Bis(μ-1,2-bis­{[2-(2-pyrid­yl)-1H-imidazol-1-yl]meth­yl}benzene)bis­[bis­(thio­cyanato-κN)cadmium(II)]

Liu, H.; Su, L.; Wang, L.; Li, W.

doi:10.1107/S1600536810008135

metal-organic compounds

CRYSTALLOGRAPHIC
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ISSN: 2056-9890

Volume 66| Part 4| April 2010| Pages m378-m379

doi:10.1107/S1600536810008135

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Bis(μ-1,2-bis{[2-(2-pyridyl)-1H-imidazol-1-yl]methyl}benzene)bis[bis(thiocyanato-κN)cadmium(II)]

Hongsheng Liu,^a ^* Lianjiang Su,^a Limin Wang ^a and Weihong Li ^a

^aSchool of Chemistry and Chemical Engineering, Daqing Normal University, Daqing 163712, People's Republic of China
^*Correspondence e-mail: liuhsdqnu@yahoo.cn

(Received 24 February 2010; accepted 3 March 2010; online 6 March 2010)

The asymmetric unit of the binuclear title compound, [Cd₂(NCS)₄(C₂₄H₂₀N₆)₂], contains one half-molecule, consisting of one Cd²⁺ cation, two half 1,2-bis{[2-(2-pyridyl)-1H-imidazol-1-yl]methyl}benzene (L) ligands and two SCN⁻ anions. The dimeric cyclic molecule is completed by crystallographic inversion symmetry. The Cd²⁺ cation is coordinated by two N atoms from two SCN⁻ anions and four N atoms from two symmetry-related L ligands, exhibiting a distorted octrahedral coordination. A two-dimensional supramolecular network stacked parallel to [210] is finally formed by linking these dimers through weak π–π stacking interactions between the pyridine rings and benzene rings of adjacent dimers, with a plane-to-plane distance of 3.36 (6) Å and a centroid–centroid distance of 3.67 (2) Å. One of the thiocyanate S atoms is equally disordered over two positions.

Related literature

For general background to the luminescent properties of cadmium compounds, see: Yam & Lo (1999 ); Zheng et al. (2004 ). For related structures, see: Dai et al. (2002 ); Luan et al. (2006 ); Wang et al. (2003 ).

Experimental

Crystal data

[Cd₂(NCS)₄(C₂₄H₂₀N₆)₂]
M_r = 1242.04
Monoclinic, P 2₁ /n
a = 10.1170 (5) Å
b = 24.0740 (12) Å
c = 10.723 (1) Å
β = 97.678 (1)°
V = 2588.2 (3) Å³
Z = 2
Mo Kα radiation
μ = 1.04 mm⁻¹
T = 293 K
0.33 × 0.31 × 0.28 mm

Data collection

Bruker APEX CCD area-detector diffractometer
Absorption correction: multi-scan (SADABS; Sheldrick, 1996 ) T_min = 0.717, T_max = 0.748
15880 measured reflections
6112 independent reflections
2967 reflections with I > 2σ(I)
R_int = 0.050

Refinement

R[F² > 2σ(F²)] = 0.040
wR(F²) = 0.079
S = 0.96
6112 reflections
333 parameters
H-atom parameters constrained
Δρ_max = 0.70 e Å⁻³
Δρ_min = −0.56 e Å⁻³

Table 1
Selected bond lengths (Å)

N1—Cd1	2.523 (3)
N2—Cd1	2.289 (3)
N5—Cd1	2.313 (3)
N6—Cd1	2.420 (3)
N7—Cd1	2.238 (4)
N8—Cd1	2.291 (4)

Data collection: SMART (Bruker, 1997 ); cell refinement: SAINT (Bruker, 1999 ); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: DIAMOND (Brandenburg & Putz, 2008 ); software used to prepare material for publication: SHELXL97.

Supporting information

Crystal structure: contains datablocks global, I. DOI: 10.1107/S1600536810008135/wm2310sup1.cif

Structure factors: contains datablock I. DOI: 10.1107/S1600536810008135/wm2310Isup2.hkl

checkCIF report

Comment top

Interest in cadmium compounds was provoked by their luminescent properties (Yam & Lo, 1999; Zheng et al., 2004). A number of cadmium compounds have been reported with different N-donor ligands. In this paper, we present the hydrothermal synthesis and crystal structure of the title compound, (I), [Cd₂(C₂₄H₂₀N₆)₂(SCN)₄], based on the 1,2-bis{[2-(2-pyridyl)-1H-imidazol-1-yl]methyl}benzene ligand (hereafter L).

