catena-Poly[[bis-(pyridine-κN)cadmium]-di-μ(2)-thio-cyanato-κN:S;κS:N].

The asymmetric unit of the title compound, [Cd(NCS)(2)(C(5)H(5)N)(2)](n), consists of two crystallographically independent Cd(II) cations, four thio-cyanato anions and four pyridine ligands. The Cd(II) atoms are each coordinated by four N atoms from two pyridine ligands and two thio-cyanato anions, each in a mutually cis orientation, and by two S atoms from two adjacent thio-cyanato anions within a slightly distorted octa-hedral coordination environment. The Cd(II) atoms are μ-1,3-bridged via the thio-cyanato anions into polymeric chains parallel to [001]. The Cd(II)⋯Cd(II) intra-chain separations range between 5.9688 (6) and 6.0195 (6) Å, whereas the shortest Cd(II)⋯Cd(II) inter-chain separations are 7.8272 (7) and 8.6312 (6) Å.

Related literature

For related structures see: Boeckmann & Näther (2010 ▶); Chen et al. (2005 ▶ ); Foner et al. (1975 ▶); Marsh et al. (2002 ▶); Porai-Koshits & Tishchenko (1960 ▶); Reller & Oswald (1986 ▶); Taniguchi et al. (1987 ▶); Zhu et al. (2008 ▶).

Experimental

Crystal data

[Cd(NCS)2(C5H5N)2]

M = 386.76

Triclinic,

a = 7.8272 (4) Å

b = 8.6242 (4) Å

c = 23.705 (1) Å

α = 84.890 (3)°

β = 89.520 (4)°

γ = 63.070 (3)°

V = 1420.06 (11) Å3

Z = 4

Mo Kα radiation

μ = 1.82 mm−1

T = 293 K

0.15 × 0.11 × 0.07 mm

Data collection

Stoe IPDS-2 diffractometer

Absorption correction: numerical (X-SHAPE and X-RED32; Stoe & Cie, 2008) ▶ T min = 0.779, T max = 0.874

21468 measured reflections

5998 independent reflections

4613 reflections with I > 2σ(I)

R int = 0.071

Refinement

R[F 2 > 2σ(F 2)] = 0.052

wR(F 2) = 0.083

S = 1.17

5998 reflections

343 parameters

H-atom parameters constrained

Δρmax = 0.60 e Å−3

Δρmin = −0.75 e Å−3

Data collection: X-AREA (Stoe & Cie, 2008) ▶; cell refinement: X-AREA ▶; data reduction: X-AREA ▶; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: XP in SHELXTL (Sheldrick, 2008 ▶) and DIAMOND (Brandenburg, 2011 ▶); software used to prepare material for publication: SHELXL97.

Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536811009871/bt5493sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536811009871/bt5493Isup2.hkl

Additional supplementary materials: crystallographic information; 3D view; checkCIF report

[Cd(NCS)2(C5H5N)2]	Z = 4
Mr = 386.76	F(000) = 760
Triclinic, P1	Dx = 1.809 Mg m−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 7.8272 (4) Å	Cell parameters from 21468 reflections
b = 8.6242 (4) Å	θ = 1.7–26.8°
c = 23.705 (1) Å	µ = 1.82 mm−1
α = 84.890 (3)°	T = 293 K
β = 89.520 (4)°	Needle, colourless
γ = 63.070 (3)°	0.15 × 0.11 × 0.07 mm
V = 1420.06 (11) Å3

Stoe IPDS-2 diffractometer	5998 independent reflections
Radiation source: fine-focus sealed tube	4613 reflections with I > 2σ(I)
graphite	Rint = 0.071
ω scans	θmax = 26.8°, θmin = 1.7°
Absorption correction: numerical (X-SHAPE and X-RED32; Stoe & Cie, 2008)	h = −9→9
Tmin = 0.779, Tmax = 0.874	k = −10→10
21468 measured reflections	l = −29→29

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)] = 0.052	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.083	H-atom parameters constrained
S = 1.17	w = 1/[σ2(Fo2) + (0.0176P)2 + 0.9412P] where P = (Fo2 + 2Fc2)/3
5998 reflections	(Δ/σ)max < 0.001
343 parameters	Δρmax = 0.60 e Å−3
0 restraints	Δρmin = −0.75 e Å−3

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.

