72 (13)
C14—C13—N5	116.25 (13)	C5—C4—C3	118.56 (19)
C12—C13—N5	121.78 (14)	C5—C4—H4	120.72 (11)
C12—C13—C14	121.94 (14)	C25—N7—C21	116.8 (2)
H9—C9—N5	118.64 (9)	H22—C22—C23	120.24 (15)
C10—C9—N5	122.71 (15)	C21—C22—C23	119.5 (2)
C10—C9—H9	118.64 (10)	C21—C22—H22	120.24 (17)
C8—C7—N3	118.82 (13)	C4—C5—C6	119.18 (18)
C6—C7—N3	121.76 (16)	H5—C5—C6	120.41 (13)
C6—C7—C8	119.37 (16)	H5—C5—C4	120.41 (11)
H15—C15—N6	118.59 (10)	H24—C24—C23	120.62 (16)
C16—C15—N6	122.82 (16)	C25—C24—C23	118.8 (2)
C16—C15—H15	118.59 (10)	C25—C24—H24	120.62 (18)
N2—C2—S2	179.80 (16)	C22—C21—N7	123.1 (2)
C13—C14—N4	111.18 (12)	H21—C21—N7	118.45 (16)
H14—C14—N4	109.40 (8)	H21—C21—C22	118.45 (17)
H14—C14—C13	109.40 (9)	C24—C25—N7	123.7 (3)
H13—C14—N4	109.40 (8)	H25—C25—N7	118.13 (17)
H13—C14—C13	109.40 (8)	H25—C25—C24	118.13 (18)
H13—C14—H14	108.0
Fe1—N6—C19—C18	178.39 (10)	C19—C20—N4—C8	−80.45 (14)
Fe1—N6—C19—C20	1.21 (11)	C18—C19—N6—C15	−0.42 (18)
Fe1—N6—C15—C16	−177.43 (13)	C18—C17—C16—C15	−0.76 (19)
Fe1—N5—C13—C14	−1.61 (11)	C13—N5—C9—C10	−1.09 (16)
Fe1—N5—C13—C12	−179.33 (10)	C13—C14—N4—C20	−157.85 (13)
Fe1—N5—C9—C10	178.61 (12)	C13—C14—N4—C8	76.70 (15)
Fe1—N4—C14—C13	−43.36 (9)	C13—C12—C11—C10	−0.99 (18)
Fe1—N4—C20—C19	40.83 (9)	C9—N5—C13—C14	178.12 (14)
Fe1—N4—C8—C7	−9.72 (10)	C9—N5—C13—C12	0.40 (16)
Fe1—N3—C7—C8	−8.44 (13)	C9—C10—C11—C12	0.35 (18)
Fe1—N3—C7—C6	174.00 (12)	C7—N3—C3—C4	−0.40 (19)
Fe1—N3—C3—C4	−173.94 (16)	C7—C8—N4—C14	−126.39 (15)
N6—C19—C18—C17	−0.96 (17)	C7—C8—N4—C20	108.85 (15)
N6—C19—C20—N4	−29.71 (14)	C7—C6—C5—C4	0.3 (2)
N6—C15—C16—C17	−0.65 (19)	C15—N6—C19—C20	−177.59 (14)
N5—C13—C14—N4	31.96 (14)	C14—C13—C12—C11	−176.96 (16)
N5—C13—C12—C11	0.63 (17)	C20—C19—C18—C17	176.06 (15)
N5—C9—C10—C11	0.72 (18)	C8—C7—N3—C3	177.43 (16)
N4—C14—C13—C12	−150.33 (13)	C8—C7—C6—C5	−177.40 (18)
N4—C20—C19—C18	153.10 (13)	C3—N3—C7—C6	−0.12 (19)
N4—C8—C7—N3	12.47 (18)	C3—C4—C5—C6	−0.8 (2)
N4—C8—C7—C6	−169.92 (15)	C23—C22—C21—N7	−0.2 (3)
N3—C7—C6—C5	0.1 (2)	C23—C24—C25—N7	−0.9 (3)
N3—C3—C4—C5	0.9 (2)	C22—C23—C24—C25	0.6 (3)
C19—N6—C15—C16	1.24 (16)	C22—C21—N7—C25	−0.1 (3)
C19—C18—C17—C16	1.53 (18)	C24—C23—C22—C21	−0.0 (3)
C19—C20—N4—C14	154.70 (13)	C24—C25—N7—C21	0.7 (3)

Bis(thiocyanato-κN)[tris(pyridin-2-ylmethyl)amine-κ⁴N,N',N'',N''']iron(II) pyridine monosolvate (py_255)

Crystal data

