Tetra­kis(1-ethyl-1H-imidazole-κN3)bis­(thio­cyanato-κN)cadmium(II)

Li, R.-X.; Wu, Q.-Y.; Liu, F.-Q.

doi:10.1107/S1600536810004964

metal-organic compounds

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ISSN: 2056-9890

Volume 66| Part 3| March 2010| Page m290

doi:10.1107/S1600536810004964

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Tetrakis(1-ethyl-1H-imidazole-κN³)bis(thiocyanato-κN)cadmium(II)

Rong-Xun Li,^a ^* Qi-Ye Wu ^a and Fa-Qian Liu ^a

^aSchool of Materials Science and Engineering, University of Science and Technology Beijing, Beijing 100083, People's Republic of China
^*Correspondence e-mail: lirongxun163@163.com

(Received 8 February 2010; accepted 8 February 2010; online 13 February 2010)

The structure of the title compound, [Cd(NCS)₂(C₅H₈N₂)₄], consists of isolated molecules of [Cd(NCS)₂(Eim)₄] (Eim = 1-ethylimidazole), which contain a compressed octahedral CdN₆ chromophore. The NCS⁻ anions are trans and four N atoms from the 1-ethylimidazole ligands define the equatorial plane. The mean Cd—N(Eim) and Cd—N(NCS) distances are 2.334 (4) and 2.379 (5) Å, respectively. Weak C—H⋯N interactions contribute to the crystal packing stability.

Related literature

In the related cadmium compound [Cd(NCS)₂(1-vinylimidazole)₄], the Cd^II ions have a distorted octahedral environment, see: Liu et al. (2007 ).

Experimental

Crystal data

[Cd(NCS)₂(C₅H₈N₂)₄]
M_r = 613.13
Triclinic, $[P \overline 1]$
a = 9.0580 (18) Å
b = 13.532 (3) Å
c = 13.571 (3) Å
α = 69.45 (3)°
β = 70.88 (3)°
γ = 89.02 (3)°
V = 1462.6 (7) Å³
Z = 2
Mo Kα radiation
μ = 0.92 mm⁻¹
T = 293 K
0.30 × 0.30 × 0.20 mm

Data collection

Bruker SMART 1K CCD area-detector diffractometer
Absorption correction: multi-scan (SADABS; Sheldrick, 2004 ) T_min = 0.770, T_max = 0.838
6087 measured reflections
5708 independent reflections
4412 reflections with I > 2σ(I)
R_int = 0.024

Refinement

R[F² > 2σ(F²)] = 0.049
wR(F²) = 0.150
S = 1.00
5708 reflections
321 parameters
H-atom parameters constrained
Δρ_max = 0.87 e Å⁻³
Δρ_min = −0.85 e Å⁻³

Table 1
Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
C18—H18A⋯N1	0.93	2.81	3.324 (8)	116
C8—H8A⋯N2	0.93	2.72	3.279 (8)	119
C3—H3A⋯N5	0.93	2.97	3.346 (7)	106
C5—H5A⋯N1ⁱ	0.93	2.98	3.873 (8)	162
Symmetry code: (i) -x+1, -y+1, -z+2.

Data collection: SMART (Bruker, 2001 ); cell refinement: SAINT (Bruker, 2001); data reduction: SAINT; program(s) used to solve structure: SHELXTL (Sheldrick, 2008 ); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL and local programs.

Supporting information

Crystal structure: contains datablocks global, I. DOI: 10.1107/S1600536810004964/hg2644sup1.cif

Structure factors: contains datablock I. DOI: 10.1107/S1600536810004964/hg2644Isup2.hkl

checkCIF report

Comment top

The molecular structure of (I) is shown in Fig. 1. The Cd atom displays an octahedral coordination geometry, with six N atoms from two thiocyanate anions and four 1-ethylimidazole ligands. The equatorial plane of the complex is formed by four Cd—N(1-ethylimadazole) bonds with lengths ranging from 2.331 (4) to 2.339 (4) Å, and the axial positions are occupied by two N-bonded NCS groups [Cd—N(NCS) = 2.369 (5) and 2.389 (4) Å]. These values agree well with those observed in [Cd(NCS)₂(1-vinylimidazole)₄] (Liu et al., 2007). The values of the bond angles around cadmium are close to those expected for a regular octahedral geometry, the largest angular deviation being observed for the N3—Cd1—N9 angle [94.22 (12)°]. The thiocyanate ligands are almost linear. Weak C—H···N interactions contribute to the crystal packing stability.