	x	y	z	Uiso*/Ueq
Cd1	0.55905 (5)	0.97050 (4)	0.375033 (15)	0.03786 (11)
Cd2	0.44978 (6)	0.99144 (5)	0.125075 (15)	0.03970 (11)
S1	0.8352 (2)	0.93622 (19)	0.45431 (6)	0.0470 (3)
S3	0.2004 (2)	0.9601 (2)	0.20176 (6)	0.0542 (4)
S2	0.8141 (2)	0.9986 (2)	0.29930 (6)	0.0479 (3)
S4	0.1714 (2)	1.0203 (2)	0.04890 (7)	0.0542 (4)
N1	0.6266 (7)	1.0543 (6)	0.5514 (2)	0.0483 (11)
N3	0.3481 (7)	0.9946 (6)	0.3040 (2)	0.0501 (12)
N2	0.6584 (7)	0.9716 (6)	0.1968 (2)	0.0512 (12)
N11	0.4113 (6)	1.2780 (5)	0.37531 (19)	0.0424 (10)
N21	0.7184 (7)	0.6634 (5)	0.3729 (2)	0.0452 (11)
N31	0.2874 (7)	1.2985 (6)	0.1265 (2)	0.0494 (12)
N41	0.5944 (7)	0.6842 (6)	0.1253 (2)	0.0511 (12)
C1	0.7117 (7)	1.0078 (6)	0.5111 (2)	0.0371 (11)
C3	0.2885 (7)	0.9809 (6)	0.2618 (2)	0.0380 (11)
C2	0.7225 (7)	0.9828 (6)	0.2393 (2)	0.0382 (11)
C4	0.2834 (8)	1.0002 (6)	−0.0110 (2)	0.0386 (11)
C11	0.3248 (9)	1.3573 (7)	0.4204 (3)	0.0548 (15)
H11	0.3199	1.2890	0.4524	0.066*
C13	0.2505 (10)	1.6376 (7)	0.3758 (3)	0.0653 (18)
H13	0.1991	1.7580	0.3764	0.078*
C14	0.3353 (10)	1.5601 (8)	0.3289 (3)	0.0614 (17)
H14	0.3396	1.6272	0.2964	0.074*
C15	0.4150 (9)	1.3809 (7)	0.3299 (3)	0.0538 (14)
H15	0.4738	1.3290	0.2976	0.065*
C21	0.8169 (9)	0.5864 (7)	0.3292 (3)	0.0543 (15)
H21	0.8185	0.6566	0.2972	0.065*
C22	0.9167 (10)	0.4081 (8)	0.3286 (3)	0.0624 (17)
H22	0.9840	0.3597	0.2969	0.075*
C23	0.9157 (9)	0.3043 (8)	0.3745 (3)	0.0623 (17)
H23	0.9842	0.1835	0.3751	0.075*
C24	0.8136 (11)	0.3782 (8)	0.4199 (3)	0.0664 (18)
H24	0.8091	0.3092	0.4518	0.080*
C25	0.7165 (10)	0.5588 (7)	0.4175 (3)	0.0561 (15)
H25	0.6466	0.6094	0.4486	0.067*
C31	0.2529 (10)	1.3725 (8)	0.1749 (3)	0.0601 (16)
H31	0.3017	1.3017	0.2086	0.072*
C33	0.0767 (10)	1.6554 (8)	0.1281 (4)	0.0691 (19)
H33	0.0063	1.7757	0.1287	0.083*
C34	0.1113 (11)	1.5804 (8)	0.0782 (3)	0.075 (2)
H34	0.0647	1.6488	0.0439	0.090*
C35	0.2159 (10)	1.4025 (8)	0.0794 (3)	0.0636 (17)
H35	0.2377	1.3525	0.0453	0.076*
C41	0.6102 (10)	0.6087 (8)	0.0777 (3)	0.0619 (17)
H41	0.5715	0.6788	0.0435	0.074*
C42	0.6816 (11)	0.4304 (9)	0.0770 (3)	0.074 (2)
H42	0.6885	0.3819	0.0430	0.088*
C43	0.7418 (10)	0.3267 (8)	0.1266 (4)	0.0678 (19)
H43	0.7921	0.2061	0.1270	0.081*
C44	0.7273 (12)	0.4020 (9)	0.1756 (4)	0.075 (2)
H44	0.7653	0.3340	0.2102	0.090*
C45	0.6555 (10)	0.5800 (8)	0.1730 (3)	0.0624 (17)
H45	0.6494	0.6303	0.2066	0.075*
C32	0.1479 (12)	1.5493 (8)	0.1769 (4)	0.074 (2)
H32	0.1254	1.5965	0.2116	0.088*
C12	0.2420 (10)	1.5359 (8)	0.4219 (3)	0.0677 (19)
H12	0.1810	1.5863	0.4541	0.081*
N4	0.3589 (8)	0.9870 (7)	−0.0535 (2)	0.0531 (12)