[Fe(NCS)2(C18H18N4)]·C5H5N	F(000) = 1123.013
Mr = 541.49	Dx = 1.374 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
a = 15.1196 (10) Å	Cell parameters from 12325 reflections
b = 11.9834 (5) Å	θ = 2.1–26.4°
c = 15.3909 (10) Å	µ = 0.76 mm^−1
β = 110.127 (7)°	T = 255 K
V = 2618.3 (3) Å^3	Block, yellow
Z = 4	0.21 × 0.08 × 0.06 mm

Data collection

Rigaku XtaLAB Synergy-R diffractometer with a HyPix-Arc 100 detector	5349 independent reflections
Radiation source: micro-focus sealed X-ray tube, Mova (Mo) X-ray Source	4017 reflections with I ≥ 2σ(I)
Mirror monochromator	Rint = 0.045
Detector resolution: 10.0000 pixels mm^-1	θmax = 26.4°, θmin = 2.2°
ω scans	h = −18→18
Absorption correction: multi-scan (CrysAlis PRO; Rigaku OD, 2025)	k = −14→14
Tmin = 0.758, Tmax = 1.000	l = −19→19
38477 measured reflections

Refinement

Refinement on F^2	25 constraints
Least-squares matrix: full	Primary atom site location: dual
R[F^2 > 2σ(F^2)] = 0.039	H atoms treated by a mixture of independent and constrained refinement
wR(F^2) = 0.095	w = 1/[σ^2(Fo^2) + (0.0419P)^2 + 0.8343P] where P = (Fo^2 + 2Fc^2)/3
S = 1.08	(Δ/σ)max = 0.001
5349 reflections	Δρmax = 0.52 e Å^−3
354 parameters	Δρmin = −0.35 e Å^−3
0 restraints

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Fe1	0.69649 (2)	0.66196 (3)	0.33850 (2)	0.03374 (10)
S2	0.80799 (13)	0.99110 (14)	0.52297 (11)	0.0635 (2)
S1	0.95764 (12)	0.63441 (16)	0.22158 (14)	0.0798 (3)
N4	0.61138 (13)	0.51911 (14)	0.25577 (12)	0.0353 (4)
N6	0.74431 (13)	0.51610 (15)	0.42887 (12)	0.0375 (4)
N5	0.60705 (12)	0.73914 (15)	0.20856 (12)	0.0359 (4)
N3	0.57435 (13)	0.65725 (17)	0.38603 (13)	0.0418 (5)
N1	0.80709 (15)	0.63463 (17)	0.28500 (15)	0.0476 (5)
N2	0.75405 (16)	0.80023 (19)	0.41554 (16)	0.0553 (6)
C19	0.72268 (15)	0.41648 (18)	0.38714 (15)	0.0367 (5)
C18	0.75011 (17)	0.3164 (2)	0.43513 (17)	0.0452 (6)
H18	0.73081 (17)	0.2371 (2)	0.39996 (17)	0.060 (7)*
C7	0.51148 (16)	0.5764 (2)	0.35015 (16)	0.0413 (5)
C1	0.87007 (17)	0.63340 (19)	0.25849 (17)	0.0432 (6)
C11	0.49346 (18)	0.8174 (2)	0.03683 (18)	0.0497 (6)
H11	0.44978 (18)	0.8476 (2)	−0.03061 (18)	0.076 (9)*
C12	0.51184 (18)	0.7041 (2)	0.05205 (17)	0.0457 (6)
H12	0.48162 (18)	0.6446 (2)	−0.00324 (17)	0.072 (9)*
C13	0.56927 (16)	0.66778 (19)	0.13876 (15)	0.0374 (5)
C2	0.77706 (18)	0.8803 (2)	0.46087 (16)	0.0434 (6)
