Poly[[bis-[3-(1H-tetra-zol-1-yl)propanoic acid-κN(4)]cadmium]-di-μ-thio-cyanato-κ(2)N:S;κ(2)S:N].

In the title compound, [Cd(NCS)(2)(C(4)H(6)N(4)O(2))(2)](n), the Cd(II) cation is located on an inversion center and is coordinated by two N and two S atoms from four SCN(-) anions and two N atoms from two 3-(1H-tetra-zol-1-yl)propanoic acid (Htzp) ligands in a distorted octa-hedral geometry. The SCN(-) anions bridge the Cd(II) cations into a layer structure parallel to (100). A weak intra-molecular C-H⋯N inter-action occurs. The layers are further assembled into a three-dimensional supra-molecular structure via classical O-H⋯O hydrogen bonds.

Related literature

For general background to carboxyl­ate-tetra­zole complexes, see: Yang et al. (2009 ▶); He et al. (2005 ▶); Yu et al. (2008 ▶); Dong et al. (2008 ▶); Zhang et al. (2009 ▶); Li et al. (2008 ▶, 2010 ▶); Xie et al. (2010 ▶); Bai et al. (2008 ▶); Voitekhovich et al. (2010 ▶).

Experimental

Crystal data

[Cd(NCS)2(C4H6N4O2)2]

M = 512.81

Monoclinic,

a = 12.7402 (19) Å

b = 6.9555 (11) Å

c = 10.7549 (16) Å

β = 106.809 (1)°

V = 912.3 (2) Å3

Z = 2

Mo Kα radiation

μ = 1.47 mm−1

T = 296 K

0.23 × 0.22 × 0.20 mm

Data collection

Bruker APEXII CCD diffractometer

Absorption correction: multi-scan (SADABS; Bruker, 2001 ▶) T min = 0.729, T max = 0.758

5775 measured reflections

1695 independent reflections

1505 reflections with I > 2σ(I)

R int = 0.021

Refinement

R[F 2 > 2σ(F 2)] = 0.021

wR(F 2) = 0.052

S = 1.07

1695 reflections

128 parameters

H atoms treated by a mixture of independent and constrained refinement

Δρmax = 0.59 e Å−3

Δρmin = −0.51 e Å−3

Data collection: APEX2 (Bruker, 2007 ▶); cell refinement: SAINT (Bruker, 2007 ▶); 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.

Crystal structure: contains datablock(s) I, global. DOI: 10.1107/S1600536812014730/xu5497sup1.cif

Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536812014730/xu5497Isup2.hkl

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

[Cd(NCS)2(C4H6N4O2)2]	F(000) = 508
Mr = 512.81	Dx = 1.863 Mg m−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 4116 reflections
a = 12.7402 (19) Å	θ = 3.3–28.3°
b = 6.9555 (11) Å	µ = 1.47 mm−1
c = 10.7549 (16) Å	T = 296 K
β = 106.809 (1)°	Block, blue
V = 912.3 (2) Å3	0.23 × 0.22 × 0.20 mm
Z = 2

Bruker APEXII CCD diffractometer	1695 independent reflections
Radiation source: fine-focus sealed tube	1505 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.021
φ and ω scans	θmax = 25.5°, θmin = 3.3°
Absorption correction: multi-scan (SADABS; Bruker, 2001)	h = −15→15
Tmin = 0.729, Tmax = 0.758	k = −8→8
5775 measured reflections	l = −13→13