The asymmetric unit of (I) contains one Cd²⁺ cation, two halfs of the L ligand and two SCN^- anions. Two complete L ligands link two Cd²⁺ cations to form a centrosymmetric dimeric ring. So the asymmetric unit contains only half of the ring molecule (Fig. 1). The Cd²⁺ cation is coordinated to the N atom of two SCN^- anions and four N atoms from symmetry-related L ligands within normal Cd—N distances (Dai et al., 2002; Luan et al., 2006; Wang et al., 2003). The resulting CdN₆ polyhedron can be considered as a distorted octahedron. Each dimer links adjacent dimers via π–π interactions between pyridine rings and benzene rings to form a 2D supramolecular network stacked along [210] (Fig. 2), with a plane to plane distance of 3.36 (6) Å and a centroid-centroid distance of 3.67 (2) Å.

Related literature top

For general background to the luminescent properties of cadmium compounds, see: Yam & Lo (1999); Zheng et al. (2004). For related structures, see: Dai et al. (2002); Luan et al. (2006); Wang et al. (2003).

Experimental top

A mixture of Cd(OAc)₂^.2H₂O (0.13 g, 0.50 mmol), L (0.2 g, 0.5 mmol), KSCN (0.10 g, 1 mmol) and H₂O (10 ml) was stirred for 1 h, and then transferred and sealed in a 25 ml Teflon-lined stainless steel container. The container was heated to 423 K, held at that temperature for 72 h, and cooled to room temperature at a rate of 10 Kh^-1. Colourless parallelepipeds of (I) were collected in 78% yield.

Computing details top

Data collection: SMART (Bruker, 1997); cell refinement: SAINT (Bruker, 1999); data reduction: SAINT (Bruker, 1999); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: DIAMOND (Brandenburg & Putz, 2008); software used to prepare material for publication: SHELXL97 (Sheldrick, 2008).

Figures top

	Fig. 1. A displacement ellipsoids view of (I), drawn at 30% probability level, showing two cations and one anion. All non-labelled atoms are generated by symmetry operator: 2-x, y, 1-z. H atoms were omitted for clarity. The two orientations of the disordered thiocyanate anion are shown.
	Fig. 2. View of the two-dimensional supramolecular structure formed by π–π stacking interactions (red dashed lines).

Bis(µ-1,2-bis{[2-(2-pyridyl)-1H-imidazol-1- yl]methyl}benzene)bis[bis(thiocyanato-κN)cadmium(II)] top

Crystal data top

[Cd₂(NCS)₄(C₂₄H₂₀N₆)₂]	F(000) = 1248
M_r = 1242.04	D_x = 1.594 Mg m⁻³
Monoclinic, P2₁/n	Mo Kα radiation, λ = 0.71069 Å
Hall symbol: -P 2yn	Cell parameters from 159 reflections
a = 10.1170 (5) Å	θ = 1.7–28.3°
b = 24.0740 (12) Å	µ = 1.04 mm⁻¹
c = 10.723 (1) Å	T = 293 K
β = 97.678 (1)°	Block, colorless
V = 2588.2 (3) Å³	0.33 × 0.31 × 0.28 mm
Z = 2

Data collection top

Bruker APEX CCD area-detector diffractometer	6112 independent reflections
Radiation source: fine-focus sealed tube	2967 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.050
ω scans	θ_max = 28.3°, θ_min = 1.7°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −13→13
T_min = 0.717, T_max = 0.748	k = −31→16
15880 measured reflections	l = −11→13

Refinement top

Refinement on F²	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F² > 2σ(F²)] = 0.040	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.079	H-atom parameters constrained
S = 0.96	w = 1/[σ²(F_o²) + (0.0255P)²] where P = (F_o² + 2F_c²)/3
6112 reflections	(Δ/σ)_max = 0.001
333 parameters	Δρ_max = 0.70 e Å⁻³
0 restraints	Δρ_min = −0.56 e Å⁻³

Crystal data top

[Cd₂(NCS)₄(C₂₄H₂₀N₆)₂]	V = 2588.2 (3) Å³
M_r = 1242.04	Z = 2
Monoclinic, P2₁/n	Mo Kα radiation
a = 10.1170 (5) Å	µ = 1.04 mm⁻¹
b = 24.0740 (12) Å	T = 293 K
c = 10.723 (1) Å	0.33 × 0.31 × 0.28 mm
β = 97.678 (1)°

