Poly[diaqua-1κO-bis[μ(3)-2-(1H-tetra-zol-5-yl)benzoato(2-)]dicadmium(II)].

The title compound, [Cd(2)(C(8)H(4)N(4)O(2))(2)(H(2)O)(2)](n), is a coordination polymer prepared by the hydro-thermal reaction of cadmium(II) chloride and 2-(1H-tetra-zol-5-yl)benzoic acid. Two types of coordinated cadmium cations exist in the structure. One is located on a twofold axis and is coordinated by four O and two N atoms from four symmetry-related ligands, forming a trigonal-prismatic coordination polyhedron. The other is located on an inversion center and is octa-hedrally coordinated by two N and two O atoms from two ligands in equatorial sites, and two water mol-ecules in axial sites. The organic ligand bridges three Cd atoms, through a carboxyl-ate group and two N atoms of the tetra-zolate unit. This mode of coordination results in a two-dimensional framework. The crystal structure is stabilized by inter-molecular O-H⋯O and O-H⋯N hydrogen bonds.

Related literature

For the chemistry of tetra­zole derivatives, see: Xiong et al. (2002 ▶); Xue et al. (2002 ▶); Dunica et al. (1991 ▶); Wang et al. (2005 ▶); Wittenberger et al. (1993 ▶); Hu et al. (2007 ▶).

Experimental

Crystal data

[Cd2(C8H4N4O2)2(H2O)2]

M = 637.16

Monoclinic,

a = 19.886 (4) Å

b = 7.3522 (15) Å

c = 15.409 (3) Å

β = 115.97 (3)°

V = 2025.4 (7) Å3

Z = 4

Mo Kα radiation

μ = 2.15 mm−1

T = 293 (2) K

0.35 × 0.30 × 0.10 mm

Data collection

Rigaku SCXmini diffractometer

Absorption correction: multi-scan (CrystalClear; Rigaku, 2005 ▶) T min = 0.473, T max = 0.809

8913 measured reflections

1976 independent reflections

1922 reflections with I > 2σ(I)

R int = 0.029

Refinement

R[F 2 > 2σ(F 2)] = 0.018

wR(F 2) = 0.046

S = 1.13

1976 reflections

156 parameters

H atoms treated by a mixture of independent and constrained refinement

Δρmax = 0.36 e Å−3

Δρmin = −0.42 e Å−3

Data collection: CrystalClear (Rigaku, 2005 ▶); cell refinement: CrystalClear; data reduction: CrystalClear; 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: PRPKAPPA (Ferguson, 1999 ▶).

Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536808020503/bh2178sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536808020503/bh2178Isup2.hkl

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

[Cd2(C8H4N4O2)2(H2O)2]	F000 = 1232
Mr = 637.16	Dx = 2.090 Mg m−3
Monoclinic, C2/c	Mo Kα radiation λ = 0.71073 Å
Hall symbol: -C 2yc	Cell parameters from 0 reflections
a = 19.886 (4) Å	θ = 3.1–27.5º
b = 7.3522 (15) Å	µ = 2.15 mm−1
c = 15.409 (3) Å	T = 293 (2) K
β = 115.97 (3)º	Block, colourless
V = 2025.4 (7) Å3	0.35 × 0.30 × 0.10 mm
Z = 4

Rigaku SCXmini diffractometer	1976 independent reflections
Radiation source: fine-focus sealed tube	1922 reflections with I > 2σ(I)
Monochromator: graphite	Rint = 0.029
Detector resolution: 13.6612 pixels mm-1	θmax = 26.0º
T = 293(2) K	θmin = 3.0º
CCD Profile fitting scans	h = −24→24
Absorption correction: multi-scan(CrystalClear; Rigaku, 2005)	k = −9→9
Tmin = 0.473, Tmax = 0.809	l = −18→18
8913 measured reflections