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)] = 0.021	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.052	H atoms treated by a mixture of independent and constrained refinement
S = 1.07	w = 1/[σ2(Fo2) + (0.0245P)2 + 0.480P] where P = (Fo2 + 2Fc2)/3
1695 reflections	(Δ/σ)max < 0.001
128 parameters	Δρmax = 0.59 e Å−3
0 restraints	Δρmin = −0.51 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
C1	0.30765 (19)	0.2887 (4)	0.3041 (2)	0.0348 (5)
H1	0.3447	0.2929	0.2412	0.042*
C2	0.1466 (2)	0.4991 (3)	0.1939 (2)	0.0370 (6)
H2A	0.0708	0.4582	0.1737	0.044*
H2B	0.1698	0.4853	0.1160	0.044*
C3	0.1555 (2)	0.7069 (3)	0.2350 (2)	0.0342 (5)
H3A	0.1298	0.7213	0.3110	0.041*
H3B	0.2318	0.7463	0.2584	0.041*
C4	0.08935 (19)	0.8341 (3)	0.1283 (2)	0.0314 (5)
C5	0.42494 (19)	−0.3428 (4)	0.6880 (2)	0.0337 (5)
Cd1	0.5000	0.0000	0.5000	0.02720 (9)
N1	0.33986 (16)	0.1944 (3)	0.41393 (17)	0.0345 (5)
N2	0.26241 (18)	0.2267 (3)	0.4749 (2)	0.0426 (5)
N3	0.18639 (17)	0.3363 (3)	0.4049 (2)	0.0419 (5)
N4	0.21474 (15)	0.3766 (3)	0.29673 (17)	0.0289 (4)
N5	0.46640 (18)	−0.3889 (3)	0.79258 (19)	0.0447 (6)
O1	0.04537 (15)	0.7745 (3)	0.01892 (15)	0.0402 (4)
O2	0.08335 (18)	1.0111 (3)	0.16420 (19)	0.0493 (5)
S1	0.36445 (7)	−0.27644 (12)	0.53866 (6)	0.0594 (2)
H1O	0.042 (3)	1.083 (6)	0.093 (4)	0.080 (11)*

	U11	U22	U33	U12	U13	U23
C1	0.0356 (13)	0.0419 (15)	0.0290 (11)	0.0104 (11)	0.0129 (10)	0.0079 (10)
C2	0.0396 (13)	0.0343 (14)	0.0302 (12)	0.0123 (11)	−0.0007 (10)	0.0047 (10)
C3	0.0360 (13)	0.0327 (14)	0.0299 (11)	0.0036 (11)	0.0032 (10)	0.0038 (10)
C4	0.0322 (12)	0.0298 (14)	0.0303 (11)	0.0015 (10)	0.0061 (10)	0.0033 (10)
C5	0.0348 (12)	0.0343 (14)	0.0324 (13)	−0.0070 (11)	0.0101 (10)	0.0043 (10)
Cd1	0.03311 (14)	0.02849 (15)	0.01786 (12)	0.00767 (10)	0.00396 (9)	0.00081 (9)
N1	0.0377 (11)	0.0369 (12)	0.0300 (9)	0.0113 (9)	0.0113 (8)	0.0079 (9)
N2	0.0506 (13)	0.0425 (13)	0.0407 (11)	0.0153 (11)	0.0227 (10)	0.0164 (10)
N3	0.0435 (12)	0.0452 (14)	0.0424 (12)	0.0132 (10)	0.0209 (10)	0.0129 (10)
N4	0.0304 (10)	0.0281 (11)	0.0271 (9)	0.0063 (8)	0.0064 (8)	0.0041 (8)
N5	0.0533 (13)	0.0522 (15)	0.0279 (11)	−0.0044 (11)	0.0105 (10)	0.0109 (10)
O1	0.0462 (10)	0.0340 (10)	0.0322 (8)	0.0089 (8)	−0.0018 (7)	0.0016 (7)
O2	0.0655 (13)	0.0303 (11)	0.0379 (10)	0.0106 (9)	−0.0076 (9)	−0.0006 (8)
S1	0.0620 (5)	0.0644 (5)	0.0352 (3)	−0.0248 (4)	−0.0121 (3)	0.0207 (3)