Data collection top

Bruker APEX CCD area-detector diffractometer	6112 independent reflections
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	2967 reflections with I > 2σ(I)
T_min = 0.717, T_max = 0.748	R_int = 0.050
15880 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.040	0 restraints
wR(F²) = 0.079	H-atom parameters constrained
S = 0.96	Δρ_max = 0.70 e Å⁻³
6112 reflections	Δρ_min = −0.56 e Å⁻³
333 parameters

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.

Refinement. Refinement of F² against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F², conventional R-factors R are based on F, with F set to zero for negative F². The threshold expression of F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F² are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

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

	x	y	z	U_iso*/U_eq	Occ. (<1)
C1	0.6018 (4)	−0.05645 (17)	0.3451 (4)	0.0634 (11)
H1	0.5438	−0.0863	0.3463	0.076*
C2	0.5726 (4)	−0.00252 (17)	0.3591 (4)	0.0625 (11)
H2	0.4892	0.0111	0.3710	0.075*
C3	0.7782 (4)	−0.00550 (15)	0.3340 (3)	0.0419 (9)
C4	0.9121 (4)	0.01421 (15)	0.3240 (3)	0.0474 (9)
C5	1.0101 (4)	−0.01509 (18)	0.2744 (5)	0.0873 (15)
H5	0.9918	−0.0501	0.2396	0.105*
C6	1.1351 (5)	0.00779 (19)	0.2766 (5)	0.1046 (18)
H6	1.2023	−0.0121	0.2455	0.126*
C7	1.1597 (4)	0.05930 (18)	0.3240 (4)	0.0701 (12)
H7	1.2445	0.0749	0.3296	0.084*
C8	1.0561 (4)	0.08777 (16)	0.3635 (4)	0.0607 (11)
H8	1.0711	0.1242	0.3907	0.073*
C9	0.8023 (3)	−0.11083 (13)	0.3109 (3)	0.0483 (10)
H9A	0.7642	−0.1399	0.3577	0.058*
H9B	0.8952	−0.1068	0.3462	0.058*
C10	1.0699 (3)	0.21467 (13)	0.7506 (3)	0.0465 (9)
H10A	1.0528	0.2507	0.7855	0.056*
H10B	1.1256	0.2202	0.6847	0.056*
C11	0.8661 (4)	0.15565 (15)	0.7598 (4)	0.0536 (10)
H11	0.8791	0.1483	0.8457	0.064*
C12	0.7688 (3)	0.13491 (15)	0.6753 (4)	0.0550 (11)
H12	0.7029	0.1104	0.6935	0.066*
C13	0.8852 (3)	0.18861 (14)	0.5747 (3)	0.0432 (9)
C14	0.9230 (3)	0.22131 (14)	0.4689 (3)	0.0440 (9)
C15	0.9941 (3)	0.27037 (15)	0.4804 (4)	0.0515 (10)
H15	1.0227	0.2852	0.5594	0.062*
C16	1.0223 (3)	0.29724 (15)	0.3729 (4)	0.0575 (11)
H16	1.0713	0.3300	0.3786	0.069*
C17	0.9765 (4)	0.27452 (17)	0.2572 (4)	0.0621 (11)
H17	0.9960	0.2912	0.1836	0.075*
C18	0.9010 (4)	0.22634 (16)	0.2524 (4)	0.0558 (10)
H18	0.8680	0.2118	0.1741	0.067*
C19	1.1433 (3)	0.17880 (14)	0.8525 (3)	0.0432 (9)
C20	1.1505 (4)	0.19548 (16)	0.9760 (4)	0.0568 (10)
H20	1.1086	0.2283	0.9946	0.068*
C21	1.2183 (4)	0.16470 (18)	1.0729 (4)	0.0679 (12)
H21	1.2223	0.1767	1.1558	0.082*
C22	1.2797 (4)	0.11638 (18)	1.0455 (4)	0.0704 (12)
H22	1.3261	0.0955	1.1101	0.084*
C23	1.2730 (4)	0.09839 (15)	0.9220 (4)	0.0584 (11)
H23	1.3150	0.0655	0.9040	0.070*
C24	0.7961 (3)	−0.12925 (14)	0.1749 (3)	0.0418 (9)
C25	0.6902 (5)	0.09909 (19)	0.0716 (4)	0.0749 (14)
C26	0.4193 (4)	0.16946 (16)	0.4024 (4)	0.0528 (10)
N1	0.9342 (3)	0.06631 (12)	0.3652 (3)	0.0532 (8)
N2	0.6815 (3)	0.02887 (12)	0.3535 (3)	0.0487 (8)
N3	0.7331 (3)	−0.05881 (12)	0.3288 (2)	0.0465 (8)