In the corresponding cadmium compound [Cd(NCS)₂(1-vinylimidazole)₄] (Liu, et al., 2007), the Cd^II ions have a distorted octahedral environment.

Related literature top

In the corresponding cadmium compound [Cd(NCS)₂(1-vinylimidazole)₄], the Cd^II ions have a distorted octahedral environment, see: Liu et al. (2007).

Experimental top

The title compound was prepared by the reaction of 1-ethylimidazole (1.92 g, 20 mmol) with CdCl₂.0.5H₂O(1.14 g, 5 mmol) and potassium thiocyanate (0.98 g, 10 mmol) by means of hydrothermal synthesis in stainless-steel reactor with Teflon liner at 383 K for 24 h. Single crystals suitable for X-ray measurements were obtained by recrystallization from methanol at room temperature.

Computing details top

Data collection: SMART (Bruker, 2001); cell refinement: SAINT (Bruker, 2001); data reduction: SAINT (Bruker, 2001); program(s) used to solve structure: SHELXTL (Sheldrick, 2008); program(s) used to refine structure: SHELXTL (Sheldrick, 2008); molecular graphics: SHELXTL (Sheldrick, 2008); software used to prepare material for publication: SHELXTL (Sheldrick, 2008) and local programs.

Figures top

	Fig. 1. The structure of the title compound, showing 50% probability displacement ellipsoids and the atom-numbering scheme.
	Fig. 2. The packing of (I), viewed down the a axis.

Tetrakis(1-ethyl-1H-imidazole-κN³)bis(thiocyanato- κN)cadmium(II) top

Crystal data top

[Cd(NCS)₂(C₅H₈N₂)₄]	Z = 2
M_r = 613.13	F(000) = 628
Triclinic, P1	D_x = 1.392 Mg m⁻³
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 9.0580 (18) Å	Cell parameters from 3229 reflections
b = 13.532 (3) Å	θ = 1.6–26.0°
c = 13.571 (3) Å	µ = 0.92 mm⁻¹
α = 69.45 (3)°	T = 293 K
β = 70.88 (3)°	Block, colorless
γ = 89.02 (3)°	0.30 × 0.30 × 0.20 mm
V = 1462.6 (7) Å³

Data collection top

Bruker SMART 1K CCD area-detector diffractometer	5708 independent reflections
Radiation source: fine-focus sealed tube	4412 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.024
thin–slice ω scans	θ_max = 26.0°, θ_min = 1.6°
Absorption correction: multi-scan (SADABS; Sheldrick, 2004)	h = 0→11
T_min = 0.770, T_max = 0.838	k = −16→16
6087 measured reflections	l = −15→16

Refinement top

Refinement on F²	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F² > 2σ(F²)] = 0.049	H-atom parameters constrained
wR(F²) = 0.150	w = 1/[σ²(F_o²) + (0.1P)²] where P = (F_o² + 2F_c²)/3
S = 1.00	(Δ/σ)_max = 0.001
5708 reflections	Δρ_max = 0.87 e Å⁻³
321 parameters	Δρ_min = −0.85 e Å⁻³
0 restraints	Extinction correction: SHELXL, Fc^*=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4
Primary atom site location: structure-invariant direct methods	Extinction coefficient: 0.038 (3)

Crystal data top

[Cd(NCS)₂(C₅H₈N₂)₄]	γ = 89.02 (3)°
M_r = 613.13	V = 1462.6 (7) Å³
Triclinic, P1	Z = 2
a = 9.0580 (18) Å	Mo Kα radiation
b = 13.532 (3) Å	µ = 0.92 mm⁻¹
c = 13.571 (3) Å	T = 293 K
α = 69.45 (3)°	0.30 × 0.30 × 0.20 mm
β = 70.88 (3)°