	U11	U22	U33	U12	U13	U23
Cd1	0.0446 (2)	0.03687 (19)	0.0315 (2)	−0.01765 (16)	0.00348 (18)	−0.00516 (15)
Cd2	0.0456 (3)	0.0426 (2)	0.0309 (2)	−0.01997 (17)	0.00095 (18)	−0.00324 (16)
S1	0.0417 (8)	0.0603 (8)	0.0370 (8)	−0.0204 (6)	0.0045 (6)	−0.0103 (6)
S3	0.0585 (10)	0.0841 (10)	0.0350 (8)	−0.0451 (8)	0.0040 (7)	−0.0085 (7)
S2	0.0482 (8)	0.0707 (9)	0.0340 (8)	−0.0345 (7)	0.0035 (6)	−0.0085 (6)
S4	0.0474 (9)	0.0867 (10)	0.0348 (8)	−0.0355 (8)	0.0032 (7)	−0.0087 (7)
N1	0.050 (3)	0.062 (3)	0.039 (3)	−0.030 (2)	0.005 (2)	−0.007 (2)
N3	0.053 (3)	0.068 (3)	0.036 (3)	−0.033 (2)	0.001 (2)	−0.007 (2)
N2	0.051 (3)	0.069 (3)	0.037 (3)	−0.031 (2)	−0.003 (2)	−0.004 (2)
N11	0.042 (3)	0.043 (2)	0.039 (3)	−0.0169 (19)	−0.001 (2)	−0.0019 (18)
N21	0.052 (3)	0.040 (2)	0.043 (3)	−0.020 (2)	0.000 (2)	−0.0059 (19)
N31	0.052 (3)	0.044 (2)	0.050 (3)	−0.020 (2)	0.001 (2)	−0.003 (2)
N41	0.050 (3)	0.043 (2)	0.056 (3)	−0.018 (2)	0.003 (3)	−0.002 (2)
C1	0.038 (3)	0.033 (2)	0.040 (3)	−0.018 (2)	−0.003 (2)	0.003 (2)
C3	0.037 (3)	0.037 (2)	0.037 (3)	−0.014 (2)	0.006 (2)	−0.002 (2)
C2	0.035 (3)	0.037 (2)	0.042 (3)	−0.016 (2)	0.009 (2)	−0.001 (2)
C4	0.040 (3)	0.039 (2)	0.039 (3)	−0.019 (2)	−0.008 (2)	−0.001 (2)
C11	0.060 (4)	0.049 (3)	0.047 (3)	−0.017 (3)	0.007 (3)	−0.004 (2)
C13	0.064 (4)	0.034 (3)	0.086 (5)	−0.014 (3)	−0.007 (4)	0.001 (3)
C14	0.069 (4)	0.048 (3)	0.066 (4)	−0.028 (3)	−0.006 (3)	0.014 (3)
C15	0.057 (4)	0.052 (3)	0.048 (4)	−0.021 (3)	0.004 (3)	0.002 (2)
C21	0.063 (4)	0.049 (3)	0.050 (4)	−0.024 (3)	0.007 (3)	−0.009 (3)
C22	0.067 (4)	0.051 (3)	0.069 (5)	−0.023 (3)	0.011 (3)	−0.023 (3)
C23	0.055 (4)	0.044 (3)	0.082 (5)	−0.016 (3)	−0.006 (3)	−0.013 (3)
C24	0.089 (5)	0.045 (3)	0.059 (4)	−0.027 (3)	−0.006 (4)	0.005 (3)
C25	0.072 (4)	0.050 (3)	0.043 (3)	−0.024 (3)	0.002 (3)	−0.005 (2)
C31	0.071 (4)	0.051 (3)	0.054 (4)	−0.024 (3)	−0.005 (3)	−0.006 (3)
C33	0.066 (4)	0.046 (3)	0.093 (6)	−0.023 (3)	0.001 (4)	−0.008 (4)
C34	0.081 (5)	0.052 (4)	0.073 (5)	−0.018 (3)	−0.009 (4)	0.015 (3)
C35	0.074 (4)	0.055 (4)	0.052 (4)	−0.021 (3)	−0.001 (3)	−0.001 (3)
C41	0.075 (4)	0.048 (3)	0.052 (4)	−0.018 (3)	0.004 (3)	−0.007 (3)
C42	0.080 (5)	0.063 (4)	0.072 (5)	−0.025 (4)	0.010 (4)	−0.025 (4)
C43	0.062 (4)	0.048 (3)	0.090 (6)	−0.024 (3)	0.005 (4)	0.002 (3)
C44	0.091 (6)	0.058 (4)	0.068 (5)	−0.029 (4)	−0.006 (4)	0.012 (3)
C45	0.074 (5)	0.052 (3)	0.057 (4)	−0.026 (3)	−0.008 (3)	0.001 (3)
C32	0.093 (6)	0.050 (4)	0.074 (5)	−0.027 (4)	0.006 (4)	−0.019 (3)
C12	0.076 (5)	0.046 (3)	0.064 (5)	−0.011 (3)	0.004 (4)	−0.011 (3)
N4	0.054 (3)	0.076 (3)	0.035 (3)	−0.035 (2)	0.007 (2)	−0.008 (2)