N4	0.9427 (3)	0.18963 (12)	0.6960 (3)	0.0438 (7)
N5	0.7813 (3)	0.15517 (12)	0.5587 (3)	0.0494 (8)
N6	0.8737 (3)	0.20017 (12)	0.3549 (3)	0.0505 (8)
N7	0.6949 (4)	0.12982 (16)	0.1462 (4)	0.0913 (13)
N8	0.5058 (3)	0.14232 (15)	0.3802 (4)	0.0835 (12)
S1	0.7164 (4)	0.05643 (17)	−0.0369 (4)	0.1451 (15)*	0.50
S1'	0.6395 (3)	0.05156 (10)	−0.0503 (2)	0.0658 (7)*	0.50
S2	0.29671 (10)	0.20853 (4)	0.43058 (10)	0.0628 (3)
Cd1	0.72240 (3)	0.122387 (11)	0.35612 (3)	0.05177 (11)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
C1	0.050 (3)	0.059 (3)	0.083 (3)	−0.011 (2)	0.017 (2)	−0.001 (2)
C2	0.046 (3)	0.055 (3)	0.088 (3)	0.007 (2)	0.013 (2)	−0.010 (2)
C3	0.046 (2)	0.036 (2)	0.045 (2)	0.0001 (18)	0.0092 (18)	−0.0034 (17)
C4	0.057 (3)	0.036 (2)	0.050 (2)	0.0035 (19)	0.0096 (19)	−0.0005 (19)
C5	0.069 (3)	0.053 (3)	0.150 (4)	−0.010 (2)	0.054 (3)	−0.029 (3)
C6	0.076 (4)	0.058 (3)	0.193 (6)	−0.009 (3)	0.065 (4)	−0.036 (3)
C7	0.052 (3)	0.058 (3)	0.104 (3)	−0.002 (2)	0.025 (2)	0.003 (3)
C8	0.057 (3)	0.043 (3)	0.081 (3)	−0.006 (2)	0.008 (2)	−0.005 (2)
C9	0.056 (2)	0.035 (2)	0.054 (2)	−0.0002 (17)	0.0100 (19)	0.0008 (18)
C10	0.048 (2)	0.039 (2)	0.051 (2)	−0.0066 (17)	0.0033 (18)	−0.0084 (18)
C11	0.050 (2)	0.057 (3)	0.056 (3)	0.000 (2)	0.012 (2)	−0.003 (2)
C12	0.044 (2)	0.054 (3)	0.070 (3)	−0.0087 (19)	0.017 (2)	−0.007 (2)
C13	0.047 (2)	0.033 (2)	0.049 (2)	0.0052 (17)	0.0024 (19)	−0.0047 (18)
C14	0.040 (2)	0.034 (2)	0.056 (3)	0.0045 (16)	0.0004 (18)	−0.0026 (19)
C15	0.050 (2)	0.040 (2)	0.062 (3)	−0.0024 (18)	−0.006 (2)	−0.002 (2)
C16	0.054 (3)	0.042 (3)	0.074 (3)	−0.0046 (18)	−0.003 (2)	0.007 (2)
C17	0.067 (3)	0.058 (3)	0.061 (3)	0.006 (2)	0.006 (2)	0.012 (2)
C18	0.060 (3)	0.047 (3)	0.058 (3)	0.004 (2)	0.000 (2)	−0.001 (2)
C19	0.045 (2)	0.040 (2)	0.044 (2)	−0.0025 (17)	0.0036 (17)	−0.0057 (19)
C20	0.057 (3)	0.052 (3)	0.060 (3)	−0.002 (2)	0.004 (2)	−0.012 (2)
C21	0.079 (3)	0.080 (4)	0.046 (3)	−0.005 (3)	0.010 (2)	−0.004 (2)
C22	0.076 (3)	0.080 (4)	0.052 (3)	0.004 (3)	−0.001 (2)	0.011 (3)
C23	0.068 (3)	0.046 (2)	0.061 (3)	0.003 (2)	0.009 (2)	0.012 (2)
C24	0.044 (2)	0.036 (2)	0.046 (2)	−0.0075 (17)	0.0049 (17)	0.0002 (18)
C25	0.110 (4)	0.062 (3)	0.055 (3)	0.020 (3)	0.020 (3)	0.014 (2)
C26	0.047 (3)	0.044 (3)	0.063 (3)	−0.0120 (19)	−0.012 (2)	0.005 (2)
N1	0.052 (2)	0.040 (2)	0.068 (2)	−0.0014 (15)	0.0071 (16)	−0.0059 (16)
N2	0.0443 (19)	0.0429 (19)	0.059 (2)	−0.0029 (15)	0.0063 (16)	−0.0059 (16)
N3	0.049 (2)	0.0359 (19)	0.057 (2)	0.0000 (15)	0.0143 (16)	−0.0063 (15)
N4	0.0421 (18)	0.0418 (19)	0.0469 (19)	−0.0036 (14)	0.0034 (15)	−0.0023 (15)
N5	0.0431 (19)	0.043 (2)	0.061 (2)	−0.0036 (15)	0.0018 (16)	−0.0008 (16)
N6	0.054 (2)	0.0395 (19)	0.057 (2)	0.0040 (15)	0.0019 (17)	−0.0005 (17)
N7	0.119 (3)	0.083 (3)	0.066 (3)	−0.013 (3)	−0.008 (2)	−0.004 (2)
N8	0.051 (2)	0.071 (3)	0.125 (3)	0.0068 (19)	−0.003 (2)	−0.018 (2)
S2	0.0602 (7)	0.0624 (8)	0.0662 (7)	0.0067 (5)	0.0099 (6)	−0.0016 (6)
Cd1	0.04836 (17)	0.03862 (17)	0.06495 (19)	0.00251 (14)	−0.00488 (12)	−0.00671 (16)

