Poly[tris­[μ2-2-(pyrazol-1-yl)pyrazine]hexa-μ1,3-thio­cyanato-tricadmium(II)]

Yang, L.Y.; Shi, J.M.

doi:10.1107/S1600536808032285

metal-organic compounds

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ISSN: 2056-9890

Volume 64| Part 11| November 2008| Page m1387

doi:10.1107/S1600536808032285

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Poly[tris[μ₂-2-(pyrazol-1-yl)pyrazine]hexa-μ_1,3-thiocyanato-tricadmium(II)]

Lin Yan Yang ^a and Jing Min Shi ^a ^*

^aDepartment of Chemistry, Shandong Normal University, Jinan 250014, People's Republic of China
^*Correspondence e-mail: shijingmin1955@yahoo.com.cn

(Received 26 September 2008; accepted 7 October 2008; online 11 October 2008)

The asymmetric unit of the title crystal structure, [Cd₃(NCS)₆(C₇H₆N₄)₂]_n, contains two independent Cd^II ions, one of which is located on a crystallographic inversion center. Each independent Cd^II ion is in a slightly distorted octahedral coordination environment, but the disortion from ideally octahedral is greater in the environment of the Cd^II ion on a general position. Both thiocyanate ligands act as bridges connecting independent Cd^II ions, and the 2-(pyrazol-1-yl)pyrazine ligands chelate one Cd^II ion in a bidentate mode while the remaining N atom of the pyrazine ring coordinates to a symmetry-related Cd^II ion, forming a two-dimensional structure parallel to (211).

Related literature

For background information, see: Shi, Sun, Liu et al. (2006 ); Shi, Sun, Zhang et al. (2006 ).

Experimental

Crystal data

[Cd₃(NCS)₆(C₇H₆N₄)₂]
M_r = 978.00
Triclinic, $[P \overline 1]$
a = 7.0309 (9) Å
b = 8.6178 (12) Å
c = 13.7373 (18) Å
α = 87.889 (2)°
β = 85.173 (2)°
γ = 68.060 (2)°
V = 769.32 (18) Å³
Z = 1
Mo Kα radiation
μ = 2.50 mm⁻¹
T = 298 (2) K
0.38 × 0.16 × 0.10 mm

Data collection

Bruker SMART APEX CCD diffractometer
Absorption correction: multi-scan (SADABS; Sheldrick, 1996 ) T_min = 0.450, T_max = 0.788
4043 measured reflections
2805 independent reflections
2625 reflections with I > 2σ(I)
R_int = 0.013

Refinement

R[F² > 2σ(F²)] = 0.022
wR(F²) = 0.056
S = 1.06
2805 reflections
196 parameters
H-atom parameters constrained
Δρ_max = 0.61 e Å⁻³
Δρ_min = −0.51 e Å⁻³

Table 1
Selected bond lengths (Å)

Cd1—N2	2.286 (3)
Cd1—N7ⁱ	2.426 (2)
Cd1—S2	2.6832 (8)
Cd2—N1ⁱⁱ	2.244 (2)
Cd2—N3	2.303 (3)
Cd2—N5	2.385 (2)
Cd2—N4	2.436 (2)
Cd2—S1	2.6603 (9)
Cd2—S3	2.7427 (8)
Symmetry codes: (i) x+1, y-1, z; (ii) -x+1, -y+1, -z+1.

Data collection: SMART (Bruker, 1997 ); cell refinement: SAINT (Bruker, 1997); 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.

Supporting information

Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536808032285/lh2704sup1.cif

Structure factors: contains datablock I. DOI: 10.1107/S1600536808032285/lh2704Isup2.hkl

checkCIF report

Comment top

For a considerable time, interest has focused on polymeric coordination compounds because such new coordination polymers may afford new materials with useful properties, such as catalytic activity, micro-porosity, electrical conductivity, non-linear optical activity and magnetic coupling behavior. The thiocyanide anion is a very common bridging ligand and many muti-nuclear complexes containing this ligand have been reported. Some of these complexes exhibit interesting magnetic coupling properties (Shi, Sun, Liu et al., 2006; Shi, Sun, Zhang et al., 2006)). The 2-(pyrazole-1-yl)-pyrazine molecule can act as a bridge ligand due to its structural character and up till now no crystal structures of complexes with this ligand have been reported. Under the motivation of preparing new coordination polymers containing mixed bridging ligands, we have synthesized the title coordination polymer and herein we report its crystal structure (I).