Cd1—N3	2.298 (5)	C13—H13	0.9300
Cd1—N1i	2.317 (5)	C14—C15	1.378 (8)
Cd1—N11	2.365 (4)	C14—H14	0.9300
Cd1—N21	2.367 (4)	C15—H15	0.9300
Cd1—S2	2.7508 (15)	C21—C22	1.375 (8)
Cd1—S1	2.7715 (16)	C21—H21	0.9300
Cd2—N4ii	2.303 (5)	C22—C23	1.349 (10)
Cd2—N2	2.309 (5)	C22—H22	0.9300
Cd2—N41	2.363 (4)	C23—C24	1.361 (9)
Cd2—N31	2.366 (4)	C23—H23	0.9300
Cd2—S3	2.7416 (16)	C24—C25	1.385 (8)
Cd2—S4	2.7503 (17)	C24—H24	0.9300
S1—C1	1.647 (5)	C25—H25	0.9300
S3—C3	1.646 (6)	C31—C32	1.371 (9)
S2—C2	1.642 (6)	C31—H31	0.9300
S4—C4	1.643 (6)	C33—C32	1.360 (11)
N1—C1	1.156 (6)	C33—C34	1.365 (11)
N1—Cd1i	2.317 (5)	C33—H33	0.9300
N3—C3	1.144 (7)	C34—C35	1.371 (9)
N2—C2	1.159 (7)	C34—H34	0.9300
N11—C11	1.329 (7)	C35—H35	0.9300
N11—C15	1.342 (7)	C41—C42	1.379 (8)
N21—C21	1.326 (7)	C41—H41	0.9300
N21—C25	1.332 (7)	C42—C43	1.358 (11)
N31—C35	1.318 (8)	C42—H42	0.9300
N31—C31	1.329 (8)	C43—C44	1.360 (11)
N41—C45	1.324 (8)	C43—H43	0.9300
N41—C41	1.331 (8)	C44—C45	1.370 (9)
C4—N4	1.153 (7)	C44—H44	0.9300
C11—C12	1.378 (8)	C45—H45	0.9300
C11—H11	0.9300	C32—H32	0.9300
C13—C14	1.357 (10)	C12—H12	0.9300
C13—C12	1.360 (10)	N4—Cd2ii	2.303 (5)
N3—Cd1—N1i	95.37 (17)	C14—C13—H13	120.6
N3—Cd1—N11	90.26 (17)	C12—C13—H13	120.6
N1i—Cd1—N11	91.19 (16)	C13—C14—C15	119.2 (6)
N3—Cd1—N21	90.51 (17)	C13—C14—H14	120.4
N1i—Cd1—N21	91.07 (16)	C15—C14—H14	120.4
N11—Cd1—N21	177.54 (15)	N11—C15—C14	122.9 (6)
N3—Cd1—S2	92.60 (12)	N11—C15—H15	118.6
N1i—Cd1—S2	172.02 (13)	C14—C15—H15	118.6
N11—Cd1—S2	88.36 (11)	N21—C21—C22	123.3 (6)
N21—Cd1—S2	89.27 (12)	N21—C21—H21	118.3
N3—Cd1—S1	175.47 (12)	C22—C21—H21	118.3
N1i—Cd1—S1	89.01 (13)	C23—C22—C21	119.1 (6)
N11—Cd1—S1	90.83 (12)	C23—C22—H22	120.4
N21—Cd1—S1	88.23 (12)	C21—C22—H22	120.4
S2—Cd1—S1	83.03 (4)	C22—C23—C24	119.3 (6)
N4ii—Cd2—N2	94.30 (17)	C22—C23—H23	120.3
