catena-Poly[(trans-diaqua-cadmium)-bis-{μ-5-[4-(1H-imidazol-1-yl)phen-yl]tetra-zol-1-ido}].

In the title compound, [Cd(C(10)H(7)N(6))(2)(H(2)O)(2)], the Cd(II) atom lies on an inversion centre and is coordinated by four N atoms from 5-[4-(1H-imidazol-1-yl)phen-yl]tetra-zol-1-ide ligands and two O atoms from the coordinated water mol-ecules in an octa-hedral arrangement. The complex polymeric chains are inter-connected via inter-molecular water O-H⋯N hydrogen bonds into a three-dimensional network.

Related literature

For our previous work based on imidazole derivatives as ligands, see: Tong, Li et al. (2011 ▶); Li et al. (2010 ▶). For related structures, see: Huang et al. (2009 ▶); Cheng (2011 ▶).

Experimental

Crystal data

[Cd(C10H7N6)2(H2O)2]

M = 570.86

Triclinic,

a = 7.6070 (6) Å

b = 8.0621 (8) Å

c = 9.1509 (9) Å

α = 102.762 (1)°

β = 97.495 (1)°

γ = 106.073 (2)°

V = 514.84 (8) Å3

Z = 1

Mo Kα radiation

μ = 1.11 mm−1

T = 298 K

0.22 × 0.21 × 0.15 mm

Data collection

Bruker SMART 1000 CCD area-detector diffractometer

Absorption correction: multi-scan (SADABS; Bruker, 2007 ▶) T min = 0.792, T max = 0.851

2591 measured reflections

1768 independent reflections

1708 reflections with I > 2σ(I)

R int = 0.015

Refinement

R[F 2 > 2σ(F 2)] = 0.027

wR(F 2) = 0.065

S = 1.14

1768 reflections

160 parameters

3 restraints

H-atom parameters constrained

Δρmax = 0.48 e Å−3

Δρmin = −0.62 e Å−3

Data collection: SMART (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: SHELXTL (Sheldrick, 2008 ▶); software used to prepare material for publication: SHELXTL.

Crystal structure: contains datablock(s) I, global. DOI: 10.1107/S1600536812014626/kp2399sup1.cif

Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536812014626/kp2399Isup2.hkl

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

[Cd(C10H7N6)2(H2O)2]	Z = 1
Mr = 570.86	F(000) = 286
Triclinic, P1	Dx = 1.841 Mg m−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 7.6070 (6) Å	Cell parameters from 1702 reflections
b = 8.0621 (8) Å	θ = 2.5–25.9°
c = 9.1509 (9) Å	µ = 1.11 mm−1
α = 102.762 (1)°	T = 298 K
β = 97.495 (1)°	Block, colourless
γ = 106.073 (2)°	0.22 × 0.21 × 0.15 mm
V = 514.84 (8) Å3

Bruker SMART 1000 CCD area-detector diffractometer	1768 independent reflections
Radiation source: fine-focus sealed tube	1708 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.015
φ and ω scans	θmax = 25.0°, θmin = 2.3°
Absorption correction: multi-scan (SADABS; Bruker, 2007)	h = −5→9
Tmin = 0.792, Tmax = 0.851	k = −9→8
2591 measured reflections	l = −10→8