Fig. 1 shows the coordination around each independent Cd^II ion. Atom Cd1 is located on a crystallographic inversion center. In the crystal structure thiocyanade anions act as bridging ligands and connect symmetry related Cd^II ions [with Cd···Cd = 5.8122 (6)Å for Cd1···Cd2 and 5.7411 (7) Å for Cd2···Cd2ⁱⁱ; symmetry code: (ii) -x+1, -y+1, -z+1] forming an eight-membered ring which acts as a repeat unit of the structure in one-dimension [Fig. 2]. The 2-(pyrazole-1-yl)-pyrazine ligand functions as a tridentate bridging ligand and coordinates to symmetry related Cd^II ions [with a Cd···Cd separation of 7.6144 (7)Å] connecting the structure further into two-dimensions. Figure 2 also shows that in the two-dimensional structure there are two different types of rings formed by the 2-(pyrazole-1-yl)-pyrazine bridging ligand. An 18-membered ring consists of four Cd^II ions, two thiocyanato ligands and two 2-(pyrazole-1-yl)-pyrazine bridging ligands while a 26-membered ring consists of two 2-(pyrazole-1-yl)-pyrazine bridging ligands, four thiocyanade ligands and six Cd^II ions. The 18-membered rings and the 26-membered rings are arranged alternately in the two-dimensional structure.

Related literature top

For background information, see: Shi, Sun, Liu et al. (2006); Shi, Sun, Zhang et al. (2006).

Experimental top

7 ml 3-(pyrazole-2-yloxy)-pyridine (0.0365 g, 0.250 mmol) methanol solution, 7 ml C d(ClO₄)₂6H₂O (0.1048 g, 0.250 mmol) H₂O solution and 4 ml NaSCN (0.0405 g, 0.500 mmol) H₂O solution were mixed together and stirred for a few minutes. Colorless single crystals were obtained after allowing the filtrate to stand at room temperature for four months.

Computing details top

Data collection: SMART (Bruker, 1997); cell refinement: SAINT (Bruker, 1997); data reduction: SAINT (Bruker, 1997); 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).

Figures top

	Fig. 1. Coordination around the two independent Cd^II ions in (I) with the atom-numbering scheme. Displacement ellipsoids are drawn at the 30% probability level [symmetry codes: (i) x-1, y+1, z (ii) -x+1, -y+1, -z+1 (iii) -x+1, -y, -z (iv) x+1, y-1, z (v) -x, -y+1, -z].
	Fig. 2. Part of the two-dimensional sheet structure of (I).

Poly[tris[µ₂-2-(pyrazol-1-yl)pyrazine]hexa-µ_1,3-thiocyanato- tricadmium(II)] top

Crystal data top

[Cd₃(NCS)₆(C₇H₆N₄)₂]	Z = 1
M_r = 978.00	F(000) = 470
Triclinic, P1	D_x = 2.111 Mg m⁻³
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 7.0309 (9) Å	Cell parameters from 3404 reflections
b = 8.6178 (12) Å	θ = 2.6–28.2°
c = 13.7373 (18) Å	µ = 2.50 mm⁻¹
α = 87.889 (2)°	T = 298 K
β = 85.173 (2)°	Bar, colorless
γ = 68.060 (2)°	0.38 × 0.16 × 0.10 mm
V = 769.32 (18) Å³

Data collection top

Bruker SMART APEX CCD diffractometer	2805 independent reflections
Radiation source: fine-focus sealed tube	2625 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.013
ϕ and ω scans	θ_max = 25.5°, θ_min = 2.6°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −4→8
T_min = 0.450, T_max = 0.788	k = −10→10
4043 measured reflections	l = −15→16

