Compounds related to organic Dirac electron systems (ODES) using linear gold(I) com­plex anions

Yamamoto, S.; Naito, T.

doi:10.1107/S2053229625008204

research papers

STRUCTURAL
CHEMISTRY

ISSN: 2053-2296

Volume 81| Part 10| October 2025| Pages 570-576

https://doi.org/10.1107/S2053229625008204

Compounds related to organic Dirac electron systems (ODES) using linear gold(I) complex anions

Shoma Yamamoto ^a and Toshio Naito ^a,^b,^c,^d ^*

^aGraduate School of Science and Engineering, Ehime University, 2-5 Bunkyo-cho, Matsuyama, Ehime, 790-8577, Japan, ^bResearch Unit for Materials Development for Efficient Utilization and Storage, of Energy (E-USE), Ehime University, 2-5 Bunkyo-cho, Matsuyama, Ehime, 790-8577, Japan, ^cGeodynamics Research Center (GRC), Ehime University, 2-5 Bunkyo-cho, Matsuyama, Ehime, 790-8577, Japan, and ^dAdvanced Research Support Center, Ehime University, 2-5 Bunkyo-cho, Matsuyama, Ehime, 790-8577, Japan
^*Correspondence e-mail: [email protected]

Edited by I. Oswald, University of Strathclyde, United Kingdom (Received 14 June 2025; accepted 16 September 2025; online 20 September 2025)

Bis[bis(ethylenedithio)tetraselenafulvalene(0.5+)] dibromidoaurate(I) and its chloride analogue, (C₁₀H₈S₄Se₄)₂[AuX₂] or BETS₂AuX₂ (X = Cl and Br), were synthesized to examine their crystal and band structures. The crystal structures are new in that they have both structural features of different types of organic Dirac electron systems (ODES), i.e. α- and α′-type iodine-centred trihalide (IX₂⁻) salts of BETS-related electron-donor molecules. The former often produces zero-gap semiconductors, while the latter is related to nodal-line semimetals, i.e. classes of ODES different from each other. The band structure calculation suggests that BETS₂AuX₂ are close to zero-gap semiconductors, indicating that the α-type structural feature governs the band structures in these salts. Although the dimensions and geometries of the constituents are close to each other between BETS₂IX₂ and BETS₂AuX₂, the strength of the BETS–anion interaction resulted in a difference in the crystal structures between the α- and α′-type molecular arrangements. Our findings show that the crystal and band structures are affected by the electronic states of the constituents sometimes more than one would expect based on their geometrical features.

Keywords: crystal structure; organic Dirac electron systems; ODES; BETS salts; organic charge-transfer complexes; linear gold(I)-complexes; donor–anion interactions.

CCDC references: 2455295; 2455296; 2455294

1. Introduction

Compounds containing Dirac electrons, called Dirac electron systems (DES), have attracted attention within the scientific community (Wang et al., 2025 ). Originally discovered in graphene, the Dirac electrons behave like photons rather than electrons, as they are massless and move at light velocity (Novoselov et al., 2004 ; Castro Neto et al., 2009 ). When Dirac electrons become conduction electrons, they exhibit totally different conducting properties from the known conductors. In the organic crystalline compounds containing Dirac electrons, i.e. the organic Dirac electron systems (ODES), such electrons travel in the samples in two- and three-dimensional ways, unlike graphene (Tajima et al., 2012 ). The conducting, magnetic and optical properties in ODES are more sensitively dependent upon magnetic and electric fields than those in other types of solids (Tajima, 2018 ; Suzumura & Kobayashi, 2012 ). Accordingly, they exhibit physical properties unobserved in other types of DES by changing constituent molecules and thermodynamic conditions (Beyer et al., 2016 ; Tanaka & Mochizuki, 2022 ; Monteverde et al., 2013 ). On the other hand, knowledge of the structural variation of known ODES is still limited (Pop et al., 2021 ), let alone their crystal structures under the conditions where Dirac electrons occur (Naito, 2021 ). Most ODES belong to the materials called zero-gap semiconductors.

They are characterized by the cone-shaped band structures at their Fermi levels E_F called Dirac cones (Novoselov et al., 2004; Castro Neto et al., 2009). When two facing cones touch each other at their apexes, called Dirac points, and the touching points coincide with E_F, the electronic properties like conduction and magnetism are governed by the Dirac electrons. Under such demanding conditions, ODES occurs. This requires high pressure (typically > 10 kbar) in many ODES (Tajima et al., 2012; Tajima, 2018; Naito, 2021). The most intensively studied ODES family is called α-type organic conductors, e.g. α-BETS₂I₃ [BETS = bis(ethylenedithio)tetraselenafulvalene; Scheme 1] (Kitou et al., 2021 ). One of the remaining problems in ODES is the possible involvement of inorganic anions in conduction properties. Because of charge-transfer (CT) interactions between BETS radical cations and triiodide anions, spontaneous doping from anions to cations occurs, involving both cations and anions in the conduction properties (Oka et al., 2023 ). The CT interactions make band

structures and conduction properties far more complicated than otherwise (Oka et al., 2023

). To make a breakthrough in ODES research, the development of different types of ODES is important, where the conduction properties are independent of the anions. In this study, we developed a new structural family of possible ODES, i.e. BETS₂AuX₂ (X = Cl and Br), to analyse their crystal structures. Based on the observed structures, we calculated the band structures to reveal that they were effectively free of donor–anion CT interactions. Below we discuss their structural properties by comparing them with those of the previously known α-BETS₂I₃.

2. Experimental

2.1. Synthesis and crystallization

Neutral BETS (Courcet et al., 1998 ; Kato et al., 1991 ) and (n-C₄H₉)₄NAuBr₂ (Braunstein & Clark, 1973 ) were synthesized by following the reported procedure. The intermediates and final products were identified by their UV–Vis (V-630, JASCO), IR (Nicolet iS5, Thermo Fisher Scientific) and mass spectra (JMS-700V, JEOL), and elemental analysis. (n-C₄H₉)₄NAuCl₂ was purchased from Tokyo Chemical Industry Co., Ltd. Single crystals of BETS₂AuX₂ were grown by an electrochemical method. BETS (4 mg, 0.007 mmol) and (n-C₄H₉)₄NAuCl₂ (40 mg, 0.08 mmol), or BETS (5 mg, 0.008 mmol) and (n-C₄H₉)₄NAuBr₂ (50 mg, 0.08 mmol) were added in an H-type cell with a glass filter and dissolved in distilled benzonitrile (10 or 15 ml) under a nitrogen atmosphere. A constant current of 0.1 µA was applied for 6 d at 27 °C using platinum electrodes (1 mm in diameter).

2.2. Refinement

Crystal data, data collection and structure refinement details are summarized in Table 1. The single-crystal X-ray structural analyses of BETS₂AuX₂ [X = Br (298 K) and Cl (298 and 97 K)] were performed using a VariMax Saturn CCD724α instrument (Rigaku, Mo Kα = 0.7107 Å) for the data collection. For the low-temperature data collection, the cooling rate was −0.2 K min⁻¹ to avoid possible disorder of the ethylene groups and anions. The low-temperature structure analysis of BETS₂AuBr₂ was not successful.

Table 1
Experimental details

For all structures: triclinic, P $[\overline{1}]$ , Z = 2. Experiments were carried out with Mo Kα radiation using a Rigaku Varimax diffractometer with a Saturn detector. Absorption was corrected for by multi-scan methods (CrysAlis PRO; Rigaku OD, 2022 ). Refinement was on 352 parameters. H-atom parameters were constrained.

	BETS₂AuBr₂	BETS₂AuCl₂ at 97 K	BETS₂AuCl₂ at 298 K
Crystal data
Chemical formula	(C₁₀H₈S₄Se₄)₂[AuBr₂]	(C₁₀H₈S₄Se₄)₂[AuCl₂]	(C₁₀H₈S₄Se₄)₂[AuCl₂]
M_r	1501.27	1412.35	1412.35
Temperature (K)	298	97	298
a, b, c (Å)	9.2590 (6), 10.7679 (6), 17.5432 (10)	9.0271 (2), 10.7239 (2), 17.2959 (3)	9.2087 (5), 10.8406 (6), 17.3264 (8)
α, β, γ (°)	102.944 (5), 96.887 (5), 90.692 (5)	103.635 (2), 96.585 (2), 90.815 (2)	103.473 (4), 97.078 (4), 90.657 (4)
V (Å³)	1690.94 (18)	1614.94 (6)	1667.79 (15)
μ (mm⁻¹)	15.83	14.27	13.82
Crystal size (mm)	0.08 × 0.06 × 0.01	0.19 × 0.07 × 0.01	0.07 × 0.04 × 0.01

Data collection
T_min, T_max	0.466, 1.000	0.559, 1.000	0.586, 1.000
No. of measured, independent and observed [I > 2σ(I)] reflections	30171, 7005, 4281	62748, 7414, 6382	44648, 9669, 5931
R_int	0.080	0.076	0.087
(sin θ/λ)_max (Å⁻¹)	0.628	0.650	0.721

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.060, 0.146, 0.99	0.033, 0.080, 1.04	0.047, 0.088, 0.98
No. of reflections	7005	7414	9669
Δρ_max, Δρ_min (e Å⁻³)	2.00, −1.76	1.98, −1.79	0.88, −0.84
Computer programs: CrystalClear-SM Expert (Rigaku, 2016 ), CrysAlis PRO (Rigaku OD, 2022), SHELXT2018 (Sheldrick, 2015a ), SHELXL2018 (Sheldrick, 2015b ), VESTA (Momma & Izumi, 2011 ) and OLEX2 (Dolomanov et al., 2009 ).

2.3. Quantum chemistry calculations

Based on the observed crystal structure, the band structures were calculated using CAESAR with an extended Hückel tight-binding (EHTB) method (Ren et al., 1998 ). Increments of k space (−0.5 ≤ k_i ≤ 0.5; i = a, b and c) in the calculations were 0.0025–0.05 along each k_i direction, depending on the complexity of the depicted curvature. The resultant sets contained ca 4850–68000 k-points in the full k-space of interest. The validity of the thus obtained EHTB band structures was confirmed in our recent work (Hiramoto et al., 2025 ), where calculated band structures around E_F agreed well with each other between the density functional theory (DFT) and EHTB methods in the cases of both α-BETS₂IBr₂ and α′-BETS₂IBr₂. The Kohn–Sham orbitals of the AuX₂⁻ and IX₂⁻ anions were calculated using GAUSSIAN16W (Frisch et al., 2019 ). The exchange–correlation functional and basis set were B3LYP and LanL2DZ, respectively. The calculation results were depicted using GaussView 6.1 (Dennington et al., 2019 ). The results for AuX₂⁻ were compared with the observed spectra (Koutek & Mason, 1980 ; Savas & Mason, 1987 ; Kunkely & Vogler, 1992 ), which were consistent with our calculated spectra (TD-DFT, B3LYP, LanL2DZ; Fig. S6).

2.4. Raman spectra

Raman spectra of (n-C₄H₉)₄NAuCl₂ and BETS₂AuCl₂ were measured using a Renishaw inVia Raman microscope Reflex at 296 K and the single crystals. The samples were fixed on a slide glass (Matsunami micro slide glass, height 26 mm × width 76 mm × thickness 1.0 mm) with a minimum amount of grease. The slide glass was then set in the sample room of the spectrometer to align the averaged directions of the long molecular axes of the AuCl₂⁻ anions in parallel with the polarization angle of the incident beam as much as possible. The objective lens was ×50. The excitation wavelength was 532 nm (150 mW, Nd:YVO₄, JUNO, Kyocera SOC Corporation). The laser power during the measurements was attenuated to ∼0.5% of the full power, which was optimized by gradually raising the power from the lowest during spectra measurements. Different parts of the single crystals and different measurement conditions were examined to check reproducibility and any artefact, such as decomposition by radiation damage, which gave effectively identical spectra. Further details are described in our previous article (Ikeda et al., 2025 ).