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)] = 0.027	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.065	H-atom parameters constrained
S = 1.14	w = 1/[σ2(Fo2) + (0.0345P)2 + 0.1705P] where P = (Fo2 + 2Fc2)/3
1768 reflections	(Δ/σ)max < 0.001
160 parameters	Δρmax = 0.48 e Å−3
3 restraints	Δρmin = −0.62 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	0.5000	0.5000	0.5000	0.02370 (13)
N1	0.2660 (3)	0.6294 (3)	0.4304 (3)	0.0252 (6)
N2	0.3282 (3)	0.8094 (3)	0.4926 (3)	0.0280 (6)
N3	0.2042 (3)	0.8776 (3)	0.4406 (3)	0.0278 (6)
N4	0.0567 (3)	0.7454 (3)	0.3421 (3)	0.0274 (6)
N5	0.3041 (3)	0.1036 (3)	0.0476 (3)	0.0218 (5)
N6	0.4348 (3)	0.3262 (3)	0.2564 (3)	0.0242 (5)
O1W	0.6896 (3)	0.7364 (3)	0.4031 (3)	0.0297 (5)
H2W	0.7079	0.8454	0.4492	0.045*
H1W	0.7919	0.7268	0.3806	0.045*
C1	0.0999 (4)	0.5951 (4)	0.3384 (3)	0.0215 (6)
C2	−0.0149 (4)	0.4151 (4)	0.2423 (3)	0.0214 (6)
C3	0.0003 (4)	0.2630 (4)	0.2830 (4)	0.0258 (7)
H3	0.0763	0.2756	0.3757	0.031*
C4	−0.0950 (4)	0.0934 (4)	0.1889 (3)	0.0259 (7)
H4	−0.0818	−0.0071	0.2173	0.031*
C5	−0.2105 (4)	0.0742 (4)	0.0518 (3)	0.0207 (6)
C6	−0.2325 (4)	0.2233 (4)	0.0103 (4)	0.0284 (7)
H6	−0.3123	0.2100	−0.0806	0.034*
C7	−0.1346 (4)	0.3928 (4)	0.1053 (4)	0.0284 (7)
H7	−0.1489	0.4931	0.0773	0.034*
C8	0.3743 (4)	0.1495 (4)	0.2001 (3)	0.0241 (6)
H8	0.3793	0.0683	0.2573	0.029*
C9	0.4018 (4)	0.3952 (4)	0.1350 (4)	0.0272 (7)
H9	0.4304	0.5167	0.1406	0.033*
C10	0.3218 (4)	0.2606 (4)	0.0065 (4)	0.0272 (7)
H10	0.2857	0.2717	−0.0910	0.033*

	U11	U22	U33	U12	U13	U23
Cd1	0.02649 (19)	0.02043 (18)	0.02061 (19)	0.00771 (13)	−0.00038 (12)	0.00108 (12)
N1	0.0254 (14)	0.0177 (12)	0.0279 (14)	0.0069 (10)	−0.0013 (11)	0.0009 (11)
N2	0.0273 (14)	0.0175 (12)	0.0335 (15)	0.0036 (11)	0.0016 (11)	0.0025 (11)
N3	0.0287 (14)	0.0188 (13)	0.0337 (15)	0.0072 (11)	0.0035 (11)	0.0043 (11)
N4	0.0273 (14)	0.0208 (13)	0.0311 (15)	0.0078 (11)	0.0007 (11)	0.0040 (11)
N5	0.0237 (13)	0.0185 (12)	0.0198 (13)	0.0049 (10)	0.0007 (10)	0.0026 (10)
N6	0.0262 (13)	0.0199 (12)	0.0237 (14)	0.0065 (10)	0.0030 (10)	0.0028 (10)
O1W	0.0283 (11)	0.0214 (11)	0.0388 (13)	0.0080 (9)	0.0079 (10)	0.0061 (10)
C1	0.0202 (14)	0.0209 (14)	0.0228 (16)	0.0075 (12)	0.0042 (12)	0.0039 (12)
C2	0.0183 (14)	0.0210 (14)	0.0234 (16)	0.0061 (11)	0.0045 (12)	0.0028 (12)
C3	0.0248 (16)	0.0256 (16)	0.0215 (16)	0.0034 (12)	−0.0035 (12)	0.0058 (13)
C4	0.0295 (16)	0.0213 (15)	0.0241 (16)	0.0037 (12)	0.0004 (13)	0.0084 (13)
C5	0.0216 (15)	0.0183 (14)	0.0203 (15)	0.0060 (11)	0.0038 (12)	0.0020 (12)
C6	0.0288 (17)	0.0259 (16)	0.0246 (17)	0.0085 (13)	−0.0067 (13)	0.0024 (13)
C7	0.0315 (17)	0.0214 (15)	0.0312 (18)	0.0124 (13)	−0.0035 (13)	0.0052 (13)
C8	0.0288 (16)	0.0217 (15)	0.0206 (16)	0.0072 (12)	0.0010 (12)	0.0066 (12)
C9	0.0359 (17)	0.0188 (15)	0.0265 (17)	0.0064 (13)	0.0050 (13)	0.0093 (13)
C10	0.0383 (18)	0.0202 (15)	0.0213 (16)	0.0067 (13)	0.0001 (13)	0.0087 (13)