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)] = 0.022	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.056	H-atom parameters constrained
S = 1.06	w = 1/[σ²(F_o²) + (0.0271P)² + 0.3586P] where P = (F_o² + 2F_c²)/3
2805 reflections	(Δ/σ)_max = 0.001
196 parameters	Δρ_max = 0.61 e Å⁻³
0 restraints	Δρ_min = −0.51 e Å⁻³

Crystal data top

[Cd₃(NCS)₆(C₇H₆N₄)₂]	γ = 68.060 (2)°
M_r = 978.00	V = 769.32 (18) Å³
Triclinic, P1	Z = 1
a = 7.0309 (9) Å	Mo Kα radiation
b = 8.6178 (12) Å	µ = 2.50 mm⁻¹
c = 13.7373 (18) Å	T = 298 K
α = 87.889 (2)°	0.38 × 0.16 × 0.10 mm
β = 85.173 (2)°

Data collection top

Bruker SMART APEX CCD diffractometer	2805 independent reflections
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	2625 reflections with I > 2σ(I)
T_min = 0.450, T_max = 0.788	R_int = 0.013
4043 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.022	0 restraints
wR(F²) = 0.056	H-atom parameters constrained
S = 1.06	Δρ_max = 0.61 e Å⁻³
2805 reflections	Δρ_min = −0.51 e Å⁻³
196 parameters