Geometric parameters (Å, º) top

C1—C2	1.344 (5)	C14—N6	1.357 (4)
C1—N3	1.364 (4)	C14—C15	1.379 (4)
C1—H1	0.9300	C15—C16	1.385 (5)
C2—N2	1.343 (4)	C15—H15	0.9300
C2—H2	0.9300	C16—C17	1.378 (5)
C3—N2	1.319 (4)	C16—H16	0.9300
C3—N3	1.361 (4)	C17—C18	1.386 (5)
C3—C4	1.453 (5)	C17—H17	0.9300
C4—N1	1.339 (4)	C18—N6	1.327 (4)
C4—C5	1.380 (5)	C18—H18	0.9300
C5—C6	1.376 (5)	C19—C20	1.376 (4)
C5—H5	0.9300	C19—C24ⁱ	1.390 (4)
C6—C7	1.351 (5)	C20—C21	1.382 (5)
C6—H6	0.9300	C20—H20	0.9300
C7—C8	1.366 (5)	C21—C22	1.369 (5)
C7—H7	0.9300	C21—H21	0.9300
C8—N1	1.340 (4)	C22—C23	1.387 (5)
C8—H8	0.9300	C22—H22	0.9300
C9—N3	1.460 (4)	C23—C24ⁱ	1.388 (5)
C9—C24	1.517 (4)	C23—H23	0.9300
C9—H9A	0.9700	C24—C23ⁱ	1.388 (5)
C9—H9B	0.9700	C24—C19ⁱ	1.390 (4)
C10—N4	1.470 (4)	C25—N7	1.087 (5)
C10—C19	1.508 (4)	C25—S1	1.600 (6)
C10—H10A	0.9700	C25—S1'	1.761 (6)
C10—H10B	0.9700	C26—N8	1.143 (4)
C11—C12	1.342 (4)	C26—S2	1.617 (4)
C11—N4	1.372 (4)	N1—Cd1	2.523 (3)
C11—H11	0.9300	N2—Cd1	2.289 (3)
C12—N5	1.363 (4)	N5—Cd1	2.313 (3)
C12—H12	0.9300	N6—Cd1	2.420 (3)
C13—N5	1.317 (4)	N7—Cd1	2.238 (4)
C13—N4	1.352 (4)	N8—Cd1	2.291 (4)
C13—C14	1.473 (5)

