catena-Poly[[{N,N-dimethyl-N'-[1-(pyridin-2-yl)ethyl-idene]ethane-1,2-diamine-κN,N',N''}(thio-cyanato-κN)cadmium]-μ-thio-cyanato-κS:N].

In the title compound, [Cd(NCS)(2)(C(11)H(17)N(3))](n), the Cd(II) atom is octa-hedrally coordinated by the N,N',N''-tridentate Schiff base ligand and one terminal thio-cyanate N atom. Two trans-N:S-bridging thio-cyanates complete the N(5)S donor set around the Cd atom. In the crystal, adjacent Cd(II) ions are linked by the thio-cyanate N:S-bridges into polymeric chains along the c axis.

Related literature

For the structures of some cadmium thio­cyanate complexes with nitro­gen-based ligands, see: Banerjee et al. (2005 ▶). For a singly bridged cadmium thio­cyanate complex, see: Bose et al. (2004 ▶). For a triply bridged cadmium thio­cyanate complex, see: Chen et al. (2002 ▶). For an S-bound terminal thio­cyanate cadmium complex, see: Nfor et al. (2006 ▶).

Experimental

Crystal data

[Cd(NCS)2(C11H17N3)]

M = 419.84

Monoclinic,

a = 14.602 (2) Å

b = 9.5827 (14) Å

c = 12.8714 (19) Å

β = 107.483 (2)°

V = 1717.9 (4) Å3

Z = 4

Mo Kα radiation

μ = 1.51 mm−1

T = 100 K

0.35 × 0.29 × 0.08 mm

Data collection

Bruker APEXII CCD diffractometer

Absorption correction: multi-scan (SADABS; Sheldrick, 1996 ▶) T min = 0.619, T max = 0.889

19975 measured reflections

3756 independent reflections

3298 reflections with I > 2σ(I)

R int = 0.047

Refinement

R[F 2 > 2σ(F 2)] = 0.023

wR(F 2) = 0.056

S = 1.07

3756 reflections

193 parameters

H-atom parameters constrained

Δρmax = 0.54 e Å−3

Δρmin = −0.73 e Å−3

Data collection: APEX2 (Bruker, 2007 ▶); cell refinement: SAINT (Bruker, 2007 ▶); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: X-SEED (Barbour, 2001 ▶); software used to prepare material for publication: SHELXL97 and publCIF (Westrip, 2010 ▶).

Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536811010063/om2412sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536811010063/om2412Isup2.hkl

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

[Cd(NCS)2(C11H17N3)]	F(000) = 840
Mr = 419.84	Dx = 1.623 Mg m−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 9975 reflections
a = 14.602 (2) Å	θ = 2.6–31.2°
b = 9.5827 (14) Å	µ = 1.51 mm−1
c = 12.8714 (19) Å	T = 100 K
β = 107.483 (2)°	Needle, colorless
V = 1717.9 (4) Å3	0.35 × 0.29 × 0.08 mm
Z = 4

Bruker APEXII CCD diffractometer	3756 independent reflections
Radiation source: fine-focus sealed tube	3298 reflections with I > 2σ(I)
graphite	Rint = 0.047
φ and ω scans	θmax = 27.0°, θmin = 2.7°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −18→18
Tmin = 0.619, Tmax = 0.889	k = −12→12
19975 measured reflections	l = −16→16

