catena-Poly[[bis-(2-meth-oxy-aniline-κN)cadmium]-di-μ-thio-cyanato-κ(2) N:S;κ(2) S:N].

The structure of the title compound, [Cd(NCS)2(C7H9NO)2] n , consists of cadmium-thio-cyanate layers parallel to the ab plane. Pairs of Cd(II) ions are bridged by two end-to-end inversely bridging μ-NCS-N:S thio-cyanate groups, forming a two-dimensional network with the remaining two trans positions of the octa-hedrally coordinated Cd(II) ions occupied by the N atoms of two neutral 2-meth-oxy-aniline ligands. The crystal structure is stabilized by intra-layer N-H⋯S hydrogen bonds.

Related literature

For related structures, see: Wöhlert et al. (2012 ▶, 2013 ▶); Bai et al. (2011 ▶); Yang et al. (2001 ▶). For HSCN synthesis, see: Bartlett et al. (1969 ▶). For the effects of substituents on the inter­nal angles of the benzene ring, see: Domenicano & Murray-Rust (1979 ▶). For non-linear optical and luminescence properties of related compounds, see: Chen et al. (2000 ▶); Bai et al. (2011 ▶). For electric and dielectric properties of related compounds, see: Karoui et al. (2013 ▶).

Experimental

Crystal data

[Cd(NCS)2(C7H9NO)2]

M = 474.89

Orthorhombic,

a = 6.6860 (2) Å

b = 23.3658 (7) Å

c = 24.3281 (8) Å

V = 3800.6 (2) Å3

Z = 8

Mo Kα radiation

μ = 1.39 mm−1

T = 150 K

0.33 × 0.18 × 0.11 mm

Data collection

Bruker APEXII diffractometer

Absorption correction: multi-scan (SADABS; Bruker, 2011 ▶) T min = 0.741, T max = 0.859

16897 measured reflections

4210 independent reflections

3262 reflections with I > 2σ(I)

R int = 0.031

Refinement

R[F 2 > 2σ(F 2)] = 0.025

wR(F 2) = 0.055

S = 1.02

4210 reflections

228 parameters

H-atom parameters constrained

Δρmax = 0.35 e Å−3

Δρmin = −0.38 e Å−3

Data collection: APEX2 (Bruker, 2011 ▶); cell refinement: SAINT (Bruker, 2011 ▶); 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 & Berndt, 2001 ▶) and Mercury (Macrae et al., 2008 ▶); software used to prepare material for publication: WinGX (Farrugia, 2012 ▶) and publCIF (Westrip, 2010 ▶).

Click here for additional data file.

Crystal structure: contains datablock(s) I, global. DOI: 10.1107/S1600536813010738/rz5058sup1.cif

Click here for additional data file.

Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536813010738/rz5058Isup2.hkl

Click here for additional data file.

Supplementary material file. DOI: 10.1107/S1600536813010738/rz5058Isup3.cdx

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

[Cd(NCS)2(C7H9NO)2]	F(000) = 1904
Mr = 474.89	Dx = 1.660 Mg m−3Dm = 1.593 Mg m−3Dm measured by flotation
Orthorhombic, Pbca	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ac 2ab	Cell parameters from 5155 reflections
a = 6.6860 (2) Å	θ = 3.1–27.4°
b = 23.3658 (7) Å	µ = 1.39 mm−1
c = 24.3281 (8) Å	T = 150 K
V = 3800.6 (2) Å3	Prism, colourless
Z = 8	0.33 × 0.18 × 0.11 mm

Bruker APEXII diffractometer	3262 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tube	Rint = 0.031
Graphite monochromator	θmax = 27.5°, θmin = 3.1°
CCD rotation images, thin slices scans	h = −8→8
Absorption correction: multi-scan (SADABS; Bruker, 2011)	k = −29→30
Tmin = 0.741, Tmax = 0.859	l = −31→20
16897 measured reflections	2 standard reflections every 120 min
4210 independent reflections