C20	0.67089 (18)	0.41873 (19)	0.28452 (16)	0.0446 (6)
H19	0.62675 (18)	0.34449 (19)	0.26449 (16)	0.083 (10)*
H20	0.72173 (18)	0.41671 (19)	0.24858 (16)	0.072 (9)*
C10	0.53197 (17)	0.8910 (2)	0.10936 (18)	0.0487 (6)
H10	0.51874 (17)	0.9797 (2)	0.09995 (18)	0.077 (9)*
C14	0.59554 (19)	0.54692 (19)	0.15847 (15)	0.0441 (6)
H14	0.65942 (19)	0.52955 (19)	0.14307 (15)	0.056 (7)*
H13	0.53925 (19)	0.49455 (19)	0.11364 (15)	0.072 (8)*
C9	0.58780 (16)	0.84860 (19)	0.19422 (17)	0.0421 (5)
H9	0.61714 (16)	0.90590 (19)	0.25135 (17)	0.057 (7)*
C17	0.80265 (18)	0.3205 (2)	0.52889 (18)	0.0504 (6)
H17	0.82643 (18)	0.2444 (2)	0.56791 (18)	0.082 (9)*
C15	0.79309 (17)	0.5191 (2)	0.51962 (16)	0.0473 (6)
H15	0.80895 (17)	0.5994 (2)	0.55380 (16)	0.065 (8)*
C8	0.52089 (18)	0.5078 (2)	0.27208 (18)	0.0497 (6)
H8	0.46403 (18)	0.5308 (2)	0.20866 (18)	0.095 (11)*
H7	0.51118 (18)	0.4202 (2)	0.28586 (18)	0.079 (9)*
C16	0.82407 (18)	0.4233 (2)	0.57154 (18)	0.0533 (7)
H16	0.86461 (18)	0.4290 (2)	0.64469 (18)	0.091 (10)*
C3	0.5637 (2)	0.7217 (3)	0.45282 (19)	0.0593 (7)
H3	0.6148 (2)	0.7869 (3)	0.48213 (19)	0.077 (9)*
C6	0.4365 (2)	0.5578 (3)	0.3803 (2)	0.0625 (8)
H6	0.3865 (2)	0.4919 (3)	0.3499 (2)	0.086 (10)*
C23	0.3487 (3)	0.7737 (3)	0.2104 (3)	0.0833 (11)
H23	0.4009 (3)	0.7453 (3)	0.1818 (3)	0.0999 (13)*
C4	0.4904 (2)	0.7084 (3)	0.4858 (2)	0.0789 (10)
H4	0.4835 (2)	0.7631 (3)	0.5391 (2)	0.114 (13)*
C22	0.2646 (3)	0.7217 (3)	0.1890 (2)	0.0865 (11)
H22	0.2481 (3)	0.6509 (3)	0.1424 (2)	0.1038 (13)*
N7	0.2171 (3)	0.8448 (4)	0.2840 (3)	0.1129 (13)
C5	0.4259 (2)	0.6240 (4)	0.4496 (2)	0.0832 (11)
H5	0.3683 (2)	0.6101 (4)	0.4750 (2)	0.109 (12)*
C24	0.3662 (3)	0.8627 (4)	0.2687 (3)	0.0929 (12)
H24	0.4323 (3)	0.9075 (4)	0.2864 (3)	0.1115 (14)*
C25	0.2999 (4)	0.8944 (3)	0.3042 (3)	0.1003 (13)
H25	0.3154 (4)	0.9641 (3)	0.3518 (3)	0.1203 (15)*
C21	0.2008 (3)	0.7593 (4)	0.2267 (3)	0.0914 (11)
H21	0.1336 (3)	0.7171 (4)	0.2088 (3)	0.1096 (14)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Fe1	0.03465 (17)	0.02927 (17)	0.03727 (18)	−0.00125 (14)	0.01235 (13)	−0.00411 (13)
S2	0.0921 (6)	0.0447 (4)	0.0584 (4)	−0.0145 (4)	0.0319 (4)	−0.0183 (3)
S1	0.0558 (5)	0.0905 (6)	0.1099 (7)	0.0279 (4)	0.0502 (5)	0.0499 (6)
N4	0.0432 (11)	0.0258 (9)	0.0351 (10)	0.0000 (8)	0.0112 (8)	−0.0043 (7)
N6	0.0385 (10)	0.0341 (11)	0.0388 (10)	−0.0033 (8)	0.0118 (8)	−0.0009 (8)