3. Results and discussion

The crystal structure of BETS₂AuX₂ (X = Br and Cl; Fig. 1 and Fig. S1) belongs to the triclinic space group P $[\overline{1}]$ . The two salts are isostructural. BETS₂AuCl₂ retains the crystal structure in the temperature range from 298 to 97 K. As the nominal (averaged) charges of BETS and AuX₂ are +0.5 and −1, respectively, we describe them as a BETS^+0.5 radical cation and an AuX₂⁻ anion, respectively. The asymmetric unit contains two halves (A and B) and the whole (C) of the BETS^+0.5 radical cations, indicating that A and B are respectively located at inversion centres. The remaining BETS^+0.5 radical cations (C) are related to each other by inversion centres. The BETS^+0.5 radical cations form molecular network via S⋯S, Se⋯Se and Se⋯S interatomic contacts. There are such interatomic contacts between the BETS stacking columns (approximately along the b axis), but not along the BETS stacking columns (along the a axis). This structural feature suggests a one-dimensional band structure. However, the band calculation indicates that the actual band structure is two-dimensional in the a*b* planes. This suggests rather isotropic intermolecular BETS–BETS interactions in the ab planes. The calculated band structure is qualitatively supported by the thermodynamic stability of the crystal structure, as metallic substances with one-dimensional band structures should be thermodynamically unstable and are susceptible to phase transitions at low temperatures (Naito, 2021). The BETS molecular arrangement belongs to the α-type structures in the classification of organic conductors (Mori et al., 1999 ). The AuX₂⁻ anions are not located at inversion centres and are parallel to each other. Such a molecular arrangement belongs to the α′-type structures (Mori et al., 1999),¹ instead of the α-type structures. In the known organic conductors, both cations and anions adopt consistent molecular arrangements. The I₃⁻ anions of α-BETS₂I₃, for example, are located at inversion centres and are arranged in a zigzag manner (Fig. 2), which is the α-type anion arrangement.² Accordingly, BETS₂AuX₂ are structurally exceptional in that the BETS^+0.5 radical cations adopt the α-type arrangement, while the AuX₂⁻ anions adopt the α′-type arrangement (Figs. 1 and S1, and Table S1). It is reported that the donor–molecule arrangements of ET₂IX₂ [ET = bis(ethylenedithio)tetrathiafulvalene] transform from α-type to α′-type depending on the IX₂⁻ anion lengths (Shibaeva & Yagubskii, 2004 ), and the same tendency is observed for BETS₂IX₂ (Kato et al., 1991; Hiramoto et al., 2025). The shorter anions tend to produce the α′-type molecular arrangements for both cations and anions (Shibaeva & Yagubskii, 2004). In fact, for example, α′-ET₂IBr₂ (Williams et al., 1984; Yagubskii et al., 1985) and α′-ET₂IClBr (Kobayashi et al., 1986a , 1986b ) are known, while the corresponding α-type salts are not known. The lengths of the anions, i.e. the observed X⋯X distances of AuX₂⁻ [AuBr₂⁻ = 4.7420 (4) Å and AuCl₂⁻ = 4.5258 (3) Å], are shorter than for ICl₂⁻ (5.10–5.15 Å) (Visser & Vos, 1964 ; Kobayashi et al., 1986a, 1986b). Thus, both BETS^+0.5 and AuX₂⁻ in BETS₂AuX₂ should adopt the α′-type or a totally different type of molecular arrangement. Besides the anion lengths, the significant difference between AuX₂⁻ and IX₂⁻ lies in the symmetries of the HOMO (highest occupied molecular orbital) and the atomic charge distributions (Figs. 3 and S5, and Tables S2–S4), which are shown by first-principles (DFT) calculation. Although the number and bond lengths of the hydrogen bonds between the cations and anions are not so different between α-BETS₂I₃ and BETS₂AuX₂ (Figs. S2–S4), the BETS–anion interaction strengths are quite different between two types of compounds. The phases of the wavefunctions at the two X atoms are in-phase and out-of-phase in IX₂⁻ and AuX₂⁻, respectively (Fig. 3). The different phases of two X atoms in the AuX₂⁻ and IX₂⁻ anions indicate different degrees of X—H atomic orbital overlaps, i.e. hydrogen bonds between BETS and anions. This electronic feature results in differences in the BETS–anion interaction strength. Such cation–anion interactions affect the crystal and band structures and the stability of the compounds (Alemany et al., 2012 ; Pouget et al., 2018 ). Thus, the crystal structures are not governed by the anion lengths, but rather by differences in the electronic states of the anions. In fact, BETS₂AuCl₂ did not undergo a structural phase transition in the temperature range from 298 to 97 K, indicating a thermodynamic stability unlike α-ET₂I₃, which undergoes a metal–insulator (MI) transition at 135 K (Bender et al., 1984 ).

Figure 1
The crystal structure of BETS₂AuCl₂ (at 298 K), viewed approximately along the crystallographic c axis (left) and the crystallographic a axis (right). The brown, yellow, green, pink, orange and blue spheres indicate C, S, Se, H, Au and Cl atoms, respectively. A, B and C in the left panel designate the corresponding molecules in the main text.

Figure 2
The crystal structure of α-BETS₂I₃ (296 K; CCDC deposition number 2217843) (Oka et al., 2023

). The brown, yellow, green, pink and violet spheres indicate C, S, Se, H and I atoms, respectively.

Figure 3
The HOMOs of the linear monoanions (AuCl₂⁻ and AuBr₂⁻) and IX₂⁻ (X = I, Br or Cl) calculated using GAUSSIAN16W (B3LYP, LanL2DZ). Details are summarized in Table S4 of the supporting information. The atomic parameters of the IX₂⁻ anions were taken from the CCDC with the following deposition numbers: 2217843 (I₃⁻) (Oka et al., 2023

), 2298691 (IBr₂⁻) (Funatsu et al., 2023

) and 1211415 (ICl₂⁻) (Visser & Vos, 1964

The band structures around the Fermi level E_F of BETS₂AuX₂ (Figs. 4 and S7) exhibit a typical feature of the zero-gap semiconductors. The apexes of the conical conduction and valence bands effectively touch each other at the Dirac point, which almost coincides with E_F. More exactly, the Dirac points are marginally above E_F to produce vanishingly small tubular Fermi surfaces (hole pockets) elongated along the k_c direction (Fig. S8). The band structures of BETS₂AuX₂ and α-BETS₂I₃ were in qualitative agreement, indicating that they are governed by the molecular arrangements of the BETS radical cations. The band structures of BETS₂AuX₂ have no dispersion approximately along the Γ–Z direction (Figs. 5 and S7). The Γ–Z direction, i.e. the c* direction, in reciprocal space corresponds to the crystallographic c axis in real space. Thus, no band dispersion in the c* direction indicates that there are no interactions between BETS^+0.5 and AuX₂⁻. This is supported by the Raman spectra of BETS₂AuCl₂ and (n-C₄H₉)₄NAuCl₂, which indicate that the electronic states of the AuCl₂⁻ anions are close to each other between BETS₂AuCl₂ and (n-C₄H₉)₄NAuCl₂ (Fig. 6). This is also shown by the projected density of states (PDOS) calculations, indicating negligible contribution of the Au and X atomic orbitals to the E_F. Note the difference of three orders of magnitude in the values of PDOS at E – E_F = 0 eV between `BETS^+0.5 & Total' and `AuX₂⁻' in Figs. 7 and S9. Because PDOS at E_F is dominated by BETS^+0.5, the contribution to PDOS at E_F requires significant interactions between BETS^+0.5 and AuX₂⁻. Because the Dirac electrons are located at E_F, no PDOS of the AuX₂⁻ anions at E_F indicates their irrelevance to DES. Thus, BETS₂AuX₂ demonstrate that organic molecules can produce thermodynamically stable two-dimensional DES independent of interactions with anions. At the same time, the removal of donor–anion interactions transformed the Dirac cones to a nodal-line-semimetal-like band structure with retention of the donor arrangement in the unit cell.

Figure 4
An enlarged view of the calculated bands at the Dirac point of BETS₂AuX₂ (X = Br and Cl; 298 K; an extended Hückel tight-binding method). The corresponding figure for BETS₂AuCl₂ at 97 K is shown in Fig. S7. The blue and red cones are parts of the conduction and valence bands, respectively. The grey plane indicates the Fermi level E_F. Note that blue and red cones almost touch each other on the grey plane. The Dirac points are located at (k_a, k_b) = (∓0.323, ±0.385) and (∓0.305, ±0.380) for the AuBr₂⁻ and AuCl₂⁻ salts, respectively. The Hückel parameters are summarized in Table S5.

Figure 5
Calculated band structures of BETS₂AuX₂ (X = Br and Cl; 298 K; an extended Hückel tight-binding method). A, B, C, C′, D, D′, G, X, Y, Z, M and R indicate (−0.5, 0.38, 0), (0, 0.38, 0), (−0.3, 0.38, 0), (−0.32, 0.38, 0), (−0.3, 0.38, 0.5), (−0.32, 0.38, 0.5), (0, 0, 0), (0.5, 0, 0), (0, 0.5, 0), (0, 0, 0.5), (0.5, 0.5, 0) and (0.5, 0.5, 0.5) in the reciprocal space, respectively. The red and blue bands correspond to valence and conduction bands, respectively. The corresponding figure for BETS₂AuCl₂ at 97 K is shown in Fig. S7. The Hückel parameters are summarized in Table S5.

Figure 6
Raman spectra of BETS₂AuCl₂ and (n-C₄H₉)₄NAuCl₂ measured using each single crystal [TBA = (n-C₄H₉)₄N]. The notation of DFT indicate calculated spectra using the DFT and X-ray-observed structures (Braunstein et al., 1986

; CCDC deposition No. 1144967). Parallel (∥) and perpendicular (⊥) symbols indicate that the polarization angles are parallel with and perpendicular to the molecular long axis of AuCl₂⁻ ions in the sample crystals, respectively. The peaks with asterisks (*) and sharps (#) indicate those assigned to AuCl₂⁻ (symmetric stretching vibration modes; Braunstein & Clark, 1973

) and BETS species, respectively. The remaining peaks with no symbols are assigned to TBA cations. The DFT-calculated peaks are located at higher wavenumbers than those observed by ca 70 cm⁻¹. Considering that the DFT calculation of the spectra was carried out based on the X-ray-observed molecular structures, they are consistent with the observed spectra in an acceptable manner.

Figure 7
Calculated projected density of states (PDOS) around the Fermi level E_F of BETS₂AuX₂ (X = Br and Cl; 298 K; an extended Hückel tight-binding method). The corresponding figure for BETS₂AuCl₂ at 97 K is shown in Fig. S8. Total DOS (TDOS) is also shown (left). Note that Au and X contributions around E_F are in the order of 10⁻³ states cell⁻¹ eV⁻¹ (right), i.e. about one-thousandth as small as those of the atoms in the π-conjugated system of BETS, i.e. the C, S and Se atoms (left). The Hückel parameters are summarized in Table S5.

4. Conclusion

A new family of the ODES, BETS₂AuX₂ (X = Cl and Br), has been synthesized and their crystal structures analysed. They share a unique crystal structure, being different from the previously known ODES. The structural differences are manifested in the band structures, which are revealed by both empirical and first-principles calculations. In particular, the arrangement of AuX₂⁻ anions and BETS^0.5+ cations results in negligible anion–cation CT interactions, making sharp contrast with the known ODES, i.e. the related triiodide complexes α-D₂I₃ (D = BETS and related molecules). The findings demonstrate that organic molecules by themselves can form purely two-dimensional DES and related materials as bulk crystalline samples, which provide a simpler ODES to accelerate our understanding of them.