Cd1—N6	2.264 (2)	O1W—H1W	0.8500
Cd1—N6i	2.264 (2)	C1—C2	1.475 (4)
Cd1—N1	2.385 (2)	C2—C3	1.387 (4)
Cd1—N1i	2.385 (2)	C2—C7	1.395 (4)
Cd1—O1Wi	2.461 (2)	C3—C4	1.380 (4)
Cd1—O1W	2.461 (2)	C3—H3	0.9300
N1—C1	1.345 (4)	C4—C5	1.387 (4)
N1—N2	1.356 (3)	C4—H4	0.9300
N2—N3	1.306 (4)	C5—C6	1.383 (4)
N3—N4	1.363 (3)	C5—N5ii	1.442 (3)
N4—C1	1.335 (4)	C6—C7	1.386 (4)
N5—C8	1.356 (4)	C6—H6	0.9300
N5—C10	1.375 (4)	C7—H7	0.9300
N5—C5ii	1.442 (3)	C8—H8	0.9300
N6—C8	1.326 (4)	C9—C10	1.347 (4)
N6—C9	1.373 (4)	C9—H9	0.9300
O1W—H2W	0.8500	C10—H10	0.9300
N6—Cd1—N6i	180.000 (1)	N4—C1—N1	111.2 (2)
N6—Cd1—N1	89.45 (8)	N4—C1—C2	125.0 (2)
N6i—Cd1—N1	90.55 (8)	N1—C1—C2	123.8 (2)
N6—Cd1—N1i	90.55 (8)	C3—C2—C7	118.3 (3)
N6i—Cd1—N1i	89.45 (8)	C3—C2—C1	120.5 (3)
N1—Cd1—N1i	180.000 (1)	C7—C2—C1	121.2 (3)
N6—Cd1—O1Wi	94.50 (8)	C4—C3—C2	121.4 (3)
N6i—Cd1—O1Wi	85.50 (8)	C4—C3—H3	119.3
N1—Cd1—O1Wi	98.76 (8)	C2—C3—H3	119.3
N1i—Cd1—O1Wi	81.24 (8)	C3—C4—C5	119.4 (3)
N6—Cd1—O1W	85.50 (8)	C3—C4—H4	120.3
N6i—Cd1—O1W	94.50 (8)	C5—C4—H4	120.3
N1—Cd1—O1W	81.24 (8)	C6—C5—C4	120.4 (3)
N1i—Cd1—O1W	98.76 (8)	C6—C5—N5ii	120.9 (3)
O1Wi—Cd1—O1W	180.00 (7)	C4—C5—N5ii	118.7 (2)
C1—N1—N2	105.4 (2)	C5—C6—C7	119.5 (3)
C1—N1—Cd1	143.60 (19)	C5—C6—H6	120.3
N2—N1—Cd1	110.51 (17)	C7—C6—H6	120.3
N3—N2—N1	108.8 (2)	C6—C7—C2	120.9 (3)
N2—N3—N4	110.0 (2)	C6—C7—H7	119.5
C1—N4—N3	104.6 (2)	C2—C7—H7	119.5
C8—N5—C10	106.9 (2)	N6—C8—N5	110.7 (3)
C8—N5—C5ii	127.3 (2)	N6—C8—H8	124.7
C10—N5—C5ii	125.5 (2)	N5—C8—H8	124.7
C8—N6—C9	106.0 (2)	C10—C9—N6	109.8 (3)
C8—N6—Cd1	131.1 (2)	C10—C9—H9	125.1
C9—N6—Cd1	120.68 (19)	N6—C9—H9	125.1
Cd1—O1W—H2W	118.8	C9—C10—N5	106.6 (3)