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)] = 0.023	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.056	H-atom parameters constrained
S = 1.07	w = 1/[σ2(Fo2) + (0.0162P)2 + 1.0805P] where P = (Fo2 + 2Fc2)/3
3756 reflections	(Δ/σ)max = 0.001
193 parameters	Δρmax = 0.54 e Å−3
0 restraints	Δρmin = −0.72 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	0.234091 (10)	0.221072 (15)	0.070761 (11)	0.01927 (6)
S1	0.37258 (4)	−0.22496 (6)	0.01149 (6)	0.03326 (14)
S2	0.23783 (5)	0.02652 (6)	0.23222 (5)	0.03374 (15)
N1	0.07134 (13)	0.27035 (18)	0.05811 (14)	0.0217 (4)
N2	0.22324 (12)	0.41643 (18)	0.17479 (13)	0.0208 (4)
N3	0.39458 (13)	0.30157 (18)	0.14777 (15)	0.0234 (4)
N4	0.26943 (14)	0.0221 (2)	−0.00030 (15)	0.0279 (4)
N5	0.20178 (16)	0.3205 (2)	−0.09914 (16)	0.0353 (5)
C1	−0.00422 (17)	0.2001 (2)	−0.00390 (18)	0.0265 (5)
H1	0.0067	0.1264	−0.0481	0.032*
C2	−0.09807 (18)	0.2296 (2)	−0.0070 (2)	0.0307 (5)
H2	−0.1502	0.1779	−0.0527	0.037*
C3	−0.11374 (16)	0.3359 (3)	0.05798 (19)	0.0298 (5)
H3	−0.1770	0.3575	0.0589	0.036*
C4	−0.03583 (16)	0.4107 (2)	0.12192 (18)	0.0271 (5)
H4	−0.0452	0.4844	0.1671	0.033*
C5	0.05605 (15)	0.3770 (2)	0.11946 (16)	0.0210 (4)
C6	0.14267 (15)	0.4573 (2)	0.18289 (16)	0.0212 (4)
C7	0.12885 (17)	0.5799 (2)	0.25002 (18)	0.0288 (5)
H7A	0.1180	0.5461	0.3172	0.043*
H7B	0.0732	0.6345	0.2082	0.043*
H7C	0.1864	0.6388	0.2683	0.043*
C8	0.31469 (16)	0.4832 (2)	0.23056 (18)	0.0255 (5)
H8A	0.3129	0.5220	0.3012	0.031*
H8B	0.3272	0.5605	0.1857	0.031*
C9	0.39357 (16)	0.3735 (2)	0.24905 (17)	0.0257 (5)
H9A	0.4566	0.4190	0.2817	0.031*
H9B	0.3846	0.3035	0.3017	0.031*
C10	0.42503 (18)	0.3962 (2)	0.0739 (2)	0.0310 (5)
H10A	0.4891	0.4329	0.1112	0.047*
H10B	0.3794	0.4736	0.0527	0.047*
H10C	0.4268	0.3447	0.0087	0.047*
C11	0.46237 (17)	0.1834 (3)	0.1762 (2)	0.0332 (5)
H11A	0.4639	0.1353	0.1096	0.050*
H11B	0.4415	0.1181	0.2232	0.050*
H11C	0.5267	0.2182	0.2148	0.050*
C12	0.31368 (15)	−0.0797 (2)	0.00673 (16)	0.0226 (4)
C13	0.21670 (16)	0.1178 (2)	0.33052 (17)	0.0260 (5)

	U11	U22	U33	U12	U13	U23
Cd1	0.02395 (9)	0.01941 (9)	0.01697 (9)	0.00128 (6)	0.01000 (6)	−0.00108 (5)
S1	0.0287 (3)	0.0286 (3)	0.0440 (4)	0.0061 (2)	0.0131 (3)	0.0010 (3)
S2	0.0595 (4)	0.0236 (3)	0.0247 (3)	0.0007 (3)	0.0226 (3)	0.0017 (2)
N1	0.0258 (9)	0.0225 (9)	0.0191 (9)	−0.0010 (7)	0.0103 (7)	0.0004 (7)
N2	0.0246 (9)	0.0216 (9)	0.0181 (8)	0.0009 (7)	0.0092 (7)	−0.0013 (7)
N3	0.0233 (9)	0.0225 (9)	0.0267 (10)	0.0032 (7)	0.0110 (8)	0.0003 (7)
N4	0.0385 (11)	0.0240 (10)	0.0254 (10)	0.0025 (8)	0.0160 (8)	−0.0052 (8)
N5	0.0485 (13)	0.0398 (12)	0.0220 (10)	0.0145 (10)	0.0175 (9)	0.0068 (9)
C1	0.0308 (12)	0.0250 (12)	0.0246 (11)	−0.0028 (9)	0.0096 (9)	−0.0011 (9)
C2	0.0286 (12)	0.0326 (13)	0.0298 (12)	−0.0068 (10)	0.0071 (10)	0.0041 (10)
C3	0.0244 (11)	0.0348 (13)	0.0327 (12)	0.0014 (10)	0.0120 (10)	0.0065 (10)
C4	0.0271 (12)	0.0297 (12)	0.0273 (11)	0.0035 (9)	0.0123 (9)	0.0021 (9)
C5	0.0262 (11)	0.0226 (10)	0.0163 (9)	0.0013 (8)	0.0094 (8)	0.0035 (8)
C6	0.0287 (11)	0.0216 (10)	0.0145 (9)	0.0033 (8)	0.0084 (8)	0.0030 (8)
C7	0.0305 (12)	0.0306 (12)	0.0253 (11)	0.0066 (10)	0.0084 (9)	−0.0062 (9)
C8	0.0270 (11)	0.0263 (11)	0.0252 (11)	−0.0034 (9)	0.0109 (9)	−0.0066 (9)
C9	0.0240 (11)	0.0285 (12)	0.0239 (11)	−0.0020 (9)	0.0061 (9)	−0.0008 (9)
C10	0.0355 (13)	0.0274 (12)	0.0374 (13)	−0.0006 (10)	0.0220 (11)	0.0000 (10)
C11	0.0263 (12)	0.0304 (12)	0.0412 (14)	0.0079 (10)	0.0078 (10)	0.0026 (11)
C12	0.0239 (11)	0.0280 (11)	0.0182 (10)	−0.0064 (9)	0.0097 (8)	−0.0032 (8)
C13	0.0318 (12)	0.0282 (11)	0.0187 (10)	−0.0093 (9)	0.0087 (9)	0.0006 (9)