5. Related literature

The following references are cited in the supporting information: Dai & Yang (2003 ); Otsuka et al. (2011 ); Rowland & Taylor (1996 ); Xiong et al. (2015 ).

Supporting information

CCDC references: 2455295; 2455296; 2455294

Crystal structure: contains datablocks bets2aubr2_rt_autored, bets2aucl2_autored, betsaucl2_autored, global. DOI: https://doi.org/10.1107/S2053229625008204/vp3047sup1.cif

Additional figures and tables. DOI: https://doi.org/10.1107/S2053229625008204/vp3047sup2.pdf

Structure factors: contains datablock bets2aubr2_rt_autored. DOI: https://doi.org/10.1107/S2053229625008204/vp3047bets2aubr2_rt_autoredsup3.hkl

Structure factors: contains datablock bets2aucl2_autored. DOI: https://doi.org/10.1107/S2053229625008204/vp3047bets2aucl2_autoredsup4.hkl

Structure factors: contains datablock betsaucl2_autored. DOI: https://doi.org/10.1107/S2053229625008204/vp3047betsaucl2_autoredsup5.hkl

Computing details top

Bis[bis(ethylenedithio)tetraselenafulvalene(0.5+)] dibromidoaurate(I) (bets2aubr2_rt_autored) top

Crystal data top

(C₁₀H₈S₄Se₄)₂[AuBr₂]	Z = 2
M_r = 1501.27	F(000) = 1370
Triclinic, P1	D_x = 2.949 Mg m⁻³
a = 9.2590 (6) Å	Mo Kα radiation, λ = 0.71073 Å
b = 10.7679 (6) Å	Cell parameters from 12667 reflections
c = 17.5432 (10) Å	θ = 2.2–31.0°
α = 102.944 (5)°	µ = 15.83 mm⁻¹
β = 96.887 (5)°	T = 298 K
γ = 90.692 (5)°	Plate, black
V = 1690.94 (18) Å³	0.08 × 0.06 × 0.01 mm

Data collection top

Rigaku Varimax with Saturn diffractometer	7005 independent reflections
Radiation source: rotating anode X-ray generator, MicroMax 007	4281 reflections with I > 2σ(I)
Multi-layer mirror optics monochromator	R_int = 0.080
Detector resolution: 7.111 pixels mm^-1	θ_max = 26.5°, θ_min = 2.2°
ω scans	h = −11→11
Absorption correction: multi-scan (CrysAlis PRO; Rigaku OD, 2022)	k = −13→13
T_min = 0.466, T_max = 1.000	l = −22→22
30171 measured reflections

Refinement top

Refinement on F²	Primary atom site location: dual
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F² > 2σ(F²)] = 0.060	H-atom parameters constrained
wR(F²) = 0.146	w = 1/[σ²(F_o²) + (0.0764P)²] where P = (F_o² + 2F_c²)/3
S = 0.99	(Δ/σ)_max = 0.001
7005 reflections	Δρ_max = 2.00 e Å⁻³
352 parameters	Δρ_min = −1.76 e Å⁻³
0 restraints

Special details top

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Au1	0.39259 (7)	0.75039 (5)	0.99950 (3)	0.05501 (19)
Br1	0.13663 (17)	0.74131 (15)	0.99986 (8)	0.0666 (4)
Br2	0.64865 (18)	0.76141 (16)	1.00038 (8)	0.0719 (5)
Se1	−0.11195 (13)	−0.12099 (10)	0.38108 (6)	0.0377 (3)
Se2	0.06194 (13)	0.14579 (10)	0.42907 (6)	0.0361 (3)
S1	−0.1640 (4)	−0.1121 (3)	0.20749 (16)	0.0425 (7)
S2	0.0238 (3)	0.1843 (3)	0.26298 (16)	0.0413 (7)
C1	−0.0096 (11)	0.0058 (9)	0.4622 (6)	0.030 (2)
C2	−0.0857 (12)	−0.0318 (10)	0.3016 (6)	0.033 (3)
C3	−0.0144 (11)	0.0815 (9)	0.3219 (5)	0.028 (2)
C4	−0.0655 (13)	−0.0334 (11)	0.1478 (6)	0.046 (3)
H4A	0.035934	−0.055047	0.153846	0.056*
H4B	−0.104324	−0.064472	0.092807	0.056*
C5	−0.0752 (13)	0.1108 (10)	0.1698 (7)	0.044 (3)
H5A	−0.176765	0.131594	0.170579	0.052*
H5B	−0.038652	0.146335	0.129326	0.052*
Se3	0.36195 (12)	−0.10178 (10)	0.38293 (6)	0.0337 (3)
Se4	0.59292 (12)	0.13150 (10)	0.42786 (6)	0.0342 (3)
S3	0.3244 (3)	−0.0960 (3)	0.20847 (16)	0.0391 (7)
S4	0.5680 (3)	0.1687 (3)	0.26121 (15)	0.0376 (7)
C6	0.4880 (10)	0.0065 (9)	0.4620 (5)	0.026 (2)
C7	0.4109 (12)	−0.0237 (9)	0.3021 (5)	0.029 (2)
C8	0.5071 (11)	0.0748 (9)	0.3213 (5)	0.028 (2)
C9	0.3453 (12)	0.0277 (10)	0.1577 (6)	0.036 (3)
H9A	0.310309	−0.004584	0.102262	0.044*
H9B	0.284913	0.097350	0.177987	0.044*
C10	0.4978 (13)	0.0778 (11)	0.1650 (6)	0.042 (3)
H10A	0.503182	0.131059	0.127435	0.051*
H10B	0.559822	0.006524	0.150646	0.051*
Se5	0.33155 (13)	0.36917 (10)	0.37883 (6)	0.0346 (3)
Se6	0.15598 (12)	0.61977 (10)	0.42781 (6)	0.0347 (3)
Se7	0.37468 (12)	0.34321 (10)	0.57030 (6)	0.0335 (3)
Se8	0.19579 (12)	0.59264 (10)	0.61561 (6)	0.0340 (3)
S5	0.2982 (3)	0.3848 (3)	0.20584 (15)	0.0377 (7)
S6	0.1140 (3)	0.6638 (3)	0.26321 (16)	0.0395 (7)
S7	0.4283 (3)	0.3134 (3)	0.73815 (16)	0.0409 (7)
S8	0.2368 (3)	0.5904 (2)	0.79080 (15)	0.0395 (7)
C11	0.1563 (14)	0.4510 (13)	0.1488 (7)	0.058 (4)
H11A	0.165574	0.420639	0.093318	0.069*
H11B	0.062692	0.419461	0.157786	0.069*
C12	0.1583 (17)	0.5891 (13)	0.1670 (7)	0.064 (4)
H12A	0.089986	0.615886	0.127960	0.077*
H12B	0.254526	0.620346	0.161912	0.077*
C13	0.2622 (12)	0.4580 (9)	0.3003 (5)	0.032 (2)
C14	0.1881 (11)	0.5645 (9)	0.3212 (5)	0.025 (2)
C15	0.2577 (11)	0.4867 (9)	0.4609 (6)	0.032 (2)
C16	0.2765 (11)	0.4766 (9)	0.5361 (5)	0.030 (2)
C17	0.3509 (11)	0.4073 (9)	0.6778 (5)	0.024 (2)
C18	0.2770 (12)	0.5142 (9)	0.6973 (5)	0.031 (2)
C19	0.4064 (14)	0.4051 (11)	0.8351 (6)	0.048 (3)
H19A	0.422438	0.350873	0.872370	0.057*
H19B	0.480108	0.473921	0.850245	0.057*
C20	0.2588 (12)	0.4608 (9)	0.8405 (6)	0.032 (2)
H20A	0.245996	0.491662	0.895564	0.039*
H20B	0.184216	0.394738	0.817171	0.039*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Au1	0.0912 (4)	0.0382 (3)	0.0349 (3)	0.0058 (3)	0.0048 (2)	0.0082 (2)
Br1	0.0892 (12)	0.0697 (10)	0.0418 (7)	0.0034 (8)	0.0037 (7)	0.0170 (7)
Br2	0.0890 (12)	0.0840 (11)	0.0441 (8)	0.0070 (9)	0.0084 (7)	0.0171 (7)
Se1	0.0598 (8)	0.0259 (6)	0.0301 (6)	0.0002 (5)	0.0062 (5)	0.0115 (5)
Se2	0.0553 (8)	0.0264 (6)	0.0270 (6)	0.0005 (5)	0.0024 (5)	0.0086 (5)
S1	0.068 (2)	0.0260 (15)	0.0312 (15)	−0.0060 (14)	−0.0044 (14)	0.0085 (12)
S2	0.068 (2)	0.0277 (15)	0.0292 (14)	−0.0071 (14)	0.0011 (13)	0.0123 (12)
C1	0.039 (6)	0.024 (6)	0.034 (6)	0.003 (5)	0.006 (5)	0.021 (5)
C2	0.052 (7)	0.022 (5)	0.026 (5)	0.003 (5)	0.000 (5)	0.011 (4)
C3	0.049 (7)	0.021 (5)	0.012 (5)	−0.001 (5)	−0.003 (4)	0.003 (4)
C4	0.057 (8)	0.051 (8)	0.028 (6)	−0.009 (6)	0.004 (5)	0.005 (5)
C5	0.059 (8)	0.031 (6)	0.043 (7)	−0.013 (6)	−0.002 (6)	0.017 (5)
Se3	0.0493 (7)	0.0264 (6)	0.0271 (6)	−0.0042 (5)	0.0029 (5)	0.0107 (4)
Se4	0.0489 (7)	0.0292 (6)	0.0244 (5)	−0.0050 (5)	0.0008 (5)	0.0082 (4)
S3	0.062 (2)	0.0235 (14)	0.0308 (15)	−0.0058 (13)	−0.0032 (13)	0.0098 (12)
S4	0.0556 (19)	0.0301 (15)	0.0293 (14)	−0.0058 (13)	0.0059 (13)	0.0115 (12)
C6	0.030 (6)	0.022 (5)	0.028 (5)	−0.002 (4)	0.005 (4)	0.011 (4)
C7	0.051 (7)	0.016 (5)	0.022 (5)	0.008 (5)	0.008 (5)	0.004 (4)
C8	0.046 (7)	0.025 (6)	0.014 (5)	0.003 (5)	0.000 (4)	0.008 (4)
C9	0.055 (8)	0.024 (6)	0.031 (6)	0.004 (5)	−0.001 (5)	0.012 (5)
C10	0.068 (9)	0.031 (6)	0.028 (6)	0.000 (6)	0.010 (5)	0.005 (5)
Se5	0.0540 (7)	0.0248 (6)	0.0263 (6)	0.0078 (5)	0.0036 (5)	0.0089 (4)
Se6	0.0524 (7)	0.0272 (6)	0.0266 (6)	0.0090 (5)	0.0072 (5)	0.0087 (4)
Se7	0.0521 (7)	0.0249 (6)	0.0256 (5)	0.0083 (5)	0.0078 (5)	0.0083 (4)
Se8	0.0525 (7)	0.0248 (6)	0.0267 (5)	0.0095 (5)	0.0046 (5)	0.0097 (4)
S5	0.061 (2)	0.0270 (15)	0.0270 (14)	0.0088 (13)	0.0084 (13)	0.0082 (11)
S6	0.063 (2)	0.0274 (15)	0.0297 (15)	0.0129 (14)	0.0027 (13)	0.0110 (12)
S7	0.065 (2)	0.0313 (16)	0.0306 (14)	0.0206 (14)	0.0075 (13)	0.0146 (12)
S8	0.070 (2)	0.0228 (14)	0.0286 (14)	0.0110 (14)	0.0124 (13)	0.0080 (11)
C11	0.067 (9)	0.066 (9)	0.036 (7)	0.025 (7)	0.002 (6)	0.005 (6)
C12	0.106 (12)	0.052 (9)	0.039 (7)	0.034 (8)	0.022 (7)	0.012 (6)
C13	0.055 (7)	0.019 (5)	0.019 (5)	−0.002 (5)	−0.003 (5)	0.003 (4)
C14	0.039 (6)	0.018 (5)	0.019 (5)	0.000 (4)	0.004 (4)	0.007 (4)
C15	0.047 (7)	0.017 (5)	0.031 (6)	−0.004 (5)	0.004 (5)	0.005 (4)
C16	0.049 (7)	0.024 (5)	0.018 (5)	−0.004 (5)	0.003 (4)	0.006 (4)
C17	0.040 (6)	0.020 (5)	0.012 (4)	0.003 (4)	0.003 (4)	0.005 (4)
C18	0.057 (7)	0.024 (6)	0.014 (5)	0.004 (5)	0.010 (5)	0.008 (4)
C19	0.084 (10)	0.035 (7)	0.030 (6)	−0.004 (6)	0.012 (6)	0.019 (5)
C20	0.049 (7)	0.025 (6)	0.029 (6)	0.003 (5)	0.017 (5)	0.011 (5)

