Poly[(μ-1,3-thio-cyanato-κN,S)(iso-nicotin-ato-κN,O)(ethanol-κO)cadmium(II)].

In the crystal structure of the title compound, [Cd(NCS)(C(6)H(4)NO(2))(C(2)H(5)OH)](n), the Cd(2+) cation is coordinated by one N and two O atoms of two symmetry-related isonicotinate anions, one ethanol mol-ecule and two μ-1,3-bridging thio-cyanate anions in a distorted octa-hedral N(2)O(3)S geometry. The metal cations are μ-1,3-bridged via thio-cyanate anions into chains that are further connected into layers parallel to the ab plane by bridging isonicotinate anions. The layers are stacked along the c axis. The crystal structure is stabilized by O-H⋯O hydrogen bonds.

Related literature

For general background information, including details of thermal decomposition reactions and magnetic properties, see: Näther & Greve (2003 ▶); Boeckmann & Näther (2010 ▶, 2011 ▶); Wöhlert et al. (2011 ▶). For related structures, see: Yang et al. (2001 ▶). For a description of the Cambridge Structural Database, see: Allen (2002 ▶).

Experimental

Crystal data

[Cd(NCS)(n class="Chemical">C6H4NO2)(C2H6O)]

M = 338.65

Monoclinic,

a = 5.7778 (2) Å

b = 16.1804 (6) Å

c = 13.0855 (6) Å

β = 94.685 (3)°

V = 1219.24 (8) Å3

Z = 4

Mo Kα radiation

μ = 1.96 mm−1

T = 293 K

0.28 × 0.10 × 0.04 mm

Data collection

Stoe IPDS-1 diffractometer

Absorption correction: numerical (X-SHAPE and X-RED32; Stoe, 2008 ▶) T min = 0.803, T max = 0.931

17537 measured reflections

2920 independent reflections

2545 reflections with I > 2σ(I)

R int = 0.032

Refinement

R[F 2 > 2σ(F 2)] = 0.026

wR(F 2) = 0.061

S = 1.06

2920 reflections

145 parameters

H-atom parameters constrained

Δρmax = 0.38 e Å−3

Δρmin = −0.44 e Å−3

Data collection: X-AREA (Stoe, 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: publCIF (Westrip, 2010 ▶).

Click here for additional data file.

Crystal structure: contains datablock(s) I, global. DOI: 10.1107/S1600536812040913/bt6838sup1.cif

Click here for additional data file.

Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536812040913/bt6838Isup2.hkl

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

[Cd(NCS)(C6H4NO2)(C2H6O)]	F(000) = 664
Mr = 338.65	Dx = 1.845 Mg m−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
a = 5.7778 (2) Å	Cell parameters from 17537 reflections
b = 16.1804 (6) Å	θ = 2.0–28.0°
c = 13.0855 (6) Å	µ = 1.96 mm−1
β = 94.685 (3)°	T = 293 K
V = 1219.24 (8) Å3	Needle, colourless
Z = 4	0.28 × 0.10 × 0.04 mm

Stoe IPDS-1 diffractometer	2920 independent reflections
Radiation source: fine-focus sealed tube	2545 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.032
φ scans	θmax = 28.0°, θmin = 2.0°
Absorption correction: numerical (X-SHAPE and X-RED32; Stoe, 2008)	h = −7→7
Tmin = 0.803, Tmax = 0.931	k = −21→21
17537 measured reflections	l = −17→17

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)] = 0.026	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.061	H-atom parameters constrained
S = 1.06	w = 1/[σ2(Fo2) + (0.0288P)2 + 0.6822P] where P = (Fo2 + 2Fc2)/3
2920 reflections	(Δ/σ)max = 0.001
145 parameters	Δρmax = 0.38 e Å−3
0 restraints	Δρmin = −0.44 e Å−3