Cd1—N4	2.2406 (18)	C3—C4	1.387 (3)
Cd1—N5	2.3008 (19)	C3—H3	0.9500
Cd1—N2	2.3345 (17)	C4—C5	1.390 (3)
Cd1—N1	2.3801 (18)	C4—H4	0.9500
Cd1—N3	2.3820 (19)	C5—C6	1.496 (3)
Cd1—S2	2.7803 (6)	C6—C7	1.507 (3)
S1—C12	1.628 (2)	C7—H7A	0.9800
S2—C13	1.642 (2)	C7—H7B	0.9800
N1—C1	1.333 (3)	C7—H7C	0.9800
N1—C5	1.351 (3)	C8—C9	1.524 (3)
N2—C6	1.274 (3)	C8—H8A	0.9900
N2—C8	1.460 (3)	C8—H8B	0.9900
N3—C10	1.475 (3)	C9—H9A	0.9900
N3—C11	1.476 (3)	C9—H9B	0.9900
N3—C9	1.479 (3)	C10—H10A	0.9800
N4—C12	1.159 (3)	C10—H10B	0.9800
N5—C13i	1.155 (3)	C10—H10C	0.9800
C1—C2	1.388 (3)	C11—H11A	0.9800
C1—H1	0.9500	C11—H11B	0.9800
C2—C3	1.380 (3)	C11—H11C	0.9800
C2—H2	0.9500	C13—N5ii	1.155 (3)
N4—Cd1—N5	88.34 (7)	C3—C4—H4	120.3
N4—Cd1—N2	168.52 (7)	C5—C4—H4	120.3
N5—Cd1—N2	100.55 (7)	N1—C5—C4	121.3 (2)
N4—Cd1—N1	119.25 (7)	N1—C5—C6	116.56 (18)
N5—Cd1—N1	86.41 (7)	C4—C5—C6	122.14 (19)
N2—Cd1—N1	69.01 (6)	N2—C6—C5	116.59 (18)
N4—Cd1—N3	97.29 (7)	N2—C6—C7	124.9 (2)
N5—Cd1—N3	99.00 (7)	C5—C6—C7	118.48 (18)
N2—Cd1—N3	74.30 (6)	C6—C7—H7A	109.5
N1—Cd1—N3	143.28 (6)	C6—C7—H7B	109.5
N4—Cd1—S2	77.26 (5)	H7A—C7—H7B	109.5
N5—Cd1—S2	160.16 (6)	C6—C7—H7C	109.5
N2—Cd1—S2	95.65 (4)	H7A—C7—H7C	109.5
N1—Cd1—S2	88.81 (4)	H7B—C7—H7C	109.5
N3—Cd1—S2	96.33 (5)	N2—C8—C9	108.16 (17)
C13—S2—Cd1	104.63 (8)	N2—C8—H8A	110.1
C1—N1—C5	118.65 (19)	C9—C8—H8A	110.1
C1—N1—Cd1	124.79 (15)	N2—C8—H8B	110.1
C5—N1—Cd1	116.56 (14)	C9—C8—H8B	110.1
C6—N2—C8	123.78 (18)	H8A—C8—H8B	108.4
C6—N2—Cd1	121.13 (14)	N3—C9—C8	113.02 (18)
C8—N2—Cd1	115.06 (12)	N3—C9—H9A	109.0
C10—N3—C11	108.77 (18)	C8—C9—H9A	109.0
C10—N3—C9	111.49 (17)	N3—C9—H9B	109.0
C11—N3—C9	108.82 (18)	C8—C9—H9B	109.0
C10—N3—Cd1	112.34 (14)	H9A—C9—H9B	107.8
C11—N3—Cd1	110.94 (14)	N3—C10—H10A	109.5
C9—N3—Cd1	104.40 (12)	N3—C10—H10B	109.5
C12—N4—Cd1	151.16 (18)	H10A—C10—H10B	109.5
C13i—N5—Cd1	157.5 (2)	N3—C10—H10C	109.5
N1—C1—C2	123.1 (2)	H10A—C10—H10C	109.5
N1—C1—H1	118.4	H10B—C10—H10C	109.5
C2—C1—H1	118.4	N3—C11—H11A	109.5
C3—C2—C1	118.4 (2)	N3—C11—H11B	109.5
C3—C2—H2	120.8	H11A—C11—H11B	109.5
C1—C2—H2	120.8	N3—C11—H11C	109.5
C2—C3—C4	119.0 (2)	H11A—C11—H11C	109.5
C2—C3—H3	120.5	H11B—C11—H11C	109.5
C4—C3—H3	120.5	N4—C12—S1	177.5 (2)
C3—C4—C5	119.5 (2)	N5ii—C13—S2	178.5 (2)

Table 1

Selected bond lengths (Å)

Cd1—N4	2.2406 (18)
Cd1—N5	2.3008 (19)
Cd1—N2	2.3345 (17)
Cd1—N1	2.3801 (18)
Cd1—N3	2.3820 (19)
Cd1—S2	2.7803 (6)

Symmetry code: (i) .