Geometric parameters (Å, º) top

Au1—Br1	2.3716 (17)	C10—H10B	0.9700
Au1—Br2	2.3704 (17)	Se5—C13	1.902 (9)
Se1—C1	1.888 (10)	Se5—C15	1.893 (10)
Se1—C2	1.897 (9)	Se6—C14	1.892 (9)
Se2—C1	1.873 (9)	Se6—C15	1.885 (10)
Se2—C3	1.897 (9)	Se7—C16	1.880 (10)
S1—C2	1.748 (10)	Se7—C17	1.897 (9)
S1—C4	1.804 (11)	Se8—C16	1.886 (10)
S2—C3	1.735 (9)	Se8—C18	1.906 (9)
S2—C5	1.784 (11)	S5—C11	1.806 (11)
C1—C1ⁱ	1.351 (18)	S5—C13	1.741 (10)
C2—C3	1.334 (13)	S6—C12	1.797 (12)
C4—H4A	0.9700	S6—C14	1.728 (9)
C4—H4B	0.9700	S7—C17	1.724 (9)
C4—C5	1.520 (15)	S7—C19	1.801 (11)
C5—H5A	0.9700	S8—C18	1.747 (9)
C5—H5B	0.9700	S8—C20	1.805 (9)
Se3—C6	1.870 (10)	C11—H11A	0.9700
Se3—C7	1.897 (9)	C11—H11B	0.9700
Se4—C6	1.893 (9)	C11—C12	1.449 (17)
Se4—C8	1.902 (9)	C12—H12A	0.9700
S3—C7	1.745 (10)	C12—H12B	0.9700
S3—C9	1.781 (10)	C13—C14	1.346 (13)
S4—C8	1.750 (10)	C15—C16	1.339 (13)
S4—C10	1.793 (11)	C17—C18	1.345 (13)
C6—C6ⁱⁱ	1.365 (18)	C19—H19A	0.9700
C7—C8	1.333 (14)	C19—H19B	0.9700
C9—H9A	0.9700	C19—C20	1.504 (15)
C9—H9B	0.9700	C20—H20A	0.9700
C9—C10	1.486 (14)	C20—H20B	0.9700
C10—H10A	0.9700

Br2—Au1—Br1	179.36 (6)	C15—Se5—C13	93.8 (4)
C1—Se1—C2	93.5 (4)	C15—Se6—C14	94.4 (4)
C1—Se2—C3	93.9 (4)	C16—Se7—C17	94.0 (4)
C2—S1—C4	100.1 (5)	C16—Se8—C18	93.6 (4)
C3—S2—C5	102.8 (5)	C13—S5—C11	99.3 (5)
Se2—C1—Se1	114.8 (5)	C14—S6—C12	103.0 (5)
C1ⁱ—C1—Se1	121.6 (10)	C17—S7—C19	102.6 (5)
C1ⁱ—C1—Se2	123.6 (11)	C18—S8—C20	100.1 (5)
S1—C2—Se1	113.4 (5)	S5—C11—H11A	108.7
C3—C2—Se1	119.0 (7)	S5—C11—H11B	108.7
C3—C2—S1	127.6 (8)	H11A—C11—H11B	107.6
S2—C3—Se2	112.1 (5)	C12—C11—S5	114.3 (10)
C2—C3—Se2	118.8 (7)	C12—C11—H11A	108.7
C2—C3—S2	129.1 (7)	C12—C11—H11B	108.7
S1—C4—H4A	109.1	S6—C12—H12A	108.4
S1—C4—H4B	109.1	S6—C12—H12B	108.4
H4A—C4—H4B	107.8	C11—C12—S6	115.6 (9)
C5—C4—S1	112.6 (8)	C11—C12—H12A	108.4
C5—C4—H4A	109.1	C11—C12—H12B	108.4
C5—C4—H4B	109.1	H12A—C12—H12B	107.4
S2—C5—H5A	108.8	S5—C13—Se5	113.9 (5)
S2—C5—H5B	108.8	C14—C13—Se5	118.9 (7)
C4—C5—S2	113.9 (8)	C14—C13—S5	127.1 (7)
C4—C5—H5A	108.8	S6—C14—Se6	112.5 (5)
C4—C5—H5B	108.8	C13—C14—Se6	118.6 (7)
H5A—C5—H5B	107.7	C13—C14—S6	128.9 (7)
C6—Se3—C7	93.9 (4)	Se6—C15—Se5	114.2 (5)
C6—Se4—C8	93.0 (4)	C16—C15—Se5	123.0 (8)
C7—S3—C9	100.7 (5)	C16—C15—Se6	122.8 (8)
C8—S4—C10	101.4 (5)	Se7—C16—Se8	114.7 (5)
Se3—C6—Se4	115.1 (5)	C15—C16—Se7	123.6 (8)
C6ⁱⁱ—C6—Se3	123.7 (9)	C15—C16—Se8	121.6 (8)
C6ⁱⁱ—C6—Se4	121.0 (10)	S7—C17—Se7	112.7 (5)
S3—C7—Se3	113.9 (5)	C18—C17—Se7	118.7 (7)
C8—C7—Se3	118.6 (7)	C18—C17—S7	128.6 (7)
C8—C7—S3	127.5 (7)	S8—C18—Se8	113.5 (5)
S4—C8—Se4	111.6 (5)	C17—C18—Se8	118.7 (7)
C7—C8—Se4	119.4 (7)	C17—C18—S8	127.7 (7)
C7—C8—S4	129.0 (7)	S7—C19—H19A	108.9
S3—C9—H9A	108.8	S7—C19—H19B	108.9
S3—C9—H9B	108.8	H19A—C19—H19B	107.7
H9A—C9—H9B	107.7	C20—C19—S7	113.5 (8)
C10—C9—S3	113.9 (7)	C20—C19—H19A	108.9
C10—C9—H9A	108.8	C20—C19—H19B	108.9
C10—C9—H9B	108.8	S8—C20—H20A	109.3
S4—C10—H10A	108.6	S8—C20—H20B	109.3
S4—C10—H10B	108.6	C19—C20—S8	111.7 (7)
C9—C10—S4	114.7 (8)	C19—C20—H20A	109.3
C9—C10—H10A	108.6	C19—C20—H20B	109.3
C9—C10—H10B	108.6	H20A—C20—H20B	107.9
H10A—C10—H10B	107.6

Se1—C2—C3—Se2	1.7 (12)	Se5—C13—C14—S6	179.7 (6)
Se1—C2—C3—S2	−179.2 (6)	Se5—C15—C16—Se7	−1.4 (13)
S1—C2—C3—Se2	−179.3 (6)	Se5—C15—C16—Se8	−178.0 (5)
S1—C2—C3—S2	−0.2 (17)	Se6—C15—C16—Se7	178.9 (5)
S1—C4—C5—S2	70.4 (10)	Se6—C15—C16—Se8	2.4 (13)
C1—Se1—C2—S1	179.7 (6)	Se7—C17—C18—Se8	1.7 (12)
C1—Se1—C2—C3	−1.1 (9)	Se7—C17—C18—S8	178.5 (6)
C1—Se2—C3—S2	179.4 (6)	S5—C11—C12—S6	−67.8 (13)
C1—Se2—C3—C2	−1.4 (9)	S5—C13—C14—Se6	176.9 (6)
C2—Se1—C1—Se2	0.1 (6)	S5—C13—C14—S6	−3.0 (16)
C2—Se1—C1—C1ⁱ	−179.7 (12)	S7—C17—C18—Se8	−177.0 (6)
C2—S1—C4—C5	−54.1 (9)	S7—C17—C18—S8	−0.1 (16)
C3—Se2—C1—Se1	0.5 (6)	S7—C19—C20—S8	−72.0 (9)
C3—Se2—C1—C1ⁱ	−179.7 (12)	C11—S5—C13—Se5	156.4 (7)
C3—S2—C5—C4	−41.7 (10)	C11—S5—C13—C14	−21.0 (11)
C4—S1—C2—Se1	−160.6 (6)	C12—S6—C14—Se6	−179.4 (6)
C4—S1—C2—C3	20.3 (12)	C12—S6—C14—C13	0.5 (12)
C5—S2—C3—Se2	−173.9 (6)	C13—Se5—C15—Se6	1.5 (6)
C5—S2—C3—C2	6.9 (12)	C13—Se5—C15—C16	−178.2 (9)
Se3—C7—C8—Se4	0.8 (12)	C13—S5—C11—C12	56.0 (11)
Se3—C7—C8—S4	−177.4 (6)	C14—Se6—C15—Se5	−1.7 (6)
S3—C7—C8—Se4	−177.2 (6)	C14—Se6—C15—C16	178.0 (9)
S3—C7—C8—S4	4.6 (16)	C14—S6—C12—C11	35.2 (12)
S3—C9—C10—S4	−70.0 (10)	C15—Se6—C14—S6	−178.8 (5)
C6—Se3—C7—S3	177.4 (6)	C15—Se6—C14—C13	1.3 (9)
C6—Se3—C7—C8	−0.9 (9)	C16—Se7—C17—S7	−179.6 (5)
C7—Se3—C6—Se4	0.6 (6)	C16—Se7—C17—C18	1.5 (9)
C7—Se3—C6—C6ⁱⁱ	−175.3 (12)	C17—Se7—C16—Se8	−4.1 (6)
C7—S3—C9—C10	52.3 (9)	C17—Se7—C16—C15	179.1 (9)
C8—Se4—C6—Se3	−0.3 (6)	C17—S7—C19—C20	43.3 (9)
C8—Se4—C6—C6ⁱⁱ	175.7 (11)	C18—Se8—C16—Se7	4.8 (6)
C8—S4—C10—C9	43.8 (9)	C18—Se8—C16—C15	−178.4 (9)
C9—S3—C7—Se3	161.5 (5)	C18—S8—C20—C19	55.0 (9)
C9—S3—C7—C8	−20.4 (11)	C19—S7—C17—Se7	174.0 (5)
C10—S4—C8—Se4	170.0 (5)	C19—S7—C17—C18	−7.2 (12)
C10—S4—C8—C7	−11.7 (12)	C20—S8—C18—Se8	156.8 (6)
Se5—C13—C14—Se6	−0.4 (12)	C20—S8—C18—C17	−20.1 (11)

Symmetry codes: (i) −x, −y, −z+1; (ii) −x+1, −y, −z+1.