Special details top

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s 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
C1	0.0009 (4)	0.7101 (4)	0.49099 (19)	0.0358 (6)
H1	0.0564	0.6478	0.5456	0.043*
C2	−0.1423 (5)	0.8730 (4)	0.4948 (2)	0.0402 (7)
H2	−0.1990	0.9378	0.5502	0.048*
C3	−0.1821 (5)	0.9178 (4)	0.4006 (2)	0.0383 (7)
H3	−0.2725	1.0200	0.3788	0.046*
C4	−0.0578 (4)	0.7640 (3)	0.24350 (18)	0.0260 (5)
C5	0.1109 (5)	0.6225 (4)	0.1068 (2)	0.0381 (7)
H5	0.2239	0.5397	0.0758	0.046*
C6	−0.0462 (5)	0.7197 (4)	0.0532 (2)	0.0388 (7)
H6	−0.0368	0.7019	−0.0137	0.047*
C7	0.5004 (4)	0.6931 (3)	0.4694 (2)	0.0312 (6)
C8	0.2476 (4)	0.1598 (3)	0.21816 (19)	0.0309 (6)
C9	0.6045 (4)	0.3004 (4)	0.1046 (2)	0.0369 (7)
C13	−0.2187 (4)	0.8625 (3)	0.18960 (19)	0.0311 (6)
H13	−0.3319	0.9454	0.2206	0.037*
Cd1	0.5000	0.0000	0.0000	0.02922 (9)
Cd2	0.35673 (3)	0.47371 (2)	0.314014 (13)	0.02935 (8)
N1	0.5156 (4)	0.6693 (3)	0.55123 (18)	0.0419 (6)
N2	0.5526 (4)	0.2304 (3)	0.04926 (19)	0.0445 (6)
N3	0.2614 (4)	0.2620 (3)	0.26533 (18)	0.0438 (6)
N4	0.1055 (3)	0.6441 (3)	0.20341 (16)	0.0298 (5)
N5	0.0489 (3)	0.6539 (3)	0.40006 (16)	0.0311 (5)
N6	−0.0646 (3)	0.7848 (3)	0.34443 (15)	0.0292 (5)
N7	−0.2124 (3)	0.8392 (3)	0.09389 (16)	0.0325 (5)
S1	0.67535 (14)	0.40534 (14)	0.18169 (7)	0.0617 (3)
S2	0.22912 (12)	0.01127 (9)	0.15191 (5)	0.03591 (17)
S3	0.47355 (13)	0.73397 (10)	0.35252 (5)	0.04143 (19)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
C1	0.0406 (16)	0.0454 (16)	0.0255 (14)	−0.0200 (14)	−0.0055 (12)	0.0002 (12)
C2	0.0428 (17)	0.0477 (17)	0.0322 (15)	−0.0193 (14)	0.0024 (13)	−0.0120 (13)
C3	0.0397 (16)	0.0325 (15)	0.0388 (16)	−0.0084 (13)	−0.0025 (13)	−0.0082 (12)
C4	0.0233 (13)	0.0304 (13)	0.0244 (13)	−0.0100 (11)	−0.0017 (10)	0.0002 (10)
C5	0.0332 (15)	0.0398 (16)	0.0282 (14)	0.0017 (13)	−0.0024 (12)	−0.0046 (12)
C6	0.0380 (16)	0.0445 (16)	0.0243 (14)	−0.0040 (13)	−0.0039 (12)	−0.0001 (12)
C7	0.0316 (14)	0.0281 (13)	0.0344 (16)	−0.0105 (11)	−0.0082 (12)	−0.0009 (11)
C8	0.0312 (15)	0.0360 (15)	0.0247 (13)	−0.0121 (12)	−0.0023 (11)	0.0042 (12)
C9	0.0312 (15)	0.0371 (15)	0.0368 (16)	−0.0075 (13)	0.0061 (12)	−0.0059 (13)
C13	0.0250 (13)	0.0337 (14)	0.0285 (14)	−0.0036 (11)	−0.0035 (11)	0.0007 (11)
Cd1	0.02909 (16)	0.03095 (15)	0.02367 (15)	−0.00539 (12)	−0.00732 (11)	−0.00178 (11)
Cd2	0.02855 (12)	0.03169 (12)	0.02402 (12)	−0.00559 (9)	−0.00708 (8)	−0.00237 (8)
N1	0.0545 (16)	0.0386 (14)	0.0348 (14)	−0.0171 (12)	−0.0183 (12)	0.0057 (11)
N2	0.0539 (17)	0.0435 (15)	0.0377 (14)	−0.0203 (13)	0.0023 (12)	−0.0115 (12)
N3	0.0551 (17)	0.0472 (15)	0.0326 (13)	−0.0228 (13)	−0.0010 (12)	−0.0081 (12)
N4	0.0251 (11)	0.0327 (12)	0.0280 (12)	−0.0062 (10)	−0.0057 (9)	0.0008 (9)
N5	0.0288 (12)	0.0353 (12)	0.0266 (11)	−0.0088 (10)	−0.0045 (9)	0.0028 (9)
N6	0.0260 (11)	0.0327 (12)	0.0263 (11)	−0.0072 (9)	−0.0057 (9)	−0.0008 (9)
N7	0.0271 (12)	0.0367 (12)	0.0283 (12)	−0.0053 (10)	−0.0056 (10)	0.0032 (10)
S1	0.0419 (5)	0.0957 (7)	0.0566 (5)	−0.0359 (5)	0.0139 (4)	−0.0407 (5)
S2	0.0423 (4)	0.0402 (4)	0.0301 (4)	−0.0209 (3)	−0.0007 (3)	−0.0051 (3)
S3	0.0571 (5)	0.0523 (5)	0.0274 (4)	−0.0342 (4)	−0.0067 (3)	0.0023 (3)