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 > 2sigma(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	0.14587 (3)	0.856111 (10)	0.668028 (15)	0.04089 (7)
N1	−0.1966 (4)	0.8771 (2)	0.5822 (2)	0.0667 (8)
C1	−0.3839 (5)	0.87582 (19)	0.5463 (2)	0.0492 (6)
S1	−0.65079 (13)	0.87510 (7)	0.49397 (6)	0.0662 (2)
N11	0.7272 (4)	0.48256 (13)	0.77586 (18)	0.0432 (5)
C11	0.5200 (6)	0.49095 (17)	0.7245 (3)	0.0578 (8)
H11	0.4417	0.4437	0.7005	0.069*
C12	0.4168 (5)	0.56691 (17)	0.7052 (2)	0.0540 (7)
H12	0.2722	0.5702	0.6687	0.065*
C13	0.5275 (4)	0.63720 (15)	0.7401 (2)	0.0396 (5)
C14	0.7445 (5)	0.62913 (15)	0.7913 (2)	0.0480 (6)
H14	0.8275	0.6757	0.8145	0.058*
C15	0.8372 (5)	0.55133 (16)	0.8077 (2)	0.0490 (6)
H15	0.9834	0.5466	0.8426	0.059*
C16	0.4083 (5)	0.71974 (15)	0.7252 (2)	0.0426 (5)
O11	0.2091 (4)	0.71926 (12)	0.67857 (18)	0.0592 (5)
O12	0.5052 (3)	0.78408 (11)	0.75867 (17)	0.0510 (5)
O21	−0.0682 (4)	0.84635 (14)	0.81279 (16)	0.0572 (5)
H1O1	−0.2025	0.8310	0.7996	0.086*
C21	0.0069 (7)	0.8386 (3)	0.9186 (3)	0.0778 (11)
H21A	0.1454	0.8720	0.9327	0.093*
H21B	0.0497	0.7815	0.9324	0.093*
C22	−0.1619 (11)	0.8630 (4)	0.9880 (4)	0.129 (2)
H22A	−0.0982	0.8552	1.0574	0.193*
H22B	−0.2990	0.8298	0.9757	0.193*
H22C	−0.2010	0.9201	0.9771	0.193*

	U11	U22	U33	U12	U13	U23
Cd1	0.03291 (10)	0.03170 (10)	0.05680 (12)	−0.00051 (7)	−0.00408 (7)	0.00070 (8)
N1	0.0336 (12)	0.098 (2)	0.0675 (16)	0.0051 (13)	−0.0028 (11)	0.0164 (15)
C1	0.0382 (14)	0.0617 (17)	0.0476 (14)	0.0037 (12)	0.0028 (11)	0.0077 (12)
S1	0.0357 (3)	0.1101 (7)	0.0514 (4)	−0.0010 (4)	−0.0046 (3)	0.0062 (4)
N11	0.0401 (11)	0.0317 (10)	0.0569 (13)	0.0011 (8)	−0.0020 (10)	−0.0014 (9)
C11	0.0541 (17)	0.0349 (13)	0.080 (2)	−0.0018 (12)	−0.0226 (16)	−0.0042 (13)
C12	0.0452 (15)	0.0390 (13)	0.0739 (19)	0.0016 (12)	−0.0192 (14)	0.0019 (13)
C13	0.0386 (12)	0.0341 (11)	0.0466 (13)	0.0009 (10)	0.0053 (10)	0.0031 (10)
C14	0.0381 (13)	0.0320 (12)	0.0724 (18)	−0.0039 (10)	−0.0043 (12)	−0.0003 (11)
C15	0.0381 (13)	0.0376 (13)	0.0692 (18)	0.0013 (10)	−0.0074 (13)	−0.0007 (12)
C16	0.0408 (13)	0.0357 (12)	0.0517 (14)	0.0007 (10)	0.0052 (11)	0.0057 (11)
O11	0.0486 (11)	0.0379 (10)	0.0880 (15)	0.0055 (9)	−0.0130 (11)	0.0024 (10)
O12	0.0483 (11)	0.0317 (9)	0.0721 (13)	0.0001 (8)	−0.0004 (9)	0.0024 (8)
O21	0.0479 (11)	0.0665 (14)	0.0564 (12)	−0.0085 (10)	−0.0011 (9)	0.0004 (10)
C21	0.072 (2)	0.092 (3)	0.066 (2)	0.011 (2)	−0.0128 (18)	0.0078 (19)
C22	0.125 (5)	0.201 (7)	0.059 (2)	0.049 (4)	−0.002 (3)	0.000 (3)