Data collection top

Bruker SMART 1K CCD area-detector diffractometer	5708 independent reflections
Absorption correction: multi-scan (SADABS; Sheldrick, 2004)	4412 reflections with I > 2σ(I)
T_min = 0.770, T_max = 0.838	R_int = 0.024
6087 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.049	0 restraints
wR(F²) = 0.150	H-atom parameters constrained
S = 1.00	Δρ_max = 0.87 e Å⁻³
5708 reflections	Δρ_min = −0.85 e Å⁻³
321 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 > σ(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
Cd1	0.69564 (4)	0.74519 (2)	0.74788 (3)	0.05176 (18)
S1	0.8813 (2)	0.38753 (12)	0.83690 (15)	0.0894 (5)
S2	0.5096 (2)	1.10420 (12)	0.64503 (16)	0.0908 (5)
N7	0.9399 (5)	0.8103 (3)	0.7377 (3)	0.0619 (10)
N3	0.4588 (5)	0.6765 (3)	0.7552 (3)	0.0598 (10)
N5	0.8071 (5)	0.7265 (3)	0.5749 (3)	0.0589 (9)
N8	1.1286 (5)	0.8430 (3)	0.7960 (3)	0.0577 (9)
N4	0.2773 (5)	0.6417 (4)	0.6931 (4)	0.0695 (11)
N1	0.7430 (6)	0.5694 (4)	0.8445 (4)	0.0744 (12)
C1	0.7999 (5)	0.4933 (4)	0.8406 (4)	0.0549 (10)
N9	0.5902 (5)	0.7659 (3)	0.9200 (3)	0.0600 (9)
N2	0.6550 (6)	0.9207 (4)	0.6501 (4)	0.0780 (12)
C2	0.5964 (6)	0.9977 (4)	0.6467 (4)	0.0578 (11)
C13	0.9874 (6)	0.7894 (4)	0.8245 (4)	0.0640 (12)
H13A	0.9304	0.7433	0.8966	0.077*
N6	0.9110 (5)	0.7726 (3)	0.3931 (3)	0.0664 (11)
C20	0.5788 (7)	0.8579 (4)	0.9399 (5)	0.0712 (13)
H20A	0.5914	0.9255	0.8858	0.085*
C15	1.0593 (6)	0.8803 (4)	0.6491 (4)	0.0647 (12)
H15A	1.0593	0.9107	0.5761	0.078*
C18	0.5643 (6)	0.6902 (4)	1.0195 (4)	0.0661 (12)
H18A	0.5654	0.6183	1.0313	0.079*
C8	0.8485 (7)	0.8045 (4)	0.4788 (4)	0.0689 (13)
H8A	0.8359	0.8749	0.4707	0.083*
C10	0.8447 (7)	0.6377 (4)	0.5496 (4)	0.0682 (13)
H10A	0.8278	0.5687	0.6017	0.082*
C5	0.3418 (7)	0.6026 (4)	0.8429 (5)	0.0692 (13)
H5A	0.3398	0.5730	0.9164	0.083*
C14	1.1764 (6)	0.8981 (4)	0.6839 (4)	0.0668 (13)
H14A	1.2716	0.9401	0.6396	0.080*
C9	0.9098 (7)	0.6655 (4)	0.4379 (4)	0.0740 (15)
H9A	0.9465	0.6205	0.3990	0.089*
C4	0.2306 (7)	0.5801 (4)	0.8049 (5)	0.0761 (15)
H4A	0.1404	0.5323	0.8465	0.091*
C3	0.4137 (6)	0.6964 (4)	0.6684 (4)	0.0676 (13)
H3A	0.4709	0.7437	0.5970	0.081*
N10	0.5365 (5)	0.7290 (4)	1.1004 (3)	0.0689 (11)
C16	1.2126 (7)	0.8384 (5)	0.8732 (5)	0.0717 (14)
H16A	1.2021	0.7656	0.9242	0.086*
H16B	1.3235	0.8603	0.8305	0.086*
C6	0.1968 (8)	0.6455 (6)	0.6151 (6)	0.094 (2)
H6A	0.0907	0.6104	0.6573	0.113*
H6B	0.1893	0.7191	0.5738	0.113*
C19	0.5463 (7)	0.8359 (5)	1.0506 (5)	0.0770 (15)
H19A	0.5332	0.8849	1.0858	0.092*
C11	0.9731 (8)	0.8412 (5)	0.2743 (4)	0.0855 (18)
H11A	0.9749	0.7991	0.2291	0.103*
H11B	0.9032	0.8953	0.2593	0.103*
C7	0.2747 (9)	0.5958 (6)	0.5366 (6)	0.112 (2)
H7A	0.2365	0.6183	0.4749	0.168*
H7B	0.2535	0.5200	0.5733	0.168*
H7C	0.3860	0.6159	0.5094	0.168*
C17	1.1544 (10)	0.9058 (6)	0.9382 (6)	0.108 (2)
H17A	1.1984	0.8898	0.9968	0.162*
H17B	1.0418	0.8928	0.9706	0.162*