C2—C1—N3	106.7 (3)	C17—C18—H18	118.6
C2—C1—H1	126.7	C20—C19—C24ⁱ	119.1 (3)
N3—C1—H1	126.7	C20—C19—C10	119.2 (3)
N2—C2—C1	110.2 (3)	C24ⁱ—C19—C10	121.8 (3)
N2—C2—H2	124.9	C19—C20—C21	121.6 (4)
C1—C2—H2	124.9	C19—C20—H20	119.2
N2—C3—N3	110.3 (3)	C21—C20—H20	119.2
N2—C3—C4	121.7 (3)	C22—C21—C20	119.2 (4)
N3—C3—C4	128.0 (3)	C22—C21—H21	120.4
N1—C4—C5	120.7 (4)	C20—C21—H21	120.4
N1—C4—C3	113.4 (3)	C21—C22—C23	120.3 (4)
C5—C4—C3	125.9 (4)	C21—C22—H22	119.9
C6—C5—C4	119.6 (4)	C23—C22—H22	119.9
C6—C5—H5	120.2	C22—C23—C24ⁱ	120.2 (4)
C4—C5—H5	120.2	C22—C23—H23	119.9
C7—C6—C5	119.8 (4)	C24ⁱ—C23—H23	119.9
C7—C6—H6	120.1	C23ⁱ—C24—C19ⁱ	119.6 (3)
C5—C6—H6	120.1	C23ⁱ—C24—C9	121.0 (3)
C6—C7—C8	117.8 (4)	C19ⁱ—C24—C9	119.4 (3)
C6—C7—H7	121.1	N7—C25—S1	167.8 (6)
C8—C7—H7	121.1	N7—C25—S1'	165.7 (5)
N1—C8—C7	123.8 (4)	S1—C25—S1'	26.29 (17)
N1—C8—H8	118.1	N8—C26—S2	178.6 (4)
C7—C8—H8	118.1	C4—N1—C8	118.0 (3)
N3—C9—C24	114.7 (3)	C4—N1—Cd1	112.7 (2)
N3—C9—H9A	108.6	C8—N1—Cd1	124.9 (2)
C24—C9—H9A	108.6	C3—N2—C2	106.5 (3)
N3—C9—H9B	108.6	C3—N2—Cd1	118.8 (2)
C24—C9—H9B	108.6	C2—N2—Cd1	134.5 (3)
H9A—C9—H9B	107.6	C3—N3—C1	106.4 (3)
N4—C10—C19	112.0 (3)	C3—N3—C9	130.5 (3)
N4—C10—H10A	109.2	C1—N3—C9	123.0 (3)
C19—C10—H10A	109.2	C13—N4—C11	105.6 (3)
N4—C10—H10B	109.2	C13—N4—C10	129.2 (3)
C19—C10—H10B	109.2	C11—N4—C10	124.7 (3)
H10A—C10—H10B	107.9	C13—N5—C12	105.7 (3)
C12—C11—N4	107.3 (3)	C13—N5—Cd1	115.6 (2)
C12—C11—H11	126.3	C12—N5—Cd1	134.0 (2)
N4—C11—H11	126.3	C18—N6—C14	118.5 (3)
C11—C12—N5	109.7 (3)	C18—N6—Cd1	125.0 (3)
C11—C12—H12	125.2	C14—N6—Cd1	116.2 (2)
N5—C12—H12	125.2	C25—N7—Cd1	132.4 (4)
N5—C13—N4	111.7 (3)	C26—N8—Cd1	156.1 (3)
N5—C13—C14	120.8 (3)	N7—Cd1—N2	93.92 (12)
N4—C13—C14	127.4 (3)	N7—Cd1—N8	95.98 (15)
N6—C14—C15	121.7 (3)	N2—Cd1—N8	91.91 (12)
N6—C14—C13	113.0 (3)	N7—Cd1—N5	154.04 (13)
C15—C14—C13	125.1 (3)	N2—Cd1—N5	111.75 (10)
C14—C15—C16	119.3 (3)	N8—Cd1—N5	87.30 (12)
C14—C15—H15	120.4	N7—Cd1—N6	85.78 (13)
C16—C15—H15	120.4	N2—Cd1—N6	151.01 (10)
C17—C16—C15	118.8 (4)	N8—Cd1—N6	116.98 (11)
C17—C16—H16	120.6	N5—Cd1—N6	69.97 (10)
C15—C16—H16	120.6	N7—Cd1—N1	94.16 (13)
C16—C17—C18	118.9 (4)	N2—Cd1—N1	68.00 (10)
C16—C17—H17	120.5	N8—Cd1—N1	158.07 (12)
C18—C17—H17	120.5	N5—Cd1—N1	92.03 (10)
N6—C18—C17	122.7 (4)	N6—Cd1—N1	83.09 (10)
N6—C18—H18	118.6