N5	0.0366 (10)	0.0293 (10)	0.0393 (10)	0.0017 (8)	0.0098 (8)	−0.0027 (8)
N3	0.0385 (11)	0.0489 (12)	0.0417 (10)	0.0002 (9)	0.0184 (8)	−0.0068 (9)
N1	0.0454 (13)	0.0431 (12)	0.0615 (13)	0.0057 (9)	0.0277 (11)	0.0058 (10)
N2	0.0600 (14)	0.0447 (13)	0.0575 (13)	−0.0125 (11)	0.0155 (11)	−0.0166 (11)
C19	0.0398 (12)	0.0297 (12)	0.0399 (12)	0.0002 (9)	0.0129 (10)	−0.0012 (9)
C18	0.0494 (14)	0.0357 (14)	0.0490 (14)	0.0035 (11)	0.0149 (11)	0.0039 (11)
C7	0.0336 (12)	0.0492 (14)	0.0415 (12)	−0.0010 (11)	0.0135 (10)	0.0043 (11)
C1	0.0376 (13)	0.0379 (13)	0.0551 (14)	0.0064 (10)	0.0174 (11)	0.0130 (11)
C11	0.0523 (15)	0.0432 (15)	0.0460 (14)	0.0037 (11)	0.0073 (12)	0.0096 (11)
C12	0.0526 (15)	0.0392 (13)	0.0400 (13)	0.0000 (11)	0.0092 (11)	−0.0001 (11)
C13	0.0419 (12)	0.0328 (12)	0.0348 (12)	0.0011 (10)	0.0098 (10)	−0.0035 (10)
C2	0.0540 (14)	0.0371 (13)	0.0405 (13)	−0.0080 (11)	0.0181 (11)	−0.0060 (11)
C20	0.0586 (16)	0.0295 (12)	0.0410 (13)	0.0038 (11)	0.0111 (12)	−0.0044 (10)
C10	0.0478 (14)	0.0347 (14)	0.0581 (16)	0.0038 (11)	0.0112 (12)	0.0049 (12)
C14	0.0615 (16)	0.0320 (12)	0.0367 (12)	0.0020 (11)	0.0141 (11)	−0.0060 (10)
C9	0.0432 (13)	0.0284 (12)	0.0515 (14)	−0.0012 (10)	0.0124 (11)	−0.0024 (11)
C17	0.0502 (15)	0.0499 (16)	0.0473 (15)	0.0052 (12)	0.0120 (12)	0.0110 (12)
C15	0.0487 (14)	0.0463 (15)	0.0413 (13)	−0.0083 (11)	0.0082 (11)	−0.0043 (11)
C8	0.0457 (14)	0.0490 (15)	0.0540 (15)	−0.0109 (12)	0.0167 (12)	−0.0096 (12)
C16	0.0505 (15)	0.0599 (18)	0.0405 (14)	−0.0018 (13)	0.0042 (11)	0.0041 (13)
C3	0.0581 (17)	0.072 (2)	0.0546 (16)	0.0059 (15)	0.0280 (13)	−0.0175 (14)
C6	0.0466 (16)	0.084 (2)	0.0629 (17)	−0.0066 (15)	0.0267 (13)	0.0060 (16)
C23	0.097 (3)	0.084 (3)	0.088 (2)	0.030 (2)	0.056 (2)	0.026 (2)
C4	0.075 (2)	0.112 (3)	0.064 (2)	0.016 (2)	0.0425 (17)	−0.0124 (19)
C22	0.120 (3)	0.083 (3)	0.061 (2)	0.006 (2)	0.036 (2)	−0.0037 (18)
N7	0.119 (3)	0.130 (3)	0.111 (3)	0.035 (3)	0.066 (3)	0.007 (3)
C5	0.058 (2)	0.133 (3)	0.074 (2)	0.002 (2)	0.0421 (17)	0.000 (2)
C24	0.091 (3)	0.086 (3)	0.101 (3)	−0.007 (2)	0.032 (2)	0.023 (2)
C25	0.138 (4)	0.071 (3)	0.101 (3)	0.010 (3)	0.052 (3)	−0.011 (2)
C21	0.072 (2)	0.118 (3)	0.084 (3)	−0.012 (2)	0.028 (2)	0.009 (2)

Geometric parameters (Å, º)

Fe1—N4	2.2538 (18)	C20—H20	1.0910
Fe1—N6	2.1955 (19)	C10—H10	1.0830
Fe1—N5	2.1961 (18)	C10—C9	1.385 (3)