N4ii—Cd2—N41	91.31 (18)	C24—C23—H23	120.3
N2—Cd2—N41	91.26 (18)	C23—C24—C25	118.4 (6)
N4ii—Cd2—N31	91.68 (17)	C23—C24—H24	120.8
N2—Cd2—N31	90.34 (17)	C25—C24—H24	120.8
N41—Cd2—N31	176.50 (16)	N21—C25—C24	123.2 (6)
N4ii—Cd2—S3	174.04 (13)	N21—C25—H25	118.4
N2—Cd2—S3	91.52 (13)	C24—C25—H25	118.4
N41—Cd2—S3	87.27 (13)	N31—C31—C32	122.4 (7)
N31—Cd2—S3	89.57 (12)	N31—C31—H31	118.8
N4ii—Cd2—S4	92.06 (14)	C32—C31—H31	118.8
N2—Cd2—S4	173.51 (13)	C32—C33—C34	118.1 (6)
N41—Cd2—S4	89.88 (14)	C32—C33—H33	120.9
N31—Cd2—S4	88.19 (13)	C34—C33—H33	120.9
S3—Cd2—S4	82.16 (5)	C33—C34—C35	118.8 (7)
C1—S1—Cd1	103.53 (19)	C33—C34—H34	120.6
C3—S3—Cd2	101.98 (18)	C35—C34—H34	120.6
C2—S2—Cd1	101.04 (17)	N31—C35—C34	123.6 (6)
C4—S4—Cd2	101.36 (19)	N31—C35—H35	118.2
C1—N1—Cd1i	152.4 (4)	C34—C35—H35	118.2
C3—N3—Cd1	161.5 (4)	N41—C41—C42	122.6 (6)
C2—N2—Cd2	163.6 (4)	N41—C41—H41	118.7
C11—N11—C15	116.7 (5)	C42—C41—H41	118.7
C11—N11—Cd1	122.2 (4)	C43—C42—C41	119.1 (7)
C15—N11—Cd1	121.1 (4)	C43—C42—H42	120.5
C21—N21—C25	116.7 (5)	C41—C42—H42	120.5
C21—N21—Cd1	123.0 (4)	C42—C43—C44	119.0 (6)
C25—N21—Cd1	120.3 (4)	C42—C43—H43	120.5
C35—N31—C31	117.2 (5)	C44—C43—H43	120.5
C35—N31—Cd2	121.2 (4)	C43—C44—C45	118.7 (7)
C31—N31—Cd2	121.4 (4)	C43—C44—H44	120.7
C45—N41—C41	117.1 (5)	C45—C44—H44	120.7
C45—N41—Cd2	121.6 (4)	N41—C45—C44	123.6 (7)
C41—N41—Cd2	121.3 (4)	N41—C45—H45	118.2
N1—C1—S1	178.5 (4)	C44—C45—H45	118.2
N3—C3—S3	179.1 (5)	C33—C32—C31	119.8 (7)
N2—C2—S2	179.7 (5)	C33—C32—H32	120.1
N4—C4—S4	178.8 (5)	C31—C32—H32	120.1
N11—C11—C12	123.2 (6)	C13—C12—C11	119.2 (6)
N11—C11—H11	118.4	C13—C12—H12	120.4
C12—C11—H11	118.4	C11—C12—H12	120.4
C14—C13—C12	118.8 (5)	C4—N4—Cd2ii	162.1 (4)

Table 1

Selected bond angles (°)

N1—C1—S1	178.5 (4)
N3—C3—S3	179.1 (5)
N2—C2—S2	179.7 (5)
N4—C4—S4	178.8 (5)