Geometric parameters (Å, º) top

C1—N5	1.327 (3)	C9—N2	1.148 (4)
C1—C2	1.388 (4)	C9—S1	1.639 (3)
C1—H1	0.9300	C13—N7	1.332 (3)
C2—C3	1.359 (4)	C13—H13	0.9300
C2—H2	0.9300	Cd1—N2	2.286 (3)
C3—N6	1.357 (3)	Cd1—N2ⁱ	2.286 (3)
C3—H3	0.9300	Cd1—N7ⁱⁱ	2.426 (2)
C4—N4	1.319 (3)	Cd1—N7ⁱⁱⁱ	2.426 (2)
C4—C13	1.388 (4)	Cd1—S2ⁱ	2.6832 (8)
C4—N6	1.399 (3)	Cd1—S2	2.6832 (8)
C5—N4	1.342 (3)	Cd2—N1^iv	2.244 (2)
C5—C6	1.365 (4)	Cd2—N3	2.303 (3)
C5—H5	0.9300	Cd2—N5	2.385 (2)
C6—N7	1.331 (4)	Cd2—N4	2.436 (2)
C6—H6	0.9300	Cd2—S1	2.6603 (9)
C7—N1	1.142 (3)	Cd2—S3	2.7427 (8)
C7—S3	1.643 (3)	N1—Cd2^iv	2.244 (2)
C8—N3	1.150 (4)	N5—N6	1.364 (3)
C8—S2	1.647 (3)	N7—Cd1^v	2.426 (2)

N5—C1—C2	111.8 (3)	N7ⁱⁱ—Cd1—S2	91.66 (6)
N5—C1—H1	124.1	N7ⁱⁱⁱ—Cd1—S2	88.34 (6)
C2—C1—H1	124.1	S2ⁱ—Cd1—S2	180
C3—C2—C1	105.6 (3)	N1^iv—Cd2—N3	91.59 (9)
C3—C2—H2	127.2	N1^iv—Cd2—N5	93.71 (9)
C1—C2—H2	127.2	N3—Cd2—N5	102.07 (9)
N6—C3—C2	106.9 (3)	N1^iv—Cd2—N4	159.57 (9)
N6—C3—H3	126.6	N3—Cd2—N4	83.77 (9)
C2—C3—H3	126.6	N5—Cd2—N4	68.04 (7)
N4—C4—C13	122.2 (2)	N1^iv—Cd2—S1	105.57 (8)
N4—C4—N6	116.7 (2)	N3—Cd2—S1	94.46 (7)
C13—C4—N6	121.1 (2)	N5—Cd2—S1	154.21 (6)
N4—C5—C6	121.4 (3)	N4—Cd2—S1	94.63 (6)
N4—C5—H5	119.3	N1^iv—Cd2—S3	93.51 (7)
C6—C5—H5	119.3	N3—Cd2—S3	174.25 (7)
N7—C6—C5	121.9 (3)	N5—Cd2—S3	80.27 (6)
N7—C6—H6	119.0	N4—Cd2—S3	92.33 (6)
C5—C6—H6	119.0	S1—Cd2—S3	81.60 (3)
N1—C7—S3	178.1 (3)	C7—N1—Cd2^iv	156.4 (2)
N3—C8—S2	179.1 (3)	C9—N2—Cd1	151.9 (3)
N2—C9—S1	178.3 (3)	C8—N3—Cd2	160.7 (2)
N7—C13—C4	120.5 (2)	C4—N4—C5	116.7 (2)
N7—C13—H13	119.7	C4—N4—Cd2	116.51 (17)
C4—C13—H13	119.7	C5—N4—Cd2	126.65 (18)
N2—Cd1—N2ⁱ	180	C1—N5—N6	104.4 (2)
N2—Cd1—N7ⁱⁱ	85.94 (9)	C1—N5—Cd2	134.13 (19)
N2ⁱ—Cd1—N7ⁱⁱ	94.06 (9)	N6—N5—Cd2	112.89 (15)
N2—Cd1—N7ⁱⁱⁱ	94.06 (9)	C3—N6—N5	111.4 (2)
N2ⁱ—Cd1—N7ⁱⁱⁱ	85.94 (9)	C3—N6—C4	129.3 (2)
N7ⁱⁱ—Cd1—N7ⁱⁱⁱ	180	N5—N6—C4	119.2 (2)
N2—Cd1—S2ⁱ	86.38 (7)	C6—N7—C13	117.2 (2)
N2ⁱ—Cd1—S2ⁱ	93.62 (7)	C6—N7—Cd1^v	121.71 (18)
N7ⁱⁱ—Cd1—S2ⁱ	88.34 (6)	C13—N7—Cd1^v	120.98 (18)
N7ⁱⁱⁱ—Cd1—S2ⁱ	91.66 (6)	C9—S1—Cd2	98.65 (11)
N2—Cd1—S2	93.62 (7)	C8—S2—Cd1	101.07 (10)
N2ⁱ—Cd1—S2	86.38 (7)	C7—S3—Cd2	96.52 (10)