Fe1—N3	2.2088 (19)	C14—H14	1.0910
Fe1—N1	2.128 (2)	C14—H13	1.0910
Fe1—N2	2.049 (2)	C9—H9	1.0830
S2—C2	1.609 (3)	C17—H17	1.0830
S1—C1	1.610 (3)	C17—C16	1.381 (4)
N4—C20	1.476 (3)	C15—H15	1.0830
N4—C14	1.471 (3)	C15—C16	1.385 (4)
N4—C8	1.480 (3)	C8—H8	1.0910
N6—C19	1.342 (3)	C8—H7	1.0910
N6—C15	1.337 (3)	C16—H16	1.0830
N5—C13	1.338 (3)	C3—H3	1.0830
N5—C9	1.345 (3)	C3—C4	1.377 (4)
N3—C7	1.336 (3)	C6—H6	1.0830
N3—C3	1.339 (3)	C6—C5	1.382 (5)
N1—C1	1.158 (3)	C23—H23	1.0830
N2—C2	1.166 (3)	C23—C22	1.351 (5)
C19—C18	1.394 (3)	C23—C24	1.360 (5)
C19—C20	1.502 (3)	C4—H4	1.0830
C18—H18	1.0830	C4—C5	1.382 (5)
C18—C17	1.388 (3)	C22—H22	1.0830
C7—C8	1.503 (3)	C22—C21	1.363 (5)
C7—C6	1.383 (3)	N7—C25	1.323 (6)
C11—H11	1.0830	N7—C21	1.318 (5)
C11—C12	1.390 (3)	C5—H5	1.0830
C11—C10	1.384 (4)	C24—H24	1.0830
C12—H12	1.0830	C24—C25	1.350 (6)
C12—C13	1.388 (3)	C25—H25	1.0830
C13—C14	1.505 (3)	C21—H21	1.0830
C20—H19	1.0910
N6—Fe1—N4	75.69 (7)	H20—C20—H19	107.9
N5—Fe1—N4	75.67 (6)	H10—C10—C11	120.72 (14)
N5—Fe1—N6	151.35 (7)	C9—C10—C11	118.6 (2)
N3—Fe1—N4	77.75 (7)	C9—C10—H10	120.72 (14)
N3—Fe1—N6	84.28 (7)	C13—C14—N4	111.25 (18)
N3—Fe1—N5	89.39 (7)	H14—C14—N4	109.38 (13)
N1—Fe1—N4	92.09 (7)	H14—C14—C13	109.38 (13)
N1—Fe1—N6	89.50 (7)	H13—C14—N4	109.38 (12)
N1—Fe1—N5	91.84 (7)	H13—C14—C13	109.38 (13)
N1—Fe1—N3	169.13 (8)	H13—C14—H14	108.0
N2—Fe1—N4	170.86 (8)	C10—C9—N5	122.6 (2)
N2—Fe1—N6	107.18 (8)	H9—C9—N5	118.68 (13)
N2—Fe1—N5	101.08 (8)	H9—C9—C10	118.68 (14)
N2—Fe1—N3	93.78 (8)	H17—C17—C18	120.57 (15)
N2—Fe1—N1	96.58 (9)	C16—C17—C18	118.9 (2)
C20—N4—Fe1	106.20 (13)	C16—C17—H17	120.57 (15)
C14—N4—Fe1	105.33 (13)	H15—C15—N6	118.79 (14)
C14—N4—C20	111.02 (17)	C16—C15—N6	122.4 (2)
C8—N4—Fe1	110.80 (13)	C16—C15—H15	118.79 (15)
C8—N4—C20	112.24 (19)	C7—C8—N4	115.67 (19)
C8—N4—C14	110.93 (19)	H8—C8—N4	108.36 (12)
C19—N6—Fe1	115.61 (14)	H8—C8—C7	108.36 (13)
C15—N6—Fe1	125.70 (16)	H7—C8—N4	108.36 (12)
C15—N6—C19	118.7 (2)	H7—C8—C7	108.36 (14)
C13—N5—Fe1	114.90 (14)	H7—C8—H8	107.4
C9—N5—Fe1	126.21 (15)	C15—C16—C17	119.2 (2)
C9—N5—C13	118.89 (19)	H16—C16—C17	120.41 (15)
C7—N3—Fe1	116.02 (15)	H16—C16—C15	120.41 (15)
C3—N3—Fe1	125.11 (18)	H3—C3—N3	118.61 (16)
C3—N3—C7	118.6 (2)	C4—C3—N3	122.8 (3)
C1—N1—Fe1	171.6 (2)	C4—C3—H3	118.6 (2)
C2—N2—Fe1	172.3 (2)	H6—C6—C7	120.23 (17)
C18—C19—N6	122.2 (2)	C5—C6—C7	119.5 (3)