Bis[bis(ethylenedithio)tetraselenafulvalene(0.5+)] dichloridoaurate(I) (bets2aucl2_autored) top

Crystal data top

(C₁₀H₈S₄Se₄)₂[AuCl₂]	Z = 2
M_r = 1412.35	F(000) = 1298
Triclinic, P1	D_x = 2.904 Mg m⁻³
a = 9.0271 (2) Å	Mo Kα radiation, λ = 0.71073 Å
b = 10.7239 (2) Å	Cell parameters from 40983 reflections
c = 17.2959 (3) Å	θ = 2.3–30.9°
α = 103.635 (2)°	µ = 14.27 mm⁻¹
β = 96.585 (2)°	T = 97 K
γ = 90.815 (2)°	Plate, black
V = 1614.94 (6) Å³	0.19 × 0.07 × 0.01 mm

Data collection top

Rigaku Varimax with Saturn diffractometer	7414 independent reflections
Radiation source: rotating anode X-ray generator, MicroMax 007	6382 reflections with I > 2σ(I)
Multi-layer mirror optics monochromator	R_int = 0.076
Detector resolution: 7.111 pixels mm^-1	θ_max = 27.5°, θ_min = 2.0°
ω scans	h = −11→11
Absorption correction: multi-scan (CrysAlis PRO; Rigaku OD, 2022)	k = −13→13
T_min = 0.559, T_max = 1.000	l = −22→22
62748 measured reflections

Refinement top

Refinement on F²	Primary atom site location: dual
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F² > 2σ(F²)] = 0.033	H-atom parameters constrained
wR(F²) = 0.080	w = 1/[σ²(F_o²) + (0.0454P)² + 1.8049P] where P = (F_o² + 2F_c²)/3
S = 1.04	(Δ/σ)_max = 0.001
7414 reflections	Δρ_max = 1.98 e Å⁻³
352 parameters	Δρ_min = −1.79 e Å⁻³
0 restraints

Special details top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Au1	0.60725 (2)	0.24968 (2)	0.00052 (2)	0.01453 (7)
Cl1	0.85833 (15)	0.25972 (12)	0.00055 (8)	0.0187 (3)
Cl2	0.35642 (15)	0.23676 (13)	−0.00079 (8)	0.0208 (3)
Se1	1.11245 (6)	1.12619 (4)	0.62132 (3)	0.01104 (11)
Se2	0.93685 (5)	0.85464 (4)	0.57275 (3)	0.01044 (11)
S1	1.17176 (14)	1.11870 (12)	0.79810 (8)	0.0129 (3)
S2	0.98007 (14)	0.81780 (11)	0.74169 (8)	0.0120 (2)
C1	1.0109 (5)	0.9963 (5)	0.5388 (3)	0.0105 (10)
C2	1.0907 (5)	1.0370 (5)	0.7020 (3)	0.0103 (10)
C3	1.0171 (5)	0.9212 (5)	0.6814 (3)	0.0102 (10)
C4	1.0687 (5)	1.0422 (5)	0.8595 (3)	0.0117 (10)
H4A	1.107858	1.076710	0.916596	0.014*
H4B	0.962522	1.063710	0.852421	0.014*
C5	1.0795 (6)	0.8964 (5)	0.8386 (3)	0.0117 (10)
H5A	1.038860	0.861727	0.880491	0.014*
H5B	1.185930	0.875306	0.839156	0.014*
Se3	0.64197 (5)	1.10497 (4)	0.61902 (3)	0.00949 (11)
Se4	0.40151 (5)	0.87046 (4)	0.57403 (3)	0.00962 (10)
S3	0.67858 (14)	1.10251 (11)	0.79734 (7)	0.0114 (2)
S4	0.42855 (14)	0.83477 (11)	0.74366 (7)	0.0109 (2)
C6	0.5091 (5)	0.9952 (4)	0.5383 (3)	0.0094 (9)
C7	0.5889 (5)	1.0285 (4)	0.7013 (3)	0.0098 (10)
C8	0.4893 (5)	0.9287 (4)	0.6823 (3)	0.0081 (9)
C9	0.6623 (5)	0.9729 (4)	0.8471 (3)	0.0101 (10)
H9A	0.721805	0.900903	0.821994	0.012*
H9B	0.704635	1.003127	0.904000	0.012*
C10	0.5029 (6)	0.9248 (5)	0.8429 (3)	0.0120 (10)
H10A	0.440135	0.999050	0.859531	0.014*
H10B	0.498023	0.869547	0.881053	0.014*
Se5	0.66468 (5)	0.63749 (4)	0.62422 (3)	0.00985 (11)
Se6	0.84315 (5)	0.38270 (4)	0.57465 (3)	0.00994 (11)
Se7	0.62195 (5)	0.65815 (4)	0.42871 (3)	0.00962 (11)
Se8	0.80517 (5)	0.40483 (4)	0.38319 (3)	0.00960 (10)
S5	0.69377 (14)	0.62413 (11)	0.80072 (7)	0.0110 (2)
S6	0.87954 (14)	0.33898 (11)	0.74171 (7)	0.0114 (2)
S7	0.56823 (14)	0.68348 (11)	0.25728 (7)	0.0116 (2)
S8	0.76560 (14)	0.40368 (11)	0.20439 (7)	0.0113 (2)
C11	0.8445 (5)	0.5619 (5)	0.8585 (3)	0.0114 (10)
H11A	0.941576	0.590308	0.845567	0.014*
H11B	0.839906	0.597801	0.916407	0.014*
C12	0.8349 (6)	0.4155 (5)	0.8410 (3)	0.0145 (11)
H12A	0.732621	0.387069	0.846385	0.017*
H12B	0.904529	0.387096	0.881324	0.017*
C13	0.7306 (5)	0.5487 (5)	0.7038 (3)	0.0100 (10)
C14	0.8051 (5)	0.4399 (4)	0.6829 (3)	0.0093 (10)
C15	0.7369 (5)	0.5151 (4)	0.5408 (3)	0.0102 (10)
C16	0.7222 (5)	0.5247 (4)	0.4641 (3)	0.0100 (10)
C17	0.6483 (5)	0.5893 (5)	0.3194 (3)	0.0114 (10)
C18	0.7255 (5)	0.4820 (4)	0.3001 (3)	0.0091 (9)
C19	0.5961 (5)	0.5933 (5)	0.1579 (3)	0.0114 (10)
H19A	0.517341	0.524016	0.139262	0.014*
H19B	0.585218	0.650952	0.120736	0.014*
C20	0.7472 (5)	0.5344 (5)	0.1545 (3)	0.0120 (10)
H20A	0.825652	0.601764	0.179920	0.014*
H20B	0.763536	0.502178	0.097753	0.014*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Au1	0.02148 (12)	0.01027 (10)	0.01167 (11)	0.00312 (7)	0.00114 (8)	0.00253 (8)
Cl1	0.0225 (7)	0.0187 (7)	0.0156 (6)	0.0023 (5)	0.0018 (5)	0.0060 (5)
Cl2	0.0223 (7)	0.0247 (7)	0.0157 (6)	0.0031 (5)	0.0017 (5)	0.0057 (5)
Se1	0.0164 (3)	0.0069 (2)	0.0109 (2)	0.00186 (18)	0.00217 (19)	0.00394 (19)
Se2	0.0146 (3)	0.0076 (2)	0.0094 (2)	0.00151 (18)	0.00042 (19)	0.00298 (18)
S1	0.0191 (7)	0.0078 (6)	0.0115 (6)	−0.0011 (5)	0.0000 (5)	0.0029 (5)
S2	0.0175 (6)	0.0081 (6)	0.0112 (6)	−0.0007 (5)	−0.0002 (5)	0.0046 (5)
C1	0.011 (2)	0.007 (2)	0.014 (3)	0.0036 (18)	0.003 (2)	0.0041 (19)
C2	0.015 (3)	0.008 (2)	0.007 (2)	0.0031 (18)	0.0012 (19)	−0.0005 (18)
C3	0.016 (3)	0.011 (2)	0.005 (2)	0.0061 (19)	0.0009 (19)	0.0032 (19)
C4	0.011 (2)	0.011 (2)	0.012 (3)	0.0010 (19)	0.005 (2)	0.000 (2)
C5	0.013 (3)	0.013 (2)	0.008 (2)	−0.0018 (19)	−0.0005 (19)	0.0016 (19)
Se3	0.0122 (2)	0.0074 (2)	0.0094 (2)	0.00004 (18)	0.00101 (19)	0.00326 (18)
Se4	0.0123 (2)	0.0075 (2)	0.0092 (2)	−0.00046 (18)	0.00024 (18)	0.00268 (18)
S3	0.0173 (6)	0.0064 (6)	0.0103 (6)	−0.0007 (5)	−0.0013 (5)	0.0030 (5)
S4	0.0145 (6)	0.0077 (6)	0.0111 (6)	−0.0003 (4)	0.0012 (5)	0.0038 (5)
C6	0.012 (2)	0.006 (2)	0.011 (2)	0.0023 (18)	0.0024 (19)	0.0029 (18)
C7	0.012 (2)	0.009 (2)	0.011 (2)	0.0032 (18)	0.0028 (19)	0.0044 (19)
C8	0.013 (2)	0.009 (2)	0.002 (2)	0.0039 (18)	0.0015 (18)	0.0011 (18)
C9	0.015 (3)	0.005 (2)	0.012 (2)	0.0004 (18)	0.0013 (19)	0.0045 (19)
C10	0.018 (3)	0.015 (3)	0.004 (2)	0.002 (2)	0.0028 (19)	0.0014 (19)
Se5	0.0135 (2)	0.0065 (2)	0.0103 (2)	0.00391 (18)	0.00132 (19)	0.00327 (18)
Se6	0.0128 (2)	0.0076 (2)	0.0100 (2)	0.00425 (18)	0.00183 (19)	0.00301 (18)
Se7	0.0131 (2)	0.0069 (2)	0.0096 (2)	0.00436 (18)	0.00247 (19)	0.00289 (18)
Se8	0.0126 (2)	0.0071 (2)	0.0097 (2)	0.00439 (18)	0.00109 (18)	0.00316 (18)
S5	0.0154 (6)	0.0077 (6)	0.0107 (6)	0.0044 (5)	0.0030 (5)	0.0029 (5)
S6	0.0157 (6)	0.0081 (6)	0.0109 (6)	0.0048 (5)	0.0011 (5)	0.0036 (5)
S7	0.0161 (6)	0.0091 (6)	0.0112 (6)	0.0069 (5)	0.0023 (5)	0.0048 (5)
S8	0.0184 (6)	0.0065 (6)	0.0099 (6)	0.0055 (5)	0.0032 (5)	0.0028 (5)
C11	0.013 (3)	0.013 (2)	0.006 (2)	0.0004 (19)	0.0000 (19)	0.0005 (19)
C12	0.015 (3)	0.012 (2)	0.017 (3)	0.007 (2)	0.006 (2)	0.004 (2)
C13	0.011 (2)	0.009 (2)	0.010 (2)	−0.0019 (18)	−0.0002 (19)	0.0036 (19)
C14	0.008 (2)	0.007 (2)	0.012 (2)	0.0005 (17)	−0.0002 (19)	0.0007 (19)
C15	0.009 (2)	0.007 (2)	0.015 (3)	−0.0003 (18)	0.0021 (19)	0.0024 (19)
C16	0.009 (2)	0.007 (2)	0.015 (3)	0.0015 (18)	0.0030 (19)	0.0038 (19)
C17	0.013 (2)	0.014 (2)	0.009 (2)	0.0006 (19)	0.0031 (19)	0.006 (2)
C18	0.012 (2)	0.007 (2)	0.009 (2)	0.0020 (18)	0.0027 (19)	0.0028 (18)
C19	0.013 (3)	0.010 (2)	0.012 (3)	0.0027 (19)	0.001 (2)	0.005 (2)
C20	0.011 (2)	0.013 (2)	0.014 (3)	0.0024 (19)	0.003 (2)	0.006 (2)