N5—C1—C2—C3	−0.3 (4)	S1—Cd2—N5—C1	−110.8 (3)
C1—C2—C3—N6	−0.3 (3)	S3—Cd2—N5—C1	−64.9 (3)
N4—C5—C6—N7	−0.5 (5)	N1^iv—Cd2—N5—N6	169.76 (17)
N4—C4—C13—N7	−0.5 (4)	N3—Cd2—N5—N6	−97.82 (18)
N6—C4—C13—N7	−178.6 (2)	N4—Cd2—N5—N6	−19.70 (16)
N7ⁱⁱ—Cd1—N2—C9	−30.1 (5)	S1—Cd2—N5—N6	30.9 (3)
N7ⁱⁱⁱ—Cd1—N2—C9	149.9 (5)	S3—Cd2—N5—N6	76.83 (17)
S2ⁱ—Cd1—N2—C9	−118.7 (5)	C2—C3—N6—N5	0.7 (3)
S2—Cd1—N2—C9	61.3 (5)	C2—C3—N6—C4	176.0 (3)
N1^iv—Cd2—N3—C8	−124.3 (8)	C1—N5—N6—C3	−0.9 (3)
N5—Cd2—N3—C8	141.6 (8)	Cd2—N5—N6—C3	−153.58 (19)
N4—Cd2—N3—C8	75.7 (8)	C1—N5—N6—C4	−176.7 (2)
S1—Cd2—N3—C8	−18.5 (8)	Cd2—N5—N6—C4	30.6 (3)
C13—C4—N4—C5	0.9 (4)	N4—C4—N6—C3	162.2 (3)
N6—C4—N4—C5	179.1 (3)	C13—C4—N6—C3	−19.5 (4)
C13—C4—N4—Cd2	−175.6 (2)	N4—C4—N6—N5	−22.8 (3)
N6—C4—N4—Cd2	2.7 (3)	C13—C4—N6—N5	155.5 (2)
C6—C5—N4—C4	−0.4 (4)	C5—C6—N7—C13	1.0 (5)
C6—C5—N4—Cd2	175.7 (2)	C5—C6—N7—Cd1^v	−176.2 (2)
N1^iv—Cd2—N4—C4	37.2 (3)	C4—C13—N7—C6	−0.5 (4)
N3—Cd2—N4—C4	114.9 (2)	C4—C13—N7—Cd1^v	176.70 (19)
N5—Cd2—N4—C4	9.15 (18)	N1^iv—Cd2—S1—C9	113.39 (13)
S1—Cd2—N4—C4	−151.14 (18)	N3—Cd2—S1—C9	20.49 (14)
S3—Cd2—N4—C4	−69.38 (19)	N5—Cd2—S1—C9	−109.59 (17)
N1^iv—Cd2—N4—C5	−138.9 (3)	N4—Cd2—S1—C9	−63.61 (13)
N3—Cd2—N4—C5	−61.2 (3)	S3—Cd2—S1—C9	−155.29 (12)
N5—Cd2—N4—C5	−166.9 (3)	N2—Cd1—S2—C8	−7.34 (12)
S1—Cd2—N4—C5	32.8 (2)	N2ⁱ—Cd1—S2—C8	172.66 (12)
S3—Cd2—N4—C5	114.6 (2)	N7ⁱⁱ—Cd1—S2—C8	78.70 (11)
C2—C1—N5—N6	0.7 (3)	N7ⁱⁱⁱ—Cd1—S2—C8	−101.30 (11)
C2—C1—N5—Cd2	144.6 (2)	N1^iv—Cd2—S3—C7	−19.29 (12)
N1^iv—Cd2—N5—C1	28.0 (3)	N5—Cd2—S3—C7	73.89 (11)
N3—Cd2—N5—C1	120.4 (3)	N4—Cd2—S3—C7	141.13 (11)
N4—Cd2—N5—C1	−161.5 (3)	S1—Cd2—S3—C7	−124.53 (11)