N3—C1—C2—N2	−0.7 (5)	C11—C12—N5—C13	−0.9 (4)
N2—C3—C4—N1	14.9 (5)	C11—C12—N5—Cd1	152.6 (3)
N3—C3—C4—N1	−163.3 (3)	C17—C18—N6—C14	−0.6 (5)
N2—C3—C4—C5	−163.2 (4)	C17—C18—N6—Cd1	172.5 (3)
N3—C3—C4—C5	18.5 (6)	C15—C14—N6—C18	3.4 (5)
N1—C4—C5—C6	5.2 (7)	C13—C14—N6—C18	179.7 (3)
C3—C4—C5—C6	−176.8 (4)	C15—C14—N6—Cd1	−170.3 (2)
C4—C5—C6—C7	−1.8 (8)	C13—C14—N6—Cd1	6.0 (4)
C5—C6—C7—C8	−2.8 (8)	S1—C25—N7—Cd1	−94 (2)
C6—C7—C8—N1	4.4 (7)	S1'—C25—N7—Cd1	98.3 (18)
N4—C11—C12—N5	−0.3 (4)	S2—C26—N8—Cd1	77 (17)
N5—C13—C14—N6	−21.0 (5)	C25—N7—Cd1—N2	−14.0 (6)
N4—C13—C14—N6	162.0 (3)	C25—N7—Cd1—N8	−106.4 (6)
N5—C13—C14—C15	155.2 (3)	C25—N7—Cd1—N5	157.5 (5)
N4—C13—C14—C15	−21.8 (5)	C25—N7—Cd1—N6	136.9 (6)
N6—C14—C15—C16	−3.6 (5)	C25—N7—Cd1—N1	54.1 (6)
C13—C14—C15—C16	−179.5 (3)	C3—N2—Cd1—N7	80.3 (3)
C14—C15—C16—C17	1.0 (5)	C2—N2—Cd1—N7	−94.0 (4)
C15—C16—C17—C18	1.6 (6)	C3—N2—Cd1—N8	176.4 (3)
C16—C17—C18—N6	−1.9 (6)	C2—N2—Cd1—N8	2.1 (4)
N4—C10—C19—C20	−108.1 (3)	C3—N2—Cd1—N5	−95.7 (3)
N4—C10—C19—C24ⁱ	71.8 (4)	C2—N2—Cd1—N5	90.0 (3)
C24ⁱ—C19—C20—C21	1.2 (5)	C3—N2—Cd1—N6	−8.1 (4)
C10—C19—C20—C21	−178.9 (3)	C2—N2—Cd1—N6	177.6 (3)
C19—C20—C21—C22	−0.2 (6)	C3—N2—Cd1—N1	−12.6 (2)
C20—C21—C22—C23	−0.4 (6)	C2—N2—Cd1—N1	173.1 (4)
C21—C22—C23—C24ⁱ	−0.1 (6)	C26—N8—Cd1—N7	−100.4 (9)
N3—C9—C24—C23ⁱ	−1.1 (5)	C26—N8—Cd1—N2	165.5 (9)
N3—C9—C24—C19ⁱ	−178.8 (3)	C26—N8—Cd1—N5	53.8 (9)
C5—C4—N1—C8	−3.8 (5)	C26—N8—Cd1—N6	−12.1 (10)
C3—C4—N1—C8	178.0 (3)	C26—N8—Cd1—N1	142.5 (8)
C5—C4—N1—Cd1	153.8 (3)	C13—N5—Cd1—N7	−36.8 (4)
C3—C4—N1—Cd1	−24.4 (4)	C12—N5—Cd1—N7	171.7 (3)
C7—C8—N1—C4	−1.1 (6)	C13—N5—Cd1—N2	134.1 (2)
C7—C8—N1—Cd1	−155.7 (3)	C12—N5—Cd1—N2	−17.4 (3)
N3—C3—N2—C2	−0.9 (4)	C13—N5—Cd1—N8	−134.9 (3)
C4—C3—N2—C2	−179.4 (3)	C12—N5—Cd1—N8	73.6 (3)
N3—C3—N2—Cd1	−176.6 (2)	C13—N5—Cd1—N6	−14.9 (2)
C4—C3—N2—Cd1	4.9 (4)	C12—N5—Cd1—N6	−166.4 (3)
C1—C2—N2—C3	0.9 (5)	C13—N5—Cd1—N1	67.0 (2)
C1—C2—N2—Cd1	175.7 (3)	C12—N5—Cd1—N1	−84.5 (3)
N2—C3—N3—C1	0.5 (4)	C18—N6—Cd1—N7	1.3 (3)
C4—C3—N3—C1	178.9 (3)	C14—N6—Cd1—N7	174.6 (3)
N2—C3—N3—C9	−179.1 (3)	C18—N6—Cd1—N2	91.8 (3)
C4—C3—N3—C9	−0.7 (6)	C14—N6—Cd1—N2	−95.0 (3)
C2—C1—N3—C3	0.1 (4)	C18—N6—Cd1—N8	−93.2 (3)
C2—C1—N3—C9	179.7 (3)	C14—N6—Cd1—N8	80.0 (3)
C24—C9—N3—C3	−91.2 (4)	C18—N6—Cd1—N5	−169.2 (3)
C24—C9—N3—C1	89.4 (4)	C14—N6—Cd1—N5	4.0 (2)
N5—C13—N4—C11	−2.0 (4)	C18—N6—Cd1—N1	96.1 (3)
C14—C13—N4—C11	175.2 (3)	C14—N6—Cd1—N1	−90.7 (2)
N5—C13—N4—C10	170.4 (3)	C4—N1—Cd1—N7	−72.4 (3)
C14—C13—N4—C10	−12.5 (6)	C8—N1—Cd1—N7	83.3 (3)
C12—C11—N4—C13	1.3 (4)	C4—N1—Cd1—N2	20.1 (2)
C12—C11—N4—C10	−171.4 (3)	C8—N1—Cd1—N2	175.9 (3)
C19—C10—N4—C13	−140.8 (3)	C4—N1—Cd1—N8	45.0 (4)
C19—C10—N4—C11	30.2 (5)	C8—N1—Cd1—N8	−159.3 (3)
N4—C13—N5—C12	1.8 (4)	C4—N1—Cd1—N5	132.8 (2)
C14—C13—N5—C12	−175.6 (3)	C8—N1—Cd1—N5	−71.4 (3)
N4—C13—N5—Cd1	−157.4 (2)	C4—N1—Cd1—N6	−157.6 (3)
C14—C13—N5—Cd1	25.2 (4)	C8—N1—Cd1—N6	−1.9 (3)