Geometric parameters (Å, º) top

Au1—Cl1	2.2675 (13)	C10—H10B	0.9900
Au1—Cl2	2.2637 (14)	Se5—C13	1.898 (5)
Se1—C1	1.882 (5)	Se5—C15	1.892 (5)
Se1—C2	1.894 (5)	Se6—C14	1.901 (5)
Se2—C1	1.892 (5)	Se6—C15	1.893 (5)
Se2—C3	1.900 (5)	Se7—C16	1.888 (5)
S1—C2	1.756 (5)	Se7—C17	1.904 (5)
S1—C4	1.812 (5)	Se8—C16	1.895 (5)
S2—C3	1.744 (5)	Se8—C18	1.899 (5)
S2—C5	1.815 (5)	S5—C11	1.823 (5)
C1—C1ⁱ	1.357 (10)	S5—C13	1.752 (5)
C2—C3	1.350 (7)	S6—C12	1.813 (5)
C4—H4A	0.9900	S6—C14	1.743 (5)
C4—H4B	0.9900	S7—C17	1.747 (5)
C4—C5	1.527 (7)	S7—C19	1.810 (5)
C5—H5A	0.9900	S8—C18	1.752 (5)
C5—H5B	0.9900	S8—C20	1.811 (5)
Se3—C6	1.890 (5)	C11—H11A	0.9900
Se3—C7	1.904 (5)	C11—H11B	0.9900
Se4—C6	1.899 (5)	C11—C12	1.527 (7)
Se4—C8	1.903 (5)	C12—H12A	0.9900
S3—C7	1.759 (5)	C12—H12B	0.9900
S3—C9	1.811 (5)	C13—C14	1.350 (7)
S4—C8	1.750 (5)	C15—C16	1.345 (7)
S4—C10	1.807 (5)	C17—C18	1.348 (7)
C6—C6ⁱⁱ	1.345 (9)	C19—H19A	0.9900
C7—C8	1.343 (7)	C19—H19B	0.9900
C9—H9A	0.9900	C19—C20	1.513 (6)
C9—H9B	0.9900	C20—H20A	0.9900
C9—C10	1.510 (7)	C20—H20B	0.9900
C10—H10A	0.9900

Cl2—Au1—Cl1	179.15 (5)	C15—Se5—C13	93.7 (2)
C1—Se1—C2	93.9 (2)	C15—Se6—C14	93.8 (2)
C1—Se2—C3	93.6 (2)	C16—Se7—C17	93.6 (2)
C2—S1—C4	100.4 (2)	C16—Se8—C18	93.7 (2)
C3—S2—C5	103.1 (2)	C13—S5—C11	99.3 (2)
Se1—C1—Se2	114.8 (2)	C14—S6—C12	103.3 (2)
C1ⁱ—C1—Se1	123.2 (5)	C17—S7—C19	103.3 (2)
C1ⁱ—C1—Se2	122.0 (5)	C18—S8—C20	100.2 (2)
S1—C2—Se1	114.1 (3)	S5—C11—H11A	109.3
C3—C2—Se1	118.9 (4)	S5—C11—H11B	109.3
C3—C2—S1	127.0 (4)	H11A—C11—H11B	107.9
S2—C3—Se2	112.0 (3)	C12—C11—S5	111.8 (3)
C2—C3—Se2	118.8 (4)	C12—C11—H11A	109.3
C2—C3—S2	129.2 (4)	C12—C11—H11B	109.3
S1—C4—H4A	109.1	S6—C12—H12A	109.0
S1—C4—H4B	109.1	S6—C12—H12B	109.0
H4A—C4—H4B	107.8	C11—C12—S6	113.1 (4)
C5—C4—S1	112.6 (3)	C11—C12—H12A	109.0
C5—C4—H4A	109.1	C11—C12—H12B	109.0
C5—C4—H4B	109.1	H12A—C12—H12B	107.8
S2—C5—H5A	108.8	S5—C13—Se5	114.5 (3)
S2—C5—H5B	108.8	C14—C13—Se5	119.1 (4)
C4—C5—S2	113.6 (3)	C14—C13—S5	126.3 (4)
C4—C5—H5A	108.8	S6—C14—Se6	111.7 (2)
C4—C5—H5B	108.8	C13—C14—Se6	118.6 (4)
H5A—C5—H5B	107.7	C13—C14—S6	129.8 (4)
C6—Se3—C7	93.6 (2)	Se5—C15—Se6	114.5 (3)
C6—Se4—C8	93.6 (2)	C16—C15—Se5	123.1 (4)
C7—S3—C9	100.0 (2)	C16—C15—Se6	122.2 (4)
C8—S4—C10	102.6 (2)	Se7—C16—Se8	114.7 (3)
Se3—C6—Se4	114.7 (2)	C15—C16—Se7	123.4 (4)
C6ⁱⁱ—C6—Se3	123.0 (5)	C15—C16—Se8	121.9 (4)
C6ⁱⁱ—C6—Se4	122.3 (5)	S7—C17—Se7	111.9 (3)
S3—C7—Se3	113.9 (3)	C18—C17—Se7	119.1 (4)
C8—C7—Se3	119.2 (4)	C18—C17—S7	129.0 (4)
C8—C7—S3	126.9 (4)	S8—C18—Se8	114.4 (2)
S4—C8—Se4	112.1 (3)	C17—C18—Se8	118.8 (4)
C7—C8—Se4	118.9 (4)	C17—C18—S8	126.9 (4)
C7—C8—S4	129.0 (4)	S7—C19—H19A	109.0
S3—C9—H9A	109.0	S7—C19—H19B	108.9
S3—C9—H9B	109.0	H19A—C19—H19B	107.8
H9A—C9—H9B	107.8	C20—C19—S7	113.1 (3)
C10—C9—S3	112.8 (3)	C20—C19—H19A	108.9
C10—C9—H9A	109.0	C20—C19—H19B	108.9
C10—C9—H9B	109.0	S8—C20—H20A	109.0
S4—C10—H10A	109.1	S8—C20—H20B	109.0
S4—C10—H10B	109.1	C19—C20—S8	112.9 (3)
C9—C10—S4	112.7 (3)	C19—C20—H20A	109.0
C9—C10—H10A	109.1	C19—C20—H20B	109.0
C9—C10—H10B	109.1	H20A—C20—H20B	107.8
H10A—C10—H10B	107.8

Se1—C2—C3—Se2	−0.8 (6)	Se5—C15—C16—Se7	−2.1 (6)
Se1—C2—C3—S2	179.9 (3)	Se5—C15—C16—Se8	176.7 (2)
S1—C2—C3—Se2	179.1 (3)	Se6—C15—C16—Se7	−178.1 (2)
S1—C2—C3—S2	−0.3 (8)	Se6—C15—C16—Se8	0.7 (6)
S1—C4—C5—S2	−69.7 (4)	Se7—C17—C18—Se8	−0.2 (6)
C1—Se1—C2—S1	179.5 (3)	Se7—C17—C18—S8	−179.0 (3)
C1—Se1—C2—C3	−0.6 (4)	S5—C11—C12—S6	70.6 (4)
C1—Se2—C3—S2	−178.8 (3)	S5—C13—C14—Se6	−175.7 (3)
C1—Se2—C3—C2	1.7 (4)	S5—C13—C14—S6	2.8 (7)
C2—Se1—C1—Se2	1.8 (3)	S7—C17—C18—Se8	177.7 (3)
C2—Se1—C1—C1ⁱ	−179.5 (6)	S7—C17—C18—S8	−1.1 (8)
C2—S1—C4—C5	55.7 (4)	S7—C19—C20—S8	70.2 (4)
C3—Se2—C1—Se1	−2.0 (3)	C11—S5—C13—Se5	−153.1 (3)
C3—Se2—C1—C1ⁱ	179.2 (6)	C11—S5—C13—C14	23.8 (5)
C3—S2—C5—C4	39.8 (4)	C12—S6—C14—Se6	178.1 (2)
C4—S1—C2—Se1	158.3 (3)	C12—S6—C14—C13	−0.5 (5)
C4—S1—C2—C3	−21.5 (5)	C13—Se5—C15—Se6	−4.1 (3)
C5—S2—C3—Se2	175.6 (2)	C13—Se5—C15—C16	179.6 (4)
C5—S2—C3—C2	−5.0 (5)	C13—S5—C11—C12	−59.8 (4)
Se3—C7—C8—Se4	−1.5 (5)	C14—Se6—C15—Se5	4.5 (3)
Se3—C7—C8—S4	175.9 (3)	C14—Se6—C15—C16	−179.1 (4)
S3—C7—C8—Se4	177.4 (3)	C14—S6—C12—C11	−36.3 (4)
S3—C7—C8—S4	−5.2 (7)	C15—Se5—C13—S5	179.1 (3)
S3—C9—C10—S4	71.9 (4)	C15—Se5—C13—C14	1.9 (4)
C7—Se3—C6—Se4	−1.6 (3)	C16—Se8—C18—S8	−178.5 (3)
C7—Se3—C6—C6ⁱⁱ	178.0 (6)	C16—Se8—C18—C17	2.6 (4)
C7—S3—C9—C10	−55.8 (4)	C17—Se7—C16—Se8	3.9 (3)
C8—Se4—C6—Se3	1.1 (3)	C17—Se7—C16—C15	−177.2 (4)
C8—Se4—C6—C6ⁱⁱ	−178.5 (6)	C17—S7—C19—C20	−40.1 (4)
C8—S4—C10—C9	−44.0 (4)	C18—Se8—C16—Se7	−4.0 (3)
C9—S3—C7—Se3	−158.3 (3)	C18—Se8—C16—C15	177.1 (4)
C9—S3—C7—C8	22.8 (5)	C18—S8—C20—C19	−56.5 (4)
C10—S4—C8—Se4	−171.1 (2)	C19—S7—C17—Se7	−176.1 (2)
C10—S4—C8—C7	11.4 (5)	C19—S7—C17—C18	5.9 (6)
Se5—C13—C14—Se6	1.0 (6)	C20—S8—C18—Se8	−156.5 (3)
Se5—C13—C14—S6	179.6 (3)	C20—S8—C18—C17	22.3 (5)

Symmetry codes: (i) −x+2, −y+2, −z+1; (ii) −x+1, −y+2, −z+1.