H17C	1.1846	0.9790	0.8901	0.162*
C21	0.5084 (9)	0.6655 (6)	1.2194 (5)	0.101 (2)
H21A	0.4195	0.6886	1.2659	0.121*
H21B	0.4825	0.5914	1.2336	0.121*
C22	0.6465 (10)	0.6764 (7)	1.2495 (7)	0.124 (3)
H22A	0.6231	0.6372	1.3280	0.186*
H22B	0.6743	0.7500	1.2332	0.186*
H22C	0.7327	0.6492	1.2071	0.186*
C12	1.1279 (9)	0.8917 (6)	0.2418 (6)	0.128 (3)
H12A	1.1616	0.9374	0.1643	0.192*
H12B	1.1989	0.8387	0.2524	0.192*
H12C	1.1272	0.9329	0.2868	0.192*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Cd1	0.0538 (2)	0.0523 (2)	0.0494 (2)	0.00817 (14)	−0.01671 (15)	−0.01999 (15)
S1	0.0938 (11)	0.0607 (8)	0.0959 (11)	0.0180 (8)	−0.0099 (9)	−0.0294 (8)
S2	0.1011 (12)	0.0581 (8)	0.1125 (12)	0.0222 (8)	−0.0405 (10)	−0.0274 (8)
N7	0.056 (2)	0.067 (2)	0.060 (2)	0.0033 (19)	−0.0172 (19)	−0.022 (2)
N3	0.060 (2)	0.061 (2)	0.060 (2)	0.0050 (19)	−0.0202 (19)	−0.0252 (19)
N5	0.065 (2)	0.061 (2)	0.051 (2)	0.0095 (19)	−0.0187 (18)	−0.0218 (18)
N8	0.055 (2)	0.064 (2)	0.056 (2)	0.0100 (18)	−0.0183 (18)	−0.0246 (19)
N4	0.059 (2)	0.088 (3)	0.074 (3)	0.008 (2)	−0.025 (2)	−0.042 (2)
N1	0.083 (3)	0.067 (3)	0.068 (3)	0.023 (2)	−0.024 (2)	−0.021 (2)
C1	0.054 (3)	0.051 (3)	0.046 (2)	−0.002 (2)	−0.0098 (19)	−0.0088 (19)
N9	0.059 (2)	0.065 (2)	0.057 (2)	0.0081 (18)	−0.0157 (18)	−0.0280 (19)
N2	0.092 (3)	0.064 (3)	0.080 (3)	0.023 (2)	−0.036 (3)	−0.024 (2)
C2	0.065 (3)	0.050 (3)	0.051 (2)	−0.002 (2)	−0.021 (2)	−0.008 (2)
C13	0.062 (3)	0.069 (3)	0.057 (3)	0.003 (2)	−0.021 (2)	−0.016 (2)
N6	0.081 (3)	0.064 (3)	0.051 (2)	0.000 (2)	−0.019 (2)	−0.0190 (19)
C20	0.081 (4)	0.064 (3)	0.070 (3)	0.010 (3)	−0.020 (3)	−0.030 (3)
C15	0.065 (3)	0.064 (3)	0.057 (3)	−0.001 (2)	−0.020 (2)	−0.013 (2)
C18	0.070 (3)	0.069 (3)	0.060 (3)	0.008 (2)	−0.022 (2)	−0.024 (3)
C8	0.096 (4)	0.054 (3)	0.056 (3)	0.010 (3)	−0.025 (3)	−0.021 (2)
C10	0.085 (4)	0.059 (3)	0.060 (3)	0.003 (3)	−0.023 (3)	−0.022 (2)
C5	0.075 (3)	0.061 (3)	0.068 (3)	0.005 (3)	−0.021 (3)	−0.021 (2)
C14	0.062 (3)	0.063 (3)	0.069 (3)	−0.004 (2)	−0.022 (3)	−0.017 (2)
C9	0.094 (4)	0.074 (4)	0.064 (3)	0.017 (3)	−0.026 (3)	−0.038 (3)
C4	0.069 (3)	0.071 (3)	0.080 (4)	−0.004 (3)	−0.018 (3)	−0.025 (3)
C3	0.056 (3)	0.083 (4)	0.063 (3)	0.004 (3)	−0.020 (2)	−0.028 (3)
N10	0.068 (3)	0.086 (3)	0.054 (2)	0.006 (2)	−0.019 (2)	−0.028 (2)
C16	0.067 (3)	0.079 (4)	0.083 (4)	0.014 (3)	−0.039 (3)	−0.034 (3)
C6	0.078 (4)	0.134 (6)	0.104 (5)	0.023 (4)	−0.046 (4)	−0.070 (5)
C19	0.086 (4)	0.082 (4)	0.074 (4)	0.015 (3)	−0.024 (3)	−0.044 (3)
C11	0.101 (5)	0.097 (4)	0.048 (3)	0.001 (4)	−0.019 (3)	−0.021 (3)
C7	0.123 (6)	0.141 (7)	0.108 (5)	0.023 (5)	−0.056 (5)	−0.072 (5)
C17	0.141 (7)	0.128 (6)	0.101 (5)	0.049 (5)	−0.075 (5)	−0.066 (5)
C21	0.114 (6)	0.134 (6)	0.051 (3)	0.016 (5)	−0.027 (3)	−0.030 (4)
C22	0.134 (7)	0.160 (8)	0.119 (6)	0.065 (6)	−0.075 (6)	−0.071 (6)
C12	0.121 (6)	0.144 (7)	0.087 (5)	−0.055 (5)	−0.006 (4)	−0.028 (5)