C20—C19—N6	116.12 (19)	C5—C6—H6	120.2 (2)
C20—C19—C18	121.7 (2)	C22—C23—H23	120.8 (2)
H18—C18—C19	120.67 (14)	C24—C23—H23	120.8 (3)
C17—C18—C19	118.7 (2)	C24—C23—C22	118.5 (4)
C17—C18—H18	120.67 (15)	H4—C4—C3	120.6 (2)
C8—C7—N3	118.5 (2)	C5—C4—C3	118.8 (3)
C6—C7—N3	121.8 (2)	C5—C4—H4	120.62 (18)
C6—C7—C8	119.6 (2)	H22—C22—C23	120.4 (2)
N1—C1—S1	178.8 (2)	C21—C22—C23	119.2 (4)
C12—C11—H11	120.59 (15)	C21—C22—H22	120.4 (3)
C10—C11—H11	120.59 (14)	C21—N7—C25	116.8 (4)
C10—C11—C12	118.8 (2)	C4—C5—C6	118.5 (3)
H12—C12—C11	120.30 (15)	H5—C5—C6	120.7 (2)
C13—C12—C11	119.4 (2)	H5—C5—C4	120.73 (18)
C13—C12—H12	120.30 (14)	H24—C24—C23	120.5 (3)
C12—C13—N5	121.7 (2)	C25—C24—C23	118.9 (4)
C14—C13—N5	116.31 (19)	C25—C24—H24	120.5 (3)
C14—C13—C12	122.0 (2)	C24—C25—N7	123.6 (4)
N2—C2—S2	179.5 (3)	H25—C25—N7	118.2 (3)
C19—C20—N4	111.92 (18)	H25—C25—C24	118.2 (3)
H19—C20—N4	109.23 (12)	N7—C21—C22	123.1 (4)
H19—C20—C19	109.23 (13)	H21—C21—C22	118.5 (3)
H20—C20—N4	109.23 (12)	H21—C21—N7	118.5 (3)
H20—C20—C19	109.23 (13)
Fe1—N4—C20—C19	40.83 (14)	C19—C20—N4—C8	−80.4 (2)
Fe1—N4—C14—C13	−43.40 (14)	C18—C19—N6—C15	−0.6 (3)
Fe1—N4—C8—C7	−10.53 (14)	C18—C17—C16—C15	−0.4 (3)
Fe1—N6—C19—C18	178.57 (16)	C7—N3—C3—C4	−0.3 (3)
Fe1—N6—C19—C20	1.29 (17)	C7—C8—N4—C20	108.0 (2)
Fe1—N6—C15—C16	−177.4 (2)	C7—C8—N4—C14	−127.1 (2)
Fe1—N5—C13—C12	−179.39 (16)	C7—C6—C5—C4	0.9 (3)
Fe1—N5—C13—C14	−1.70 (17)	C11—C12—C13—C14	−177.1 (2)
Fe1—N5—C9—C10	178.70 (19)	C12—C11—C10—C9	0.3 (3)
Fe1—N3—C7—C8	−8.78 (19)	C12—C13—N5—C9	0.8 (3)
Fe1—N3—C7—C6	173.95 (18)	C13—N5—C9—C10	−1.5 (2)
Fe1—N3—C3—C4	−173.8 (2)	C13—C12—C11—C10	−1.0 (3)
N4—C20—C19—N6	−29.8 (2)	C13—C14—N4—C20	−157.9 (2)
N4—C20—C19—C18	152.93 (19)	C13—C14—N4—C8	76.5 (2)
N4—C14—C13—N5	32.0 (2)	C20—C19—N6—C15	−177.9 (2)
N4—C14—C13—C12	−150.3 (2)	C20—C19—C18—C17	176.2 (2)
N4—C8—C7—N3	13.3 (3)	C14—C13—N5—C9	178.4 (2)
N4—C8—C7—C6	−169.4 (2)	C8—C7—N3—C3	177.1 (2)
N6—C19—C18—C17	−0.9 (3)	C8—C7—C6—C5	−177.4 (3)
N6—C15—C16—C17	−1.2 (3)	C3—N3—C7—C6	−0.2 (3)
N5—C13—C12—C11	0.5 (3)	C3—C4—C5—C6	−1.3 (4)
N5—C9—C10—C11	0.9 (3)	C23—C22—C21—N7	−0.2 (4)
N3—C7—C6—C5	−0.2 (3)	C23—C24—C25—N7	−1.4 (4)
N3—C3—C4—C5	1.0 (4)	C22—C23—C24—C25	1.1 (4)
C19—N6—C15—C16	1.7 (2)	C22—C21—N7—C25	−0.0 (5)
C19—C18—C17—C16	1.4 (3)	C24—C23—C22—C21	−0.4 (4)
C19—C20—N4—C14	154.8 (2)	C24—C25—N7—C21	0.8 (5)