C1—N1	1.310 (3)	C5—S1	1.634 (2)
C1—N4	1.314 (3)	Cd1—N5i	2.281 (2)
C1—H1	0.9300	Cd1—N5ii	2.281 (2)
C2—N4	1.466 (3)	Cd1—N1iii	2.3989 (19)
C2—C3	1.506 (3)	Cd1—N1	2.3990 (19)
C2—H2A	0.9700	Cd1—S1iii	2.6958 (8)
C2—H2B	0.9700	Cd1—S1	2.6958 (8)
C3—C4	1.500 (3)	N1—N2	1.352 (3)
C3—H3A	0.9700	N2—N3	1.290 (3)
C3—H3B	0.9700	N3—N4	1.343 (3)
C4—O1	1.220 (3)	N5—Cd1iv	2.281 (2)
C4—O2	1.299 (3)	O2—H1O	0.94 (4)
C5—N5	1.142 (3)
N1—C1—N4	109.2 (2)	N5ii—Cd1—N1	94.85 (7)
N1—C1—H1	125.4	N1iii—Cd1—N1	180.0
N4—C1—H1	125.4	N5i—Cd1—S1iii	92.19 (6)
N4—C2—C3	111.01 (19)	N5ii—Cd1—S1iii	87.81 (6)
N4—C2—H2A	109.4	N1iii—Cd1—S1iii	87.15 (5)
C3—C2—H2A	109.4	N1—Cd1—S1iii	92.85 (5)
N4—C2—H2B	109.4	N5i—Cd1—S1	87.81 (6)
C3—C2—H2B	109.4	N5ii—Cd1—S1	92.19 (6)
H2A—C2—H2B	108.0	N1iii—Cd1—S1	92.85 (5)
C4—C3—C2	111.32 (19)	N1—Cd1—S1	87.15 (5)
C4—C3—H3A	109.4	S1iii—Cd1—S1	180.0
C2—C3—H3A	109.4	C1—N1—N2	105.79 (19)
C4—C3—H3B	109.4	C1—N1—Cd1	129.80 (16)
C2—C3—H3B	109.4	N2—N1—Cd1	124.41 (14)
H3A—C3—H3B	108.0	N3—N2—N1	110.18 (18)
O1—C4—O2	123.9 (2)	N2—N3—N4	106.52 (18)
O1—C4—C3	122.5 (2)	C1—N4—N3	108.31 (18)
O2—C4—C3	113.6 (2)	C1—N4—C2	130.0 (2)
N5—C5—S1	179.4 (2)	N3—N4—C2	121.74 (19)
N5i—Cd1—N5ii	180.0	C5—N5—Cd1iv	164.0 (2)
N5i—Cd1—N1iii	94.85 (7)	C4—O2—H1O	109 (2)
N5ii—Cd1—N1iii	85.15 (7)	C5—S1—Cd1	102.24 (9)
N5i—Cd1—N1	85.15 (7)
N4—C2—C3—C4	177.9 (2)	Cd1—N1—N2—N3	−179.93 (16)
C2—C3—C4—O1	−7.7 (3)	N1—N2—N3—N4	−0.2 (3)
C2—C3—C4—O2	171.9 (2)	N1—C1—N4—N3	−0.4 (3)
N4—C1—N1—N2	0.2 (3)	N1—C1—N4—C2	180.0 (2)
N4—C1—N1—Cd1	−179.88 (15)	N2—N3—N4—C1	0.3 (3)
N5i—Cd1—N1—C1	−40.8 (2)	N2—N3—N4—C2	−180.0 (2)
N5ii—Cd1—N1—C1	139.2 (2)	C3—C2—N4—C1	−106.9 (3)
N1iii—Cd1—N1—C1	−19 (32)	C3—C2—N4—N3	73.4 (3)
S1iii—Cd1—N1—C1	51.2 (2)	S1—C5—N5—Cd1iv	23 (27)
S1—Cd1—N1—C1	−128.8 (2)	N5—C5—S1—Cd1	128 (26)
N5i—Cd1—N1—N2	139.1 (2)	N5i—Cd1—S1—C5	142.55 (11)
N5ii—Cd1—N1—N2	−40.9 (2)	N5ii—Cd1—S1—C5	−37.45 (11)
N1iii—Cd1—N1—N2	161 (32)	N1iii—Cd1—S1—C5	47.80 (11)
S1iii—Cd1—N1—N2	−128.94 (19)	N1—Cd1—S1—C5	−132.20 (11)
S1—Cd1—N1—N2	51.05 (19)	S1iii—Cd1—S1—C5	−57 (10)
C1—N1—N2—N3	0.0 (3)

D—H···A	D—H	H···A	D···A	D—H···A
O2—H1O···O1v	0.94 (4)	1.70 (4)	2.631 (3)	170 (4)
C1—H1···N5iii	0.93	2.62	3.404 (3)	142

Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O2—H1O⋯O1i	0.94 (4)	1.70 (4)	2.631 (3)	170 (4)
C1—H1⋯N5ii	0.93	2.62	3.404 (3)	142

Symmetry codes: (i) ; (ii) .