Geometric parameters (Å, º) top

Cd1—N3	2.311 (4)	C10—C9	1.345 (7)
Cd1—N9	2.331 (4)	C10—H10A	0.9300
Cd1—N5	2.334 (4)	C5—C4	1.354 (8)
Cd1—N7	2.339 (4)	C5—H5A	0.9300
Cd1—N2	2.370 (5)	C14—H14A	0.9300
Cd1—N1	2.389 (4)	C9—H9A	0.9300
S1—C1	1.608 (5)	C4—H4A	0.9300
S2—C2	1.627 (5)	C3—H3A	0.9300
N7—C13	1.322 (6)	N10—C19	1.356 (7)
N7—C15	1.377 (6)	N10—C21	1.474 (7)
N3—C3	1.310 (6)	C16—C17	1.460 (8)
N3—C5	1.383 (7)	C16—H16A	0.9700
N5—C8	1.296 (6)	C16—H16B	0.9700
N5—C10	1.371 (6)	C6—C7	1.442 (8)
N8—C13	1.350 (6)	C6—H6A	0.9700
N8—C14	1.357 (6)	C6—H6B	0.9700
N8—C16	1.467 (6)	C19—H19A	0.9300
N4—C3	1.331 (7)	C11—C12	1.429 (9)
N4—C4	1.371 (7)	C11—H11A	0.9700
N4—C6	1.457 (7)	C11—H11B	0.9700
N1—C1	1.154 (6)	C7—H7A	0.9600
N9—C18	1.326 (6)	C7—H7B	0.9600
N9—C20	1.359 (6)	C7—H7C	0.9600
N2—C2	1.154 (6)	C17—H17A	0.9600
C13—H13A	0.9300	C17—H17B	0.9600
N6—C8	1.332 (6)	C17—H17C	0.9600
N6—C9	1.359 (6)	C21—C22	1.462 (10)
N6—C11	1.467 (6)	C21—H21A	0.9700
C20—C19	1.354 (7)	C21—H21B	0.9700
C20—H20A	0.9300	C22—H22A	0.9600
C15—C14	1.350 (7)	C22—H22B	0.9600
C15—H15A	0.9300	C22—H22C	0.9600
C18—N10	1.328 (6)	C12—H12A	0.9600
C18—H18A	0.9300	C12—H12B	0.9600
C8—H8A	0.9300	C12—H12C	0.9600