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)] = 0.025	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.055	H-atom parameters constrained
S = 1.02	w = 1/[σ2(Fo2) + (0.0184P)2 + 1.4548P] where P = (Fo2 + 2Fc2)/3
4210 reflections	(Δ/σ)max = 0.004
228 parameters	Δρmax = 0.35 e Å−3
0 restraints	Δρmin = −0.38 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	0.99993 (2)	0.126200 (7)	0.508711 (7)	0.02024 (6)
S1	0.68873 (8)	−0.06757 (2)	0.53717 (3)	0.03279 (16)
C1	0.7845 (3)	−0.00256 (9)	0.53832 (8)	0.0191 (5)
N1	0.8515 (3)	0.04293 (8)	0.54015 (8)	0.0253 (4)
S2	1.17331 (8)	0.32408 (2)	0.44237 (3)	0.02739 (14)
N2	1.1259 (3)	0.21155 (8)	0.48030 (8)	0.0266 (4)
C2	1.1461 (3)	0.25807 (9)	0.46565 (9)	0.0193 (5)
N11	1.1959 (2)	0.13518 (7)	0.58919 (7)	0.0213 (4)
H11A	1.3247	0.1440	0.5789	0.026*
H11B	1.1478	0.1657	0.6092	0.026*
C12	1.2028 (3)	0.08631 (9)	0.62450 (9)	0.0220 (5)
C13	1.3485 (3)	0.04507 (10)	0.61900 (10)	0.0312 (6)
H13	1.4520	0.0498	0.5926	0.037*
C14	1.3446 (4)	−0.00363 (11)	0.65207 (11)	0.0412 (7)
H14	1.4466	−0.0317	0.6488	0.049*
C15	1.1926 (5)	−0.01091 (11)	0.68948 (11)	0.0441 (7)
H15	1.1889	−0.0445	0.7115	0.053*
C16	1.0444 (4)	0.03030 (12)	0.69545 (9)	0.0362 (6)
H16	0.9394	0.0249	0.7213	0.043*
C17	1.0510 (3)	0.07931 (10)	0.66349 (9)	0.0258 (5)
O18	0.9195 (2)	0.12405 (7)	0.66597 (7)	0.0344 (4)
C19	0.7522 (4)	0.11868 (13)	0.70215 (11)	0.0478 (8)
H19A	0.6797	0.0833	0.6938	0.072*
H19B	0.6628	0.1515	0.6972	0.072*
H19C	0.7994	0.1176	0.7403	0.072*
N21	0.8084 (3)	0.10925 (8)	0.42829 (7)	0.0240 (4)
H21A	0.8731	0.0813	0.4085	0.029*
H21B	0.6879	0.0941	0.4393	0.029*
C22	0.7653 (3)	0.15518 (10)	0.39121 (9)	0.0230 (5)
C23	0.5968 (3)	0.18854 (10)	0.39643 (9)	0.0281 (5)
H23	0.5026	0.1805	0.4246	0.034*
C24	0.5637 (4)	0.23401 (11)	0.36050 (10)	0.0344 (6)
H24	0.4466	0.2568	0.3640	0.041*
C25	0.7010 (4)	0.24592 (11)	0.31981 (10)	0.0380 (6)
H25	0.6786	0.2771	0.2955	0.046*
C26	0.8727 (4)	0.21251 (11)	0.31418 (9)	0.0346 (6)
H26	0.9674	0.2209	0.2862	0.042*
C27	0.9044 (3)	0.16704 (10)	0.34953 (9)	0.0269 (5)
O28	1.0642 (2)	0.13068 (7)	0.34823 (7)	0.0348 (4)
C29	1.1988 (4)	0.13507 (13)	0.30289 (10)	0.0446 (7)
H29A	1.1241	0.1312	0.2684	0.067*
H29B	1.2992	0.1046	0.3053	0.067*
H29C	1.2655	0.1724	0.3038	0.067*