Cd1—N1	2.220 (3)	C12—H12	0.9300
Cd1—O11	2.247 (2)	C13—C14	1.379 (4)
Cd1—N11i	2.275 (2)	C13—C16	1.508 (3)
Cd1—O21	2.351 (2)	C14—C15	1.378 (4)
Cd1—O12	2.583 (2)	C14—H14	0.9300
Cd1—S1ii	2.6644 (9)	C15—H15	0.9300
Cd1—C16	2.746 (3)	C16—O12	1.245 (3)
N1—C1	1.144 (4)	C16—O11	1.258 (3)
C1—S1	1.635 (3)	O21—C21	1.422 (4)
S1—Cd1iii	2.6644 (9)	O21—H1O1	0.8199
N11—C11	1.331 (4)	C21—C22	1.441 (7)
N11—C15	1.331 (3)	C21—H21A	0.9700
N11—Cd1iv	2.275 (2)	C21—H21B	0.9700
C11—C12	1.380 (4)	C22—H22A	0.9600
C11—H11	0.9300	C22—H22B	0.9600
C12—C13	1.365 (4)	C22—H22C	0.9600
N1—Cd1—O11	108.39 (10)	C12—C13—C14	117.8 (2)
N1—Cd1—N11i	106.05 (11)	C12—C13—C16	119.9 (2)
O11—Cd1—N11i	145.09 (8)	C14—C13—C16	122.3 (2)
N1—Cd1—O21	84.95 (9)	C15—C14—C13	119.2 (2)
O11—Cd1—O21	88.73 (8)	C15—C14—H14	120.4
N11i—Cd1—O21	88.70 (8)	C13—C14—H14	120.4
N1—Cd1—O12	161.97 (10)	N11—C15—C14	123.0 (2)
O11—Cd1—O12	53.60 (7)	N11—C15—H15	118.5
N11i—Cd1—O12	91.82 (7)	C14—C15—H15	118.5
O21—Cd1—O12	93.19 (7)	O12—C16—O11	122.9 (2)
N1—Cd1—S1ii	89.26 (8)	O12—C16—C13	120.5 (2)
O11—Cd1—S1ii	94.89 (7)	O11—C16—C13	116.6 (2)
N11i—Cd1—S1ii	91.09 (6)	O12—C16—Cd1	69.29 (14)
O21—Cd1—S1ii	173.91 (6)	O11—C16—Cd1	53.83 (13)
O12—Cd1—S1ii	92.90 (5)	C13—C16—Cd1	169.39 (19)
N1—Cd1—C16	135.24 (11)	C16—O11—Cd1	99.30 (16)
O11—Cd1—C16	26.87 (8)	C16—O12—Cd1	83.93 (15)
N11i—Cd1—C16	118.58 (8)	C21—O21—Cd1	130.7 (2)
O21—Cd1—C16	92.37 (8)	C21—O21—H1O1	112.8
O12—Cd1—C16	26.78 (7)	Cd1—O21—H1O1	113.7
S1ii—Cd1—C16	93.06 (6)	O21—C21—C22	114.9 (3)
C1—N1—Cd1	168.3 (3)	O21—C21—H21A	108.5
N1—C1—S1	179.2 (3)	C22—C21—H21A	108.5
C1—S1—Cd1iii	96.29 (10)	O21—C21—H21B	108.5
C11—N11—C15	117.4 (2)	C22—C21—H21B	108.5
C11—N11—Cd1iv	120.52 (17)	H21A—C21—H21B	107.5
C15—N11—Cd1iv	121.17 (18)	C21—C22—H22A	109.5
N11—C11—C12	122.7 (3)	C21—C22—H22B	109.5
N11—C11—H11	118.7	H22A—C22—H22B	109.5
C12—C11—H11	118.7	C21—C22—H22C	109.5
C13—C12—C11	119.8 (3)	H22A—C22—H22C	109.5
C13—C12—H12	120.1	H22B—C22—H22C	109.5
C11—C12—H12	120.1

D—H···A	D—H	H···A	D···A	D—H···A
O21—H1O1···O12iii	0.82	1.89	2.703 (3)	172

Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O21—H1O1⋯O12i	0.82	1.89	2.703 (3)	172

Symmetry code: (i) .