N3—Cd1—N9	94.24 (14)	C10—C9—N6	106.3 (5)
N3—Cd1—N5	87.15 (14)	C10—C9—H9A	126.8
N9—Cd1—N5	178.61 (13)	N6—C9—H9A	126.8
N3—Cd1—N7	177.92 (13)	C5—C4—N4	106.5 (5)
N9—Cd1—N7	87.36 (14)	C5—C4—H4A	126.8
N5—Cd1—N7	91.26 (14)	N4—C4—H4A	126.8
N3—Cd1—N2	92.07 (17)	N3—C3—N4	112.9 (5)
N9—Cd1—N2	91.78 (16)	N3—C3—H3A	123.5
N5—Cd1—N2	88.03 (16)	N4—C3—H3A	123.5
N7—Cd1—N2	89.21 (17)	C18—N10—C19	106.4 (4)
N3—Cd1—N1	89.13 (16)	C18—N10—C21	125.2 (5)
N9—Cd1—N1	88.71 (15)	C19—N10—C21	128.3 (5)
N5—Cd1—N1	91.45 (15)	C17—C16—N8	112.9 (5)
N7—Cd1—N1	89.58 (16)	C17—C16—H16A	109.0
N2—Cd1—N1	178.67 (16)	N8—C16—H16A	109.0
C13—N7—C15	104.6 (4)	C17—C16—H16B	109.0
C13—N7—Cd1	124.5 (3)	N8—C16—H16B	109.0
C15—N7—Cd1	130.9 (3)	H16A—C16—H16B	107.8
C3—N3—C5	104.7 (4)	C7—C6—N4	113.2 (6)
C3—N3—Cd1	124.5 (3)	C7—C6—H6A	108.9
C5—N3—Cd1	130.6 (4)	N4—C6—H6A	108.9
C8—N5—C10	104.9 (4)	C7—C6—H6B	108.9
C8—N5—Cd1	124.6 (3)	N4—C6—H6B	108.9
C10—N5—Cd1	130.5 (3)	H6A—C6—H6B	107.7
C13—N8—C14	106.6 (4)	C20—C19—N10	107.0 (5)
C13—N8—C16	125.4 (4)	C20—C19—H19A	126.5
C14—N8—C16	128.0 (4)	N10—C19—H19A	126.5
C3—N4—C4	106.5 (4)	C12—C11—N6	112.7 (6)
C3—N4—C6	126.2 (5)	C12—C11—H11A	109.0
C4—N4—C6	127.3 (5)	N6—C11—H11A	109.0
C1—N1—Cd1	148.8 (4)	C12—C11—H11B	109.0
N1—C1—S1	178.7 (5)	N6—C11—H11B	109.0
C18—N9—C20	104.9 (4)	H11A—C11—H11B	107.8
C18—N9—Cd1	125.6 (3)	C6—C7—H7A	109.5
C20—N9—Cd1	127.8 (3)	C6—C7—H7B	109.5
C2—N2—Cd1	152.1 (4)	H7A—C7—H7B	109.5
N2—C2—S2	178.3 (5)	C6—C7—H7C	109.5
N7—C13—N8	112.0 (4)	H7A—C7—H7C	109.5
N7—C13—H13A	124.0	H7B—C7—H7C	109.5
N8—C13—H13A	124.0	C16—C17—H17A	109.5
C8—N6—C9	106.5 (4)	C16—C17—H17B	109.5
C8—N6—C11	126.1 (5)	H17A—C17—H17B	109.5
C9—N6—C11	127.4 (5)	C16—C17—H17C	109.5
C19—C20—N9	109.4 (5)	H17A—C17—H17C	109.5
C19—C20—H20A	125.3	H17B—C17—H17C	109.5
N9—C20—H20A	125.3	C22—C21—N10	111.3 (7)
C14—C15—N7	109.9 (5)	C22—C21—H21A	109.4
C14—C15—H15A	125.0	N10—C21—H21A	109.4
N7—C15—H15A	125.0	C22—C21—H21B	109.4
N9—C18—N10	112.2 (5)	N10—C21—H21B	109.4
N9—C18—H18A	123.9	H21A—C21—H21B	108.0
N10—C18—H18A	123.9	C21—C22—H22A	109.5
N5—C8—N6	112.6 (4)	C21—C22—H22B	109.5
N5—C8—H8A	123.7	H22A—C22—H22B	109.5
N6—C8—H8A	123.7	C21—C22—H22C	109.5
C9—C10—N5	109.6 (5)	H22A—C22—H22C	109.5
C9—C10—H10A	125.2	H22B—C22—H22C	109.5
N5—C10—H10A	125.2	C11—C12—H12A	109.5
C4—C5—N3	109.4 (5)	C11—C12—H12B	109.5
C4—C5—H5A	125.3	H12A—C12—H12B	109.5
N3—C5—H5A	125.3	C11—C12—H12C	109.5
C15—C14—N8	106.9 (5)	H12A—C12—H12C	109.5
C15—C14—H14A	126.6	H12B—C12—H12C	109.5
N8—C14—H14A	126.6