Cd1—O1W—H1W	117.9	C9—C10—H10	126.7
H2W—O1W—H1W	108.2	N5—C10—H10	126.7
N6—Cd1—N1—C1	32.7 (4)	Cd1—N1—C1—N4	−170.3 (2)
N6i—Cd1—N1—C1	−147.3 (4)	N2—N1—C1—C2	177.5 (3)
N1i—Cd1—N1—C1	139 (100)	Cd1—N1—C1—C2	7.6 (5)
O1Wi—Cd1—N1—C1	−61.8 (4)	N4—C1—C2—C3	−156.3 (3)
O1W—Cd1—N1—C1	118.2 (4)	N1—C1—C2—C3	26.0 (4)
N6—Cd1—N1—N2	−136.9 (2)	N4—C1—C2—C7	26.6 (5)
N6i—Cd1—N1—N2	43.1 (2)	N1—C1—C2—C7	−151.0 (3)
N1i—Cd1—N1—N2	−30 (100)	C7—C2—C3—C4	2.2 (5)
O1Wi—Cd1—N1—N2	128.65 (19)	C1—C2—C3—C4	−175.0 (3)
O1W—Cd1—N1—N2	−51.35 (19)	C2—C3—C4—C5	−0.9 (5)
C1—N1—N2—N3	0.4 (3)	C3—C4—C5—C6	−0.9 (5)
Cd1—N1—N2—N3	174.02 (19)	C3—C4—C5—N5ii	177.9 (3)
N1—N2—N3—N4	−0.2 (3)	C4—C5—C6—C7	1.5 (5)
N2—N3—N4—C1	−0.1 (3)	N5ii—C5—C6—C7	−177.3 (3)
N6i—Cd1—N6—C8	−60 (100)	C5—C6—C7—C2	−0.3 (5)
N1—Cd1—N6—C8	−119.3 (3)	C3—C2—C7—C6	−1.5 (5)
N1i—Cd1—N6—C8	60.7 (3)	C1—C2—C7—C6	175.6 (3)
O1Wi—Cd1—N6—C8	−20.6 (3)	C9—N6—C8—N5	0.0 (3)
O1W—Cd1—N6—C8	159.4 (3)	Cd1—N6—C8—N5	162.55 (19)
N6i—Cd1—N6—C9	101 (100)	C10—N5—C8—N6	0.0 (3)
N1—Cd1—N6—C9	41.1 (2)	C5ii—N5—C8—N6	−174.1 (2)
N1i—Cd1—N6—C9	−138.9 (2)	C8—N6—C9—C10	0.0 (3)
O1Wi—Cd1—N6—C9	139.9 (2)	Cd1—N6—C9—C10	−164.8 (2)
O1W—Cd1—N6—C9	−40.1 (2)	N6—C9—C10—N5	0.0 (4)
N3—N4—C1—N1	0.3 (3)	C8—N5—C10—C9	0.0 (3)
N3—N4—C1—C2	−177.6 (3)	C5ii—N5—C10—C9	174.3 (3)
N2—N1—C1—N4	−0.5 (3)

D—H···A	D—H	H···A	D···A	D—H···A
O1W—H1W···N4iii	0.85	2.06	2.903 (3)	171
O1W—H2W···N3iv	0.85	2.11	2.953 (3)	171

Table 1

Selected bond lengths (Å)

Cd1—N6	2.264 (2)
Cd1—N1	2.385 (2)
Cd1—O1W	2.461 (2)

Table 2

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O1W—H1W⋯N4i	0.85	2.06	2.903 (3)	171
O1W—H2W⋯N3ii	0.85	2.11	2.953 (3)	171

Symmetry codes: (i) ; (ii) .