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

Experimental details

Crystal data
Chemical formula	[Cd₃(NCS)₆(C₇H₆N₄)₂]
M_r	978.00
Crystal system, space group	Triclinic, P1
Temperature (K)	298
a, b, c (Å)	7.0309 (9), 8.6178 (12), 13.7373 (18)
α, β, γ (°)	87.889 (2), 85.173 (2), 68.060 (2)
V (Å³)	769.32 (18)
Z	1
Radiation type	Mo Kα
µ (mm⁻¹)	2.50
Crystal size (mm)	0.38 × 0.16 × 0.10

Data collection
Diffractometer	Bruker SMART APEX CCD diffractometer
Absorption correction	Multi-scan (SADABS; Sheldrick, 1996)
T_min, T_max	0.450, 0.788
No. of measured, independent and observed [I > 2σ(I)] reflections	4043, 2805, 2625
R_int	0.013
(sin θ/λ)_max (Å⁻¹)	0.606

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.022, 0.056, 1.06
No. of reflections	2805
No. of parameters	196
H-atom treatment	H-atom parameters constrained
Δρ_max, Δρ_min (e Å⁻³)	0.61, −0.51

Computer programs: SMART (Bruker, 1997), SAINT (Bruker, 1997), SHELXTL (Sheldrick, 2008).

Selected geometric parameters (Å, º) top

Cd1—N2	2.286 (3)	Cd2—N5	2.385 (2)
Cd1—N7ⁱ	2.426 (2)	Cd2—N4	2.436 (2)
Cd1—S2	2.6832 (8)	Cd2—S1	2.6603 (9)
Cd2—N1ⁱⁱ	2.244 (2)	Cd2—S3	2.7427 (8)
Cd2—N3	2.303 (3)

N2—Cd1—N2ⁱⁱⁱ	180	N1ⁱⁱ—Cd2—N4	159.57 (9)
N2—Cd1—N7ⁱ	85.94 (9)	N3—Cd2—N4	83.77 (9)
N2—Cd1—N7^iv	94.06 (9)	N5—Cd2—N4	68.04 (7)
N2ⁱⁱⁱ—Cd1—N7^iv	85.94 (9)	N1ⁱⁱ—Cd2—S1	105.57 (8)
N7ⁱ—Cd1—N7^iv	180	N3—Cd2—S1	94.46 (7)
N2—Cd1—S2ⁱⁱⁱ	86.38 (7)	N5—Cd2—S1	154.21 (6)
N2—Cd1—S2	93.62 (7)	N4—Cd2—S1	94.63 (6)
N7ⁱ—Cd1—S2	91.66 (6)	N1ⁱⁱ—Cd2—S3	93.51 (7)
N7^iv—Cd1—S2	88.34 (6)	N3—Cd2—S3	174.25 (7)
S2ⁱⁱⁱ—Cd1—S2	180	N5—Cd2—S3	80.27 (6)
N1ⁱⁱ—Cd2—N3	91.59 (9)	N4—Cd2—S3	92.33 (6)
N1ⁱⁱ—Cd2—N5	93.71 (9)	S1—Cd2—S3	81.60 (3)
N3—Cd2—N5	102.07 (9)

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

References

Bruker (1997). SMART and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA. Google Scholar
Sheldrick, G. M. (1996). 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
Shi, J.-M., Sun, Y.-M., Liu, Z., Liu, L.-D., Shi, W. & Cheng, P. (2006). Dalton Trans. pp. 376–380. Web of Science CSD CrossRef Google Scholar
Shi, J.-M., Sun, Y.-M., Zhang, X., Yi, L., Cheng, P. & Liu, L.-D. (2006). J. Phys. Chem. A, 110, 7677–7681. Web of Science CSD CrossRef PubMed CAS Google Scholar