N3—Cd1—N7—C13	−103 (4)	N5—Cd1—N2—C2	163.7 (10)
N9—Cd1—N7—C13	36.8 (4)	N7—Cd1—N2—C2	−105.1 (10)
N5—Cd1—N7—C13	−143.4 (4)	N1—Cd1—N2—C2	−129 (6)
N2—Cd1—N7—C13	128.6 (4)	Cd1—N2—C2—S2	−23 (18)
N1—Cd1—N7—C13	−51.9 (4)	C15—N7—C13—N8	0.7 (6)
N3—Cd1—N7—C15	81 (4)	Cd1—N7—C13—N8	−175.8 (3)
N9—Cd1—N7—C15	−138.7 (4)	C14—N8—C13—N7	−2.3 (6)
N5—Cd1—N7—C15	41.1 (4)	C16—N8—C13—N7	179.1 (4)
N2—Cd1—N7—C15	−46.9 (4)	C18—N9—C20—C19	0.0 (6)
N1—Cd1—N7—C15	132.6 (4)	Cd1—N9—C20—C19	−165.4 (4)
N9—Cd1—N3—C3	142.9 (4)	C13—N7—C15—C14	1.2 (6)
N5—Cd1—N3—C3	−36.9 (4)	Cd1—N7—C15—C14	177.4 (3)
N7—Cd1—N3—C3	−77 (4)	C20—N9—C18—N10	0.4 (6)
N2—Cd1—N3—C3	51.0 (4)	Cd1—N9—C18—N10	166.2 (3)
N1—Cd1—N3—C3	−128.4 (4)	C10—N5—C8—N6	−0.4 (6)
N9—Cd1—N3—C5	−42.8 (4)	Cd1—N5—C8—N6	179.1 (3)
N5—Cd1—N3—C5	137.4 (4)	C9—N6—C8—N5	−0.1 (7)
N7—Cd1—N3—C5	97 (4)	C11—N6—C8—N5	−178.3 (5)
N2—Cd1—N3—C5	−134.7 (4)	C8—N5—C10—C9	0.7 (6)
N1—Cd1—N3—C5	45.9 (4)	Cd1—N5—C10—C9	−178.8 (4)
N3—Cd1—N5—C8	105.4 (4)	C3—N3—C5—C4	0.5 (6)
N9—Cd1—N5—C8	−69 (5)	Cd1—N3—C5—C4	−174.7 (4)
N7—Cd1—N5—C8	−76.0 (4)	N7—C15—C14—N8	−2.6 (6)
N2—Cd1—N5—C8	13.2 (4)	C13—N8—C14—C15	3.0 (6)
N1—Cd1—N5—C8	−165.6 (4)	C16—N8—C14—C15	−178.6 (5)
N3—Cd1—N5—C10	−75.3 (5)	N5—C10—C9—N6	−0.7 (7)
N9—Cd1—N5—C10	111 (5)	C8—N6—C9—C10	0.5 (6)
N7—Cd1—N5—C10	103.4 (5)	C11—N6—C9—C10	178.7 (5)
N2—Cd1—N5—C10	−167.4 (5)	N3—C5—C4—N4	−1.0 (6)
N1—Cd1—N5—C10	13.8 (5)	C3—N4—C4—C5	1.0 (6)
N3—Cd1—N1—C1	95.1 (8)	C6—N4—C4—C5	179.7 (5)
N9—Cd1—N1—C1	−170.6 (9)	C5—N3—C3—N4	0.2 (6)
N5—Cd1—N1—C1	8.0 (9)	Cd1—N3—C3—N4	175.7 (3)
N7—Cd1—N1—C1	−83.3 (8)	C4—N4—C3—N3	−0.8 (6)
N2—Cd1—N1—C1	−59 (6)	C6—N4—C3—N3	−179.4 (5)
Cd1—N1—C1—S1	122 (22)	N9—C18—N10—C19	−0.6 (6)
N3—Cd1—N9—C18	82.4 (4)	N9—C18—N10—C21	−178.0 (5)
N5—Cd1—N9—C18	−103 (5)	C13—N8—C16—C17	−80.3 (7)
N7—Cd1—N9—C18	−96.3 (4)	C14—N8—C16—C17	101.5 (7)
N2—Cd1—N9—C18	174.6 (4)	C3—N4—C6—C7	70.8 (9)
N1—Cd1—N9—C18	−6.7 (4)	C4—N4—C6—C7	−107.5 (7)
N3—Cd1—N9—C20	−115.1 (4)	N9—C20—C19—N10	−0.3 (7)
N5—Cd1—N9—C20	59 (5)	C18—N10—C19—C20	0.5 (6)
N7—Cd1—N9—C20	66.2 (4)	C21—N10—C19—C20	177.9 (6)
N2—Cd1—N9—C20	−22.9 (4)	C8—N6—C11—C12	79.8 (9)
N1—Cd1—N9—C20	155.9 (4)	C9—N6—C11—C12	−98.2 (8)
N3—Cd1—N2—C2	76.6 (10)	C18—N10—C21—C22	104.3 (7)
N9—Cd1—N2—C2	−17.7 (10)	C19—N10—C21—C22	−72.6 (9)