	U11	U22	U33	U12	U13	U23
Cd1	0.02022 (9)	0.01308 (9)	0.02743 (10)	−0.00211 (6)	0.00012 (7)	0.00258 (7)
S1	0.0237 (3)	0.0153 (3)	0.0594 (4)	−0.0043 (2)	0.0168 (3)	−0.0044 (3)
C1	0.0164 (9)	0.0193 (12)	0.0217 (11)	0.0047 (9)	0.0036 (9)	0.0024 (10)
N1	0.0238 (9)	0.0161 (10)	0.0361 (11)	0.0001 (8)	0.0062 (9)	0.0016 (9)
S2	0.0211 (3)	0.0175 (3)	0.0435 (3)	−0.0045 (2)	−0.0093 (3)	0.0096 (3)
N2	0.0265 (10)	0.0169 (10)	0.0364 (11)	−0.0047 (8)	0.0035 (9)	0.0010 (9)
C2	0.0143 (9)	0.0202 (12)	0.0235 (11)	−0.0014 (9)	−0.0001 (9)	−0.0028 (10)
N11	0.0192 (8)	0.0177 (10)	0.0272 (10)	−0.0018 (8)	0.0048 (8)	−0.0019 (8)
C12	0.0241 (10)	0.0196 (11)	0.0224 (11)	−0.0026 (9)	−0.0044 (9)	−0.0025 (10)
C13	0.0339 (12)	0.0283 (13)	0.0314 (13)	0.0025 (11)	−0.0080 (11)	−0.0051 (12)
C14	0.0588 (17)	0.0254 (14)	0.0392 (15)	0.0107 (13)	−0.0238 (14)	−0.0068 (13)
C15	0.077 (2)	0.0220 (14)	0.0334 (15)	−0.0083 (14)	−0.0267 (15)	0.0048 (12)
C16	0.0501 (15)	0.0380 (16)	0.0205 (12)	−0.0184 (13)	−0.0058 (11)	0.0031 (12)
C17	0.0309 (11)	0.0254 (13)	0.0211 (11)	−0.0053 (10)	−0.0024 (10)	−0.0010 (11)
O18	0.0304 (8)	0.0399 (11)	0.0330 (9)	0.0006 (8)	0.0131 (8)	0.0038 (8)
C19	0.0336 (14)	0.070 (2)	0.0400 (16)	−0.0100 (14)	0.0149 (12)	−0.0017 (16)
N21	0.0248 (9)	0.0219 (10)	0.0253 (10)	−0.0043 (8)	0.0037 (8)	−0.0030 (9)
C22	0.0289 (11)	0.0201 (12)	0.0201 (11)	−0.0065 (10)	−0.0032 (9)	−0.0052 (10)
C23	0.0294 (12)	0.0292 (13)	0.0259 (12)	−0.0053 (11)	−0.0023 (10)	−0.0073 (11)
C24	0.0422 (13)	0.0243 (13)	0.0366 (14)	0.0016 (12)	−0.0112 (12)	−0.0102 (12)
C25	0.0625 (17)	0.0245 (14)	0.0270 (13)	−0.0068 (13)	−0.0123 (13)	0.0007 (12)
C26	0.0503 (15)	0.0342 (15)	0.0194 (12)	−0.0115 (13)	0.0036 (11)	−0.0036 (12)
C27	0.0312 (12)	0.0263 (13)	0.0231 (12)	−0.0055 (11)	−0.0005 (10)	−0.0060 (11)
O28	0.0319 (8)	0.0434 (11)	0.0290 (9)	0.0008 (8)	0.0089 (7)	−0.0014 (8)
C29	0.0358 (14)	0.066 (2)	0.0321 (14)	−0.0049 (14)	0.0089 (12)	−0.0082 (14)