Refinement on F2	Hydrogen site location: inferred from neighbouring sites
Least-squares matrix: full	H atoms treated by a mixture of independent and constrained refinement
R[F2 > 2σ(F2)] = 0.018	w = 1/[σ2(Fo2) + (0.0214P)2 + 3.1517P] where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.046	(Δ/σ)max = 0.001
S = 1.13	Δρmax = 0.36 e Å−3
1976 reflections	Δρmin = −0.42 e Å−3
156 parameters	Extinction correction: SHELXL97 (Sheldrick, 2008), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methods	Extinction coefficient: 0.00235 (14)
Secondary atom site location: difference Fourier map

	x	y	z	Uiso*/Ueq
Cd1	0.0000	0.21274 (3)	0.2500	0.02355 (9)
Cd2	0.0000	0.5000	0.0000	0.02567 (9)
O1	0.05131 (10)	0.4374 (2)	0.16197 (11)	0.0376 (4)
O1W	0.11318 (10)	0.6113 (3)	0.00533 (13)	0.0352 (4)
H1W	0.115 (2)	0.579 (5)	−0.040 (3)	0.063 (11)*
H2W	0.115 (2)	0.730 (6)	0.006 (3)	0.071 (11)*
O2	0.09395 (10)	0.4136 (2)	0.31727 (11)	0.0361 (4)
N1	−0.01798 (10)	1.0095 (2)	0.13491 (13)	0.0239 (4)
N2	−0.08259 (11)	1.0024 (2)	0.05335 (14)	0.0303 (4)
N3	−0.08190 (11)	0.8588 (3)	0.00480 (13)	0.0319 (4)
N4	−0.01705 (10)	0.7689 (2)	0.05357 (13)	0.0264 (4)
C1	0.12913 (12)	0.6784 (3)	0.26098 (15)	0.0235 (4)
C2	0.09950 (11)	0.8385 (3)	0.20847 (14)	0.0223 (4)
C3	0.14406 (14)	0.9941 (3)	0.23224 (17)	0.0308 (5)
H3	0.1253	1.1003	0.1971	0.037*
C4	0.21556 (14)	0.9938 (3)	0.3061 (2)	0.0409 (6)
H4	0.2444	1.0989	0.3208	0.049*
C5	0.24392 (14)	0.8370 (4)	0.3581 (2)	0.0450 (6)
H5	0.2921	0.8361	0.4082	0.054*
C6	0.20091 (13)	0.6821 (3)	0.33610 (17)	0.0361 (5)
H6	0.2203	0.5772	0.3722	0.043*
C7	0.08845 (12)	0.5008 (3)	0.24438 (16)	0.0225 (4)
C8	0.02201 (11)	0.8642 (3)	0.13370 (14)	0.0204 (4)