Symmetry code: (i) −x+2, −y, −z+1.

Experimental details

Crystal data
Chemical formula	[Cd₂(NCS)₄(C₂₄H₂₀N₆)₂]
M_r	1242.04
Crystal system, space group	Monoclinic, P2₁/n
Temperature (K)	293
a, b, c (Å)	10.1170 (5), 24.0740 (12), 10.723 (1)
β (°)	97.678 (1)
V (Å³)	2588.2 (3)
Z	2
Radiation type	Mo Kα
µ (mm⁻¹)	1.04
Crystal size (mm)	0.33 × 0.31 × 0.28

Data collection
Diffractometer	Bruker APEX CCD area-detector diffractometer
Absorption correction	Multi-scan (SADABS; Sheldrick, 1996)
T_min, T_max	0.717, 0.748
No. of measured, independent and observed [I > 2σ(I)] reflections	15880, 6112, 2967
R_int	0.050
(sin θ/λ)_max (Å⁻¹)	0.668

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.040, 0.079, 0.96
No. of reflections	6112
No. of parameters	333
H-atom treatment	H-atom parameters constrained
Δρ_max, Δρ_min (e Å⁻³)	0.70, −0.56

Computer programs: SMART (Bruker, 1997), SAINT (Bruker, 1999), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), DIAMOND (Brandenburg & Putz, 2008).

Selected bond lengths (Å) top

N1—Cd1	2.523 (3)	N6—Cd1	2.420 (3)
N2—Cd1	2.289 (3)	N7—Cd1	2.238 (4)
N5—Cd1	2.313 (3)	N8—Cd1	2.291 (4)

References

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