Cd1—N2	2.2724 (19)	C16—H16	0.9500
Cd1—N1	2.3142 (18)	C17—O18	1.367 (3)
Cd1—N11	2.3653 (17)	O18—C19	1.429 (3)
Cd1—N21	2.3718 (17)	C19—H19A	0.9800
Cd1—S1i	2.7306 (6)	C19—H19B	0.9800
Cd1—S2ii	2.7449 (6)	C19—H19C	0.9800
S1—C1	1.649 (2)	N21—C22	1.431 (3)
S1—Cd1i	2.7306 (6)	N21—H21A	0.9200
C1—N1	1.154 (3)	N21—H21B	0.9200
S2—C2	1.653 (2)	C22—C23	1.376 (3)
S2—Cd1iii	2.7449 (5)	C22—C27	1.403 (3)
N2—C2	1.152 (3)	C23—C24	1.394 (3)
N11—C12	1.430 (3)	C23—H23	0.9500
N11—H11A	0.9200	C24—C25	1.379 (3)
N11—H11B	0.9200	C24—H24	0.9500
C12—C13	1.377 (3)	C25—C26	1.395 (3)
C12—C17	1.399 (3)	C25—H25	0.9500
C13—C14	1.394 (3)	C26—C27	1.383 (3)
C13—H13	0.9500	C26—H26	0.9500
C14—C15	1.375 (4)	C27—O28	1.365 (3)
C14—H14	0.9500	O28—C29	1.427 (3)
C15—C16	1.389 (4)	C29—H29A	0.9800
C15—H15	0.9500	C29—H29B	0.9800
C16—C17	1.385 (3)	C29—H29C	0.9800
N2—Cd1—N1	175.76 (6)	O18—C17—C16	125.9 (2)
N2—Cd1—N11	88.20 (6)	O18—C17—C12	114.0 (2)
N1—Cd1—N11	92.22 (6)	C16—C17—C12	120.0 (2)
N2—Cd1—N21	95.50 (7)	C17—O18—C19	117.6 (2)
N1—Cd1—N21	84.29 (6)	O18—C19—H19A	109.5
N11—Cd1—N21	175.44 (6)	O18—C19—H19B	109.5
N2—Cd1—S1i	91.92 (5)	H19A—C19—H19B	109.5
N1—Cd1—S1i	92.31 (4)	O18—C19—H19C	109.5
N11—Cd1—S1i	87.74 (4)	H19A—C19—H19C	109.5
N21—Cd1—S1i	89.47 (5)	H19B—C19—H19C	109.5
N2—Cd1—S2ii	93.16 (5)	C22—N21—Cd1	120.21 (13)
N1—Cd1—S2ii	82.60 (4)	C22—N21—H21A	107.3
N11—Cd1—S2ii	92.54 (4)	Cd1—N21—H21A	107.3
N21—Cd1—S2ii	89.92 (5)	C22—N21—H21B	107.3
S1i—Cd1—S2ii	174.914 (18)	Cd1—N21—H21B	107.3
C1—S1—Cd1i	99.97 (7)	H21A—N21—H21B	106.9
N1—C1—S1	178.8 (2)	C23—C22—C27	119.8 (2)
C1—N1—Cd1	158.10 (18)	C23—C22—N21	122.1 (2)
C2—S2—Cd1iii	109.52 (7)	C27—C22—N21	118.0 (2)
C2—N2—Cd1	164.95 (17)	C22—C23—C24	120.3 (2)
N2—C2—S2	178.0 (2)	C22—C23—H23	119.9
C12—N11—Cd1	116.38 (13)	C24—C23—H23	119.9
C12—N11—H11A	108.2	C25—C24—C23	119.9 (2)
Cd1—N11—H11A	108.2	C25—C24—H24	120.0
C12—N11—H11B	108.2	C23—C24—H24	120.0
Cd1—N11—H11B	108.2	C24—C25—C26	120.4 (2)
H11A—N11—H11B	107.3	C24—C25—H25	119.8
C13—C12—C17	119.8 (2)	C26—C25—H25	119.8
C13—C12—N11	121.6 (2)	C27—C26—C25	119.7 (2)
C17—C12—N11	118.52 (19)	C27—C26—H26	120.2
C12—C13—C14	120.1 (2)	C25—C26—H26	120.2
C12—C13—H13	119.9	O28—C27—C26	125.7 (2)