Bis[bis(ethylenedithio)tetraselenafulvalene(0.5+)] dichloridoaurate(I) (betsaucl2_autored) top

Crystal data top

(C₁₀H₈S₄Se₄)₂[AuCl₂]	Z = 2
M_r = 1412.35	F(000) = 1298
Triclinic, P1	D_x = 2.812 Mg m⁻³
a = 9.2087 (5) Å	Mo Kα radiation, λ = 0.71073 Å
b = 10.8406 (6) Å	Cell parameters from 17367 reflections
c = 17.3264 (8) Å	θ = 2.2–30.8°
α = 103.473 (4)°	µ = 13.82 mm⁻¹
β = 97.078 (4)°	T = 298 K
γ = 90.657 (4)°	Plate, black
V = 1667.79 (15) Å³	0.07 × 0.04 × 0.01 mm

Data collection top

Rigaku Varimax with Saturn diffractometer	9669 independent reflections
Radiation source: rotating anode X-ray generator, MicroMax 007	5931 reflections with I > 2σ(I)
Multi-layer mirror optics monochromator	R_int = 0.087
Detector resolution: 7.111 pixels mm^-1	θ_max = 30.8°, θ_min = 1.9°
ω scans	h = −13→12
Absorption correction: multi-scan (CrysAlis PRO; Rigaku OD, 2022)	k = −15→15
T_min = 0.586, T_max = 1.000	l = −24→24
44648 measured reflections

Refinement top

Refinement on F²	Primary atom site location: dual
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F² > 2σ(F²)] = 0.047	H-atom parameters constrained
wR(F²) = 0.088	w = 1/[σ²(F_o²) + (0.0301P)²] where P = (F_o² + 2F_c²)/3
S = 0.98	(Δ/σ)_max = 0.001
9669 reflections	Δρ_max = 0.88 e Å⁻³
352 parameters	Δρ_min = −0.84 e Å⁻³
0 restraints

Special details top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Au1	0.60541 (3)	0.25006 (3)	0.00060 (2)	0.04391 (9)
Cl1	0.8513 (2)	0.25743 (18)	0.00055 (10)	0.0541 (5)
Cl2	0.3597 (2)	0.2403 (2)	−0.00051 (11)	0.0614 (5)
Se1	1.11189 (7)	1.12423 (6)	0.62110 (3)	0.03172 (15)
S1	1.16953 (18)	1.11780 (14)	0.79768 (9)	0.0357 (4)
C1	1.0119 (6)	0.9956 (5)	0.5384 (3)	0.0238 (12)
Se2	0.93953 (7)	0.85611 (6)	0.57282 (3)	0.03032 (14)
S2	0.98119 (18)	0.82119 (14)	0.74202 (9)	0.0336 (4)
C2	1.0892 (6)	1.0368 (5)	0.7025 (3)	0.0248 (12)
C3	1.0183 (6)	0.9220 (5)	0.6815 (3)	0.0251 (13)
C4	1.0727 (7)	1.0417 (6)	0.8596 (3)	0.0361 (15)
H4A	1.113513	1.073904	0.915152	0.043*
H4B	0.970729	1.063590	0.854172	0.043*
C5	1.0811 (7)	0.8979 (6)	0.8380 (3)	0.0355 (15)
H5A	1.043342	0.864310	0.879128	0.043*
H5B	1.183165	0.876656	0.837964	0.043*
Se3	0.63924 (6)	1.10355 (5)	0.61911 (3)	0.02767 (14)
S3	0.67828 (17)	1.09959 (14)	0.79670 (8)	0.0312 (4)
Se4	0.40649 (6)	0.87027 (6)	0.57346 (3)	0.02829 (14)
S4	0.43336 (17)	0.83490 (14)	0.74267 (8)	0.0309 (3)
C6	0.5092 (6)	0.9955 (5)	0.5388 (3)	0.0221 (12)
C7	0.5893 (6)	1.0273 (5)	0.7015 (3)	0.0223 (12)
C8	0.4934 (5)	0.9280 (5)	0.6817 (3)	0.0190 (11)
C9	0.6628 (6)	0.9727 (5)	0.8471 (3)	0.0261 (13)
H9A	0.720509	0.902930	0.823394	0.031*
H9B	0.702916	1.002686	0.902904	0.031*
C10	0.5054 (7)	0.9248 (6)	0.8419 (3)	0.0373 (15)
H10A	0.444717	0.996727	0.857277	0.045*
H10B	0.500314	0.871708	0.879495	0.045*
Se5	0.66920 (7)	0.63437 (5)	0.62432 (3)	0.02870 (14)
S5	0.70074 (17)	0.62162 (14)	0.80048 (8)	0.0319 (4)
Se6	0.84351 (6)	0.38224 (5)	0.57521 (3)	0.02922 (14)
S6	0.88289 (17)	0.34025 (14)	0.74261 (8)	0.0323 (4)
Se7	0.62494 (6)	0.65574 (5)	0.42921 (3)	0.02806 (14)
S7	0.57108 (17)	0.68287 (14)	0.25840 (9)	0.0325 (4)
Se8	0.80367 (6)	0.40540 (5)	0.38370 (3)	0.02840 (14)
S8	0.76435 (18)	0.40594 (14)	0.20546 (8)	0.0333 (4)
C11	0.8457 (7)	0.5578 (6)	0.8589 (3)	0.0393 (16)
H11A	0.939717	0.586125	0.848060	0.047*
H11B	0.839275	0.591137	0.915389	0.047*
C12	0.8383 (7)	0.4170 (6)	0.8412 (4)	0.0421 (17)
H12A	0.740144	0.388735	0.845997	0.051*
H12B	0.905241	0.389707	0.881186	0.051*
C13	0.7355 (6)	0.5465 (5)	0.7039 (3)	0.0244 (12)
C14	0.8092 (6)	0.4407 (5)	0.6835 (3)	0.0226 (12)
C15	0.7417 (6)	0.5140 (5)	0.5414 (3)	0.0229 (12)
C16	0.7243 (6)	0.5234 (5)	0.4644 (3)	0.0250 (13)
C17	0.6496 (6)	0.5893 (5)	0.3201 (3)	0.0240 (12)
C18	0.7249 (6)	0.4825 (5)	0.3008 (3)	0.0239 (12)
C19	0.5956 (6)	0.5918 (6)	0.1597 (3)	0.0320 (14)
H19A	0.520747	0.523855	0.142966	0.038*
H19B	0.581693	0.646282	0.122506	0.038*
C20	0.7432 (6)	0.5352 (5)	0.1551 (3)	0.0285 (13)
H20A	0.818622	0.600753	0.179276	0.034*
H20B	0.756632	0.503941	0.099345	0.034*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Au1	0.0702 (2)	0.03640 (15)	0.02369 (13)	0.00258 (13)	0.00176 (12)	0.00645 (11)
Cl1	0.0675 (13)	0.0626 (12)	0.0336 (9)	0.0011 (10)	0.0009 (9)	0.0174 (9)
Cl2	0.0705 (14)	0.0791 (14)	0.0354 (10)	0.0063 (11)	0.0056 (9)	0.0161 (10)
Se1	0.0481 (4)	0.0270 (3)	0.0217 (3)	−0.0016 (3)	0.0029 (3)	0.0101 (3)
S1	0.0556 (11)	0.0288 (8)	0.0214 (8)	−0.0069 (8)	−0.0028 (7)	0.0073 (7)
C1	0.027 (3)	0.022 (3)	0.022 (3)	0.003 (2)	0.002 (2)	0.005 (2)
Se2	0.0431 (4)	0.0285 (3)	0.0191 (3)	−0.0020 (3)	0.0000 (3)	0.0073 (2)
S2	0.0518 (10)	0.0280 (8)	0.0224 (7)	−0.0066 (7)	0.0003 (7)	0.0114 (6)
C2	0.037 (3)	0.021 (3)	0.017 (3)	0.001 (2)	0.001 (2)	0.006 (2)
C3	0.037 (3)	0.024 (3)	0.014 (3)	0.005 (3)	0.004 (2)	0.004 (2)
C4	0.037 (4)	0.049 (4)	0.022 (3)	−0.005 (3)	0.001 (3)	0.009 (3)
C5	0.046 (4)	0.036 (4)	0.029 (3)	−0.001 (3)	0.003 (3)	0.016 (3)
Se3	0.0367 (3)	0.0283 (3)	0.0185 (3)	−0.0065 (3)	0.0006 (2)	0.0084 (2)
S3	0.0480 (10)	0.0249 (8)	0.0191 (7)	−0.0072 (7)	−0.0065 (7)	0.0080 (6)
Se4	0.0366 (3)	0.0299 (3)	0.0176 (3)	−0.0069 (3)	−0.0016 (2)	0.0070 (2)
S4	0.0435 (9)	0.0304 (8)	0.0195 (7)	−0.0085 (7)	0.0016 (6)	0.0093 (6)
C6	0.027 (3)	0.024 (3)	0.016 (3)	0.000 (2)	0.002 (2)	0.007 (2)
C7	0.026 (3)	0.024 (3)	0.017 (3)	0.006 (2)	0.001 (2)	0.005 (2)
C8	0.026 (3)	0.019 (3)	0.012 (2)	0.001 (2)	0.000 (2)	0.004 (2)
C9	0.033 (3)	0.023 (3)	0.021 (3)	−0.002 (3)	−0.003 (2)	0.008 (2)
C10	0.055 (4)	0.038 (4)	0.018 (3)	0.002 (3)	0.008 (3)	0.003 (3)
Se5	0.0418 (4)	0.0257 (3)	0.0199 (3)	0.0065 (3)	0.0025 (3)	0.0086 (2)
S5	0.0482 (10)	0.0279 (8)	0.0210 (7)	0.0083 (7)	0.0072 (7)	0.0067 (6)
Se6	0.0408 (4)	0.0288 (3)	0.0192 (3)	0.0073 (3)	0.0041 (3)	0.0076 (2)
S6	0.0487 (10)	0.0272 (8)	0.0217 (7)	0.0078 (7)	−0.0001 (7)	0.0095 (6)
Se7	0.0405 (4)	0.0267 (3)	0.0184 (3)	0.0077 (3)	0.0056 (2)	0.0070 (2)
S7	0.0456 (10)	0.0326 (8)	0.0227 (7)	0.0156 (7)	0.0047 (7)	0.0126 (7)
Se8	0.0406 (4)	0.0265 (3)	0.0195 (3)	0.0072 (3)	0.0021 (3)	0.0089 (2)
S8	0.0560 (10)	0.0246 (8)	0.0216 (7)	0.0112 (7)	0.0093 (7)	0.0071 (6)
C11	0.045 (4)	0.046 (4)	0.022 (3)	0.001 (3)	−0.001 (3)	0.002 (3)
C12	0.057 (4)	0.049 (4)	0.025 (3)	0.007 (3)	0.001 (3)	0.019 (3)
C13	0.032 (3)	0.023 (3)	0.018 (3)	−0.001 (3)	0.001 (2)	0.008 (2)
C14	0.027 (3)	0.026 (3)	0.015 (3)	−0.004 (2)	−0.005 (2)	0.008 (2)
C15	0.025 (3)	0.019 (3)	0.026 (3)	0.002 (2)	0.005 (2)	0.007 (2)
C16	0.033 (3)	0.023 (3)	0.018 (3)	0.001 (2)	−0.002 (2)	0.007 (2)
C17	0.030 (3)	0.027 (3)	0.017 (3)	0.001 (3)	0.000 (2)	0.010 (2)
C18	0.034 (3)	0.022 (3)	0.017 (3)	0.004 (2)	0.001 (2)	0.009 (2)
C19	0.037 (4)	0.036 (4)	0.024 (3)	0.004 (3)	0.000 (3)	0.011 (3)
C20	0.041 (4)	0.024 (3)	0.019 (3)	−0.005 (3)	0.001 (3)	0.006 (2)