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
C18—H18A···N1	0.93	2.81	3.324 (8)	116
C8—H8A···N2	0.93	2.72	3.279 (8)	119
C3—H3A···N5	0.93	2.97	3.346 (7)	106
C5—H5A···N1ⁱ	0.93	2.98	3.873 (8)	162

Symmetry code: (i) −x+1, −y+1, −z+2.

Experimental details

Crystal data
Chemical formula	[Cd(NCS)₂(C₅H₈N₂)₄]
M_r	613.13
Crystal system, space group	Triclinic, P1
Temperature (K)	293
a, b, c (Å)	9.0580 (18), 13.532 (3), 13.571 (3)
α, β, γ (°)	69.45 (3), 70.88 (3), 89.02 (3)
V (Å³)	1462.6 (7)
Z	2
Radiation type	Mo Kα
µ (mm⁻¹)	0.92
Crystal size (mm)	0.30 × 0.30 × 0.20

Data collection
Diffractometer	Bruker SMART 1K CCD area-detector diffractometer
Absorption correction	Multi-scan (SADABS; Sheldrick, 2004)
T_min, T_max	0.770, 0.838
No. of measured, independent and observed [I > 2σ(I)] reflections	6087, 5708, 4412
R_int	0.024
(sin θ/λ)_max (Å⁻¹)	0.616

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.049, 0.150, 1.00
No. of reflections	5708
No. of parameters	321
H-atom treatment	H-atom parameters constrained
Δρ_max, Δρ_min (e Å⁻³)	0.87, −0.85

Computer programs: SMART (Bruker, 2001), SAINT (Bruker, 2001), SHELXTL (Sheldrick, 2008) and local programs.

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
C18—H18A···N1	0.93	2.814	3.324 (8)	116
C8—H8A···N2	0.93	2.722	3.279 (8)	119
C3—H3A···N5	0.93	2.973	3.346 (7)	106
C5—H5A···N1ⁱ	0.93	2.978	3.873 (8)	162

Symmetry code: (i) −x+1, −y+1, −z+2.

Acknowledgements

This work was supported by the NSF of China (No. 20871072) and the Doctoral Science Foundation of Shandong Province (No. 2007BS04023).

References

Bruker (2001). SMART and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA. Google Scholar
Liu, G. Y., Chen, H. N., Liu, F. Q., Li, S. X., Li, R. X. & Huang, S. Y. (2007). Chin. J. Inorg. Chem. 23, 1085–1088. CAS Google Scholar
Sheldrick, G. M. (2004). SADABS. University of Göttingen, Germany. Google Scholar
Sheldrick, G. M. (2008). Acta Cryst. A64, 112–122. Web of Science CrossRef CAS IUCr Journals Google Scholar