C14—C13—H13	119.9	O28—C27—C22	114.4 (2)
C15—C14—C13	119.8 (2)	C26—C27—C22	120.0 (2)
C15—C14—H14	120.1	C27—O28—C29	117.82 (19)
C13—C14—H14	120.1	O28—C29—H29A	109.5
C14—C15—C16	120.7 (2)	O28—C29—H29B	109.5
C14—C15—H15	119.6	H29A—C29—H29B	109.5
C16—C15—H15	119.6	O28—C29—H29C	109.5
C17—C16—C15	119.4 (2)	H29A—C29—H29C	109.5
C17—C16—H16	120.3	H29B—C29—H29C	109.5
C15—C16—H16	120.3
N11—Cd1—N1—C1	−141.7 (4)	C13—C12—C17—C16	−1.7 (3)
N21—Cd1—N1—C1	35.3 (4)	N11—C12—C17—C16	175.03 (19)
S1i—Cd1—N1—C1	−53.9 (4)	C16—C17—O18—C19	−4.3 (3)
S2ii—Cd1—N1—C1	126.0 (4)	C12—C17—O18—C19	176.0 (2)
N11—Cd1—N2—C2	−122.1 (7)	N2—Cd1—N21—C22	−16.79 (16)
N21—Cd1—N2—C2	60.6 (7)	N1—Cd1—N21—C22	158.96 (16)
S1i—Cd1—N2—C2	150.2 (7)	S1i—Cd1—N21—C22	−108.66 (15)
S2ii—Cd1—N2—C2	−29.6 (7)	S2ii—Cd1—N21—C22	76.39 (15)
N2—Cd1—N11—C12	−171.56 (15)	Cd1—N21—C22—C23	−90.3 (2)
N1—Cd1—N11—C12	12.66 (14)	Cd1—N21—C22—C27	87.6 (2)
S1i—Cd1—N11—C12	−79.56 (14)	C27—C22—C23—C24	0.0 (3)
S2ii—Cd1—N11—C12	95.35 (14)	N21—C22—C23—C24	177.95 (19)
Cd1—N11—C12—C13	91.3 (2)	C22—C23—C24—C25	−0.5 (3)
Cd1—N11—C12—C17	−85.4 (2)	C23—C24—C25—C26	0.4 (4)
C17—C12—C13—C14	0.2 (3)	C24—C25—C26—C27	0.3 (4)
N11—C12—C13—C14	−176.4 (2)	C25—C26—C27—O28	179.3 (2)
C12—C13—C14—C15	1.3 (4)	C25—C26—C27—C22	−0.8 (3)
C13—C14—C15—C16	−1.2 (4)	C23—C22—C27—O28	−179.42 (19)
C14—C15—C16—C17	−0.3 (4)	N21—C22—C27—O28	2.6 (3)
C15—C16—C17—O18	−178.0 (2)	C23—C22—C27—C26	0.6 (3)
C15—C16—C17—C12	1.7 (3)	N21—C22—C27—C26	−177.39 (19)
C13—C12—C17—O18	178.09 (19)	C26—C27—O28—C29	−8.1 (3)
N11—C12—C17—O18	−5.2 (3)	C22—C27—O28—C29	172.00 (19)

D—H···A	D—H	H···A	D···A	D—H···A
N11—H11A···S2iii	0.92	2.50	3.4182 (17)	174
N21—H21B···S1iv	0.92	2.66	3.5637 (18)	169
N11—H11B···O18	0.92	2.28	2.641 (2)	103
N21—H21A···O28	0.92	2.26	2.640 (2)	104

Table 1

Selected bond lengths (Å)

Cd1—N2	2.2724 (19)
Cd1—N1	2.3142 (18)
Cd1—N11	2.3653 (17)
Cd1—N21	2.3718 (17)
Cd1—S1i	2.7306 (6)
Cd1—S2ii	2.7449 (6)

Symmetry codes: (i) ; (ii) .

Table 2

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
N11—H11A⋯S2iii	0.92	2.50	3.4182 (17)	174
N21—H21B⋯S1iv	0.92	2.66	3.5637 (18)	169

Symmetry codes: (iii) ; (iv) .