Geometric parameters (Å, º) top

Au1—Cl1	2.2645 (19)	C10—H10B	0.9700
Au1—Cl2	2.261 (2)	Se5—C13	1.897 (5)
Se1—C1	1.887 (5)	Se5—C15	1.897 (5)
Se1—C2	1.903 (5)	S5—C11	1.817 (6)
S1—C2	1.746 (5)	S5—C13	1.752 (6)
S1—C4	1.805 (6)	Se6—C14	1.901 (5)
C1—C1ⁱ	1.347 (10)	Se6—C15	1.884 (5)
C1—Se2	1.892 (5)	S6—C12	1.816 (6)
Se2—C3	1.899 (5)	S6—C14	1.750 (5)
S2—C3	1.740 (5)	Se7—C16	1.889 (5)
S2—C5	1.807 (6)	Se7—C17	1.903 (5)
C2—C3	1.349 (7)	S7—C17	1.740 (5)
C4—H4A	0.9700	S7—C19	1.806 (6)
C4—H4B	0.9700	Se8—C16	1.888 (6)
C4—C5	1.521 (8)	Se8—C18	1.899 (5)
C5—H5A	0.9700	S8—C18	1.750 (6)
C5—H5B	0.9700	S8—C20	1.816 (5)
Se3—C6	1.881 (5)	C11—H11A	0.9700
Se3—C7	1.906 (5)	C11—H11B	0.9700
S3—C7	1.749 (5)	C11—C12	1.484 (8)
S3—C9	1.805 (5)	C12—H12A	0.9700
Se4—C6	1.894 (5)	C12—H12B	0.9700
Se4—C8	1.904 (5)	C13—C14	1.338 (7)
S4—C8	1.751 (5)	C15—C16	1.351 (7)
S4—C10	1.808 (6)	C17—C18	1.352 (7)
C6—C6ⁱⁱ	1.362 (9)	C19—H19A	0.9700
C7—C8	1.337 (7)	C19—H19B	0.9700
C9—H9A	0.9700	C19—C20	1.501 (7)
C9—H9B	0.9700	C20—H20A	0.9700
C9—C10	1.519 (7)	C20—H20B	0.9700
C10—H10A	0.9700

Cl2—Au1—Cl1	179.26 (8)	C15—Se5—C13	93.5 (2)
C1—Se1—C2	94.1 (2)	C13—S5—C11	99.6 (3)
C2—S1—C4	100.7 (3)	C15—Se6—C14	93.7 (2)
Se1—C1—Se2	114.5 (3)	C14—S6—C12	102.7 (3)
C1ⁱ—C1—Se1	122.9 (5)	C16—Se7—C17	93.7 (2)
C1ⁱ—C1—Se2	122.5 (6)	C17—S7—C19	102.6 (3)
C1—Se2—C3	93.9 (2)	C16—Se8—C18	93.8 (2)
C3—S2—C5	103.0 (3)	C18—S8—C20	100.3 (3)
S1—C2—Se1	113.8 (3)	S5—C11—H11A	109.0
C3—C2—Se1	118.5 (4)	S5—C11—H11B	109.0
C3—C2—S1	127.7 (4)	H11A—C11—H11B	107.8
S2—C3—Se2	112.2 (3)	C12—C11—S5	112.9 (4)
C2—C3—Se2	119.0 (4)	C12—C11—H11A	109.0
C2—C3—S2	128.8 (4)	C12—C11—H11B	109.0
S1—C4—H4A	109.0	S6—C12—H12A	108.7
S1—C4—H4B	109.0	S6—C12—H12B	108.7
H4A—C4—H4B	107.8	C11—C12—S6	114.2 (4)
C5—C4—S1	112.9 (4)	C11—C12—H12A	108.7
C5—C4—H4A	109.0	C11—C12—H12B	108.7
C5—C4—H4B	109.0	H12A—C12—H12B	107.6
S2—C5—H5A	108.7	S5—C13—Se5	114.3 (3)
S2—C5—H5B	108.7	C14—C13—Se5	119.1 (4)
C4—C5—S2	114.2 (4)	C14—C13—S5	126.5 (4)
C4—C5—H5A	108.7	S6—C14—Se6	111.5 (3)
C4—C5—H5B	108.7	C13—C14—Se6	119.0 (4)
H5A—C5—H5B	107.6	C13—C14—S6	129.6 (4)
C6—Se3—C7	93.7 (2)	Se6—C15—Se5	114.6 (3)
C7—S3—C9	100.4 (3)	C16—C15—Se5	122.7 (4)
C6—Se4—C8	93.2 (2)	C16—C15—Se6	122.6 (4)
C8—S4—C10	102.3 (3)	Se8—C16—Se7	114.8 (3)
Se3—C6—Se4	115.0 (2)	C15—C16—Se7	123.4 (4)
C6ⁱⁱ—C6—Se3	123.1 (5)	C15—C16—Se8	121.8 (4)
C6ⁱⁱ—C6—Se4	121.9 (5)	S7—C17—Se7	112.1 (3)
S3—C7—Se3	113.9 (3)	C18—C17—Se7	118.8 (4)
C8—C7—Se3	118.6 (4)	C18—C17—S7	129.1 (4)
C8—C7—S3	127.5 (4)	S8—C18—Se8	114.2 (3)
S4—C8—Se4	111.7 (3)	C17—C18—Se8	118.8 (4)
C7—C8—Se4	119.4 (4)	C17—C18—S8	127.0 (4)
C7—C8—S4	129.0 (4)	S7—C19—H19A	108.8
S3—C9—H9A	109.1	S7—C19—H19B	108.8
S3—C9—H9B	109.1	H19A—C19—H19B	107.7
H9A—C9—H9B	107.8	C20—C19—S7	113.8 (4)
C10—C9—S3	112.5 (4)	C20—C19—H19A	108.8
C10—C9—H9A	109.1	C20—C19—H19B	108.8
C10—C9—H9B	109.1	S8—C20—H20A	109.2
S4—C10—H10A	109.1	S8—C20—H20B	109.2
S4—C10—H10B	109.1	C19—C20—S8	112.2 (4)
C9—C10—S4	112.7 (4)	C19—C20—H20A	109.2
C9—C10—H10A	109.1	C19—C20—H20B	109.2
C9—C10—H10B	109.1	H20A—C20—H20B	107.9
H10A—C10—H10B	107.8

Se1—C1—Se2—C3	−2.0 (3)	Se5—C15—C16—Se8	177.7 (3)
Se1—C2—C3—Se2	−2.0 (6)	S5—C11—C12—S6	69.6 (6)
Se1—C2—C3—S2	−179.9 (3)	S5—C13—C14—Se6	−176.2 (3)
S1—C2—C3—Se2	179.5 (3)	S5—C13—C14—S6	4.3 (8)
S1—C2—C3—S2	1.6 (9)	Se6—C15—C16—Se7	−179.2 (3)
S1—C4—C5—S2	−68.9 (5)	Se6—C15—C16—Se8	−0.9 (7)
C1ⁱ—C1—Se2—C3	−179.3 (7)	Se7—C17—C18—Se8	−0.6 (6)
C1—Se2—C3—S2	−179.3 (3)	Se7—C17—C18—S8	−178.7 (3)
C1—Se2—C3—C2	2.4 (5)	S7—C17—C18—Se8	177.7 (3)
C2—Se1—C1—C1ⁱ	178.6 (7)	S7—C17—C18—S8	−0.5 (8)
C2—Se1—C1—Se2	1.3 (3)	S7—C19—C20—S8	71.1 (5)
C2—S1—C4—C5	54.0 (5)	C11—S5—C13—Se5	−154.6 (3)
C3—S2—C5—C4	40.6 (5)	C11—S5—C13—C14	21.5 (6)
C4—S1—C2—Se1	160.1 (3)	C12—S6—C14—Se6	179.3 (3)
C4—S1—C2—C3	−21.4 (6)	C12—S6—C14—C13	−1.2 (6)
C5—S2—C3—Se2	174.8 (3)	C13—Se5—C15—Se6	−2.8 (3)
C5—S2—C3—C2	−7.1 (6)	C13—Se5—C15—C16	178.5 (5)
Se3—C7—C8—Se4	−1.9 (6)	C13—S5—C11—C12	−58.0 (5)
Se3—C7—C8—S4	176.8 (3)	C14—Se6—C15—Se5	2.6 (3)
S3—C7—C8—Se4	177.9 (3)	C14—Se6—C15—C16	−178.7 (5)
S3—C7—C8—S4	−3.4 (8)	C14—S6—C12—C11	−36.1 (5)
S3—C9—C10—S4	71.8 (5)	C15—Se5—C13—S5	178.3 (3)
C7—Se3—C6—Se4	−2.3 (3)	C15—Se5—C13—C14	1.9 (5)
C7—Se3—C6—C6ⁱⁱ	178.7 (7)	C16—Se8—C18—S8	−179.0 (3)
C7—S3—C9—C10	−54.9 (4)	C16—Se8—C18—C17	2.6 (5)
C8—Se4—C6—Se3	1.6 (3)	C17—Se7—C16—Se8	3.4 (3)
C8—Se4—C6—C6ⁱⁱ	−179.4 (6)	C17—Se7—C16—C15	−178.2 (5)
C8—S4—C10—C9	−44.3 (5)	C17—S7—C19—C20	−42.0 (5)
C9—S3—C7—Se3	−158.9 (3)	C18—Se8—C16—Se7	−3.6 (3)
C9—S3—C7—C8	21.3 (6)	C18—Se8—C16—C15	178.0 (5)
C10—S4—C8—Se4	−170.5 (3)	C18—S8—C20—C19	−55.4 (4)
C10—S4—C8—C7	10.7 (6)	C19—S7—C17—Se7	−175.0 (3)
Se5—C13—C14—Se6	−0.3 (6)	C19—S7—C17—C18	6.6 (6)
Se5—C13—C14—S6	−179.8 (3)	C20—S8—C18—Se8	−157.3 (3)
Se5—C15—C16—Se7	−0.6 (7)	C20—S8—C18—C17	20.9 (6)

Symmetry codes: (i) −x+2, −y+2, −z+1; (ii) −x+1, −y+2, −z+1.

Footnotes

¹The name of the α′-phase is inconsistently used between independent research groups and, apparently, Mori et al. (1999) does not include a discussion of the α′-phase. Here we cite Mori et al. (1999) associated with α′-phase crystal structures because, in Mori et al. (1999), the authors discuss donor and anion arrangements identical with those of α′-ET₂IBr₂ reported in Williams et al. (1984 ) and Yagubskii et al. (1985 ).

²The atomic parameters of α-BETS₂I₃ are taken from structures deposited in the Cambridge Structural Database [CSD; Groom et al., 2016 : 2217843 (296 K) and 2217842 (100 K)].

Acknowledgements

We are grateful to Sakura Hiramoto and Koki Funatsu (Graduate School of Science and Engineering, Ehime University) for their assistance in the syntheses. We are also grateful to Hiromichi Toyota (Graduate School of Science and Engineering, Ehime University) for his assistance in the Raman spectra measurements. The data collections for the single-crystal X-ray structure analyses were performed at the Division of Material Science Research Support, Advanced Research Support Center (ADRES), Ehime University, using the equipment described in the Experimental. The elemental analyses and mass spectra measurements were carried out by Hiroko Kamada and Rimi Konishi (ADRES), respectively. The authors acknowledge the assistance of Shigeki Mori and Rimi Konishi (ADRES) in the X-ray structural analyses.

Conflict of interest

The authors declare that there are no conflicts of interest.

Data availability

The data supporting the results reported in this article can be accessed within the article, including the published supporting material.

Funding information

Funding for this research was provided by: the Canon Foundation (award to Toshio Naito); Japan Society for the Promotion of Science (grant No. 22H02034 to Toshio Naito; grant No. 24K21755 to Toshio Naito).

References

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Volume 81| Part 10| October 2025| Pages 570-576

https://doi.org/10.1107/S2053229625008204

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research papers\(\def\hfill{\hskip 5em}\def\hfil{\hskip 3em}\def\eqno#1{\hfil {#1}}\)

Compounds related to organic Dirac electron systems (ODES) using linear gold(I) com­plex anions

1. Introduction

2. Experimental

2.1. Synthesis and crystallization

2.2. Refinement

2.3. Quantum chemistry calculations

2.4. Raman spectra

3. Results and discussion

4. Conclusion

5. Related literature

Supporting information

Footnotes

Acknowledgements

Conflict of interest

Data availability

Funding information

References

research papers

Compounds related to organic Dirac electron systems (ODES) using linear gold(I) complex anions