	U11	U22	U33	U12	U13	U23
Cd1	0.03345 (14)	0.01501 (12)	0.01947 (13)	0.000	0.00909 (9)	0.000
Cd2	0.03771 (15)	0.01834 (13)	0.01698 (13)	0.00252 (8)	0.00830 (10)	−0.00369 (7)
O1	0.0559 (11)	0.0246 (8)	0.0209 (8)	−0.0100 (8)	0.0062 (7)	−0.0002 (6)
O1W	0.0392 (10)	0.0341 (10)	0.0287 (9)	0.0054 (7)	0.0116 (7)	0.0008 (7)
O2	0.0511 (10)	0.0304 (9)	0.0210 (7)	−0.0135 (8)	0.0105 (7)	0.0019 (6)
N1	0.0276 (9)	0.0179 (8)	0.0205 (9)	0.0017 (7)	0.0052 (7)	−0.0029 (6)
N2	0.0298 (10)	0.0247 (10)	0.0277 (10)	0.0045 (7)	0.0047 (8)	−0.0028 (7)
N3	0.0328 (10)	0.0261 (10)	0.0259 (9)	0.0037 (8)	0.0028 (8)	−0.0050 (8)
N4	0.0298 (9)	0.0218 (9)	0.0214 (9)	0.0027 (7)	0.0053 (7)	−0.0048 (7)
C1	0.0256 (10)	0.0215 (10)	0.0223 (10)	−0.0005 (8)	0.0095 (8)	−0.0014 (8)
C2	0.0256 (10)	0.0211 (10)	0.0204 (10)	−0.0008 (8)	0.0102 (8)	−0.0019 (8)
C3	0.0334 (13)	0.0233 (11)	0.0325 (13)	−0.0042 (9)	0.0113 (10)	0.0011 (8)
C4	0.0319 (13)	0.0332 (13)	0.0482 (16)	−0.0132 (10)	0.0090 (11)	−0.0041 (10)
C5	0.0262 (12)	0.0430 (14)	0.0456 (15)	−0.0062 (11)	−0.0029 (10)	0.0007 (12)
C6	0.0295 (12)	0.0306 (12)	0.0352 (13)	0.0011 (10)	0.0022 (10)	0.0063 (10)
C7	0.0242 (11)	0.0199 (10)	0.0212 (11)	0.0029 (7)	0.0077 (9)	0.0006 (7)
C8	0.0264 (10)	0.0156 (9)	0.0195 (9)	−0.0017 (8)	0.0102 (8)	−0.0010 (7)

Cd1—N1i	2.2251 (17)	N1—N2	1.349 (3)
Cd1—N1ii	2.2251 (17)	N1—Cd1v	2.2251 (17)
Cd1—O2	2.2473 (16)	N2—N3	1.298 (3)
Cd1—O2iii	2.2473 (16)	N3—N4	1.347 (3)
Cd1—O1	2.6117 (17)	N4—C8	1.333 (3)
Cd1—O1iii	2.6118 (17)	C1—C6	1.390 (3)
Cd1—C7iii	2.779 (2)	C1—C2	1.404 (3)
Cd2—N4iv	2.2251 (18)	C1—C7	1.498 (3)
Cd2—N4	2.2251 (18)	C2—C3	1.394 (3)
Cd2—O1	2.2916 (16)	C2—C8	1.477 (3)
Cd2—O1iv	2.2916 (16)	C3—C4	1.378 (4)
Cd2—O1W	2.3623 (19)	C3—H3	0.9300
Cd2—O1Wiv	2.3623 (19)	C4—C5	1.376 (4)
O1—C7	1.247 (3)	C4—H4	0.9300
O1W—H1W	0.75 (4)	C5—C6	1.375 (3)
O1W—H2W	0.87 (4)	C5—H5	0.9300
O2—C7	1.256 (3)	C6—H6	0.9300
N1—C8	1.337 (3)
N1i—Cd1—N1ii	95.61 (9)	Cd2—O1—Cd1	127.14 (7)
N1i—Cd1—O2	128.32 (7)	Cd2—O1W—H1W	107 (3)
N1ii—Cd1—O2	105.23 (6)	Cd2—O1W—H2W	112 (2)
N1i—Cd1—O2iii	105.23 (6)	H1W—O1W—H2W	108 (4)
N1ii—Cd1—O2iii	128.32 (7)	C7—O2—Cd1	101.17 (13)
O2—Cd1—O2iii	97.83 (9)	C8—N1—N2	106.63 (16)
N1i—Cd1—O1	88.50 (6)	C8—N1—Cd1v	131.21 (14)
N1ii—Cd1—O1	151.13 (6)	N2—N1—Cd1v	121.56 (13)
O2—Cd1—O1	52.34 (5)	N3—N2—N1	108.79 (17)
O2iii—Cd1—O1	77.28 (6)	N2—N3—N4	109.07 (17)
N1i—Cd1—O1iii	151.13 (6)	C8—N4—N3	106.63 (17)
N1ii—Cd1—O1iii	88.50 (6)	C8—N4—Cd2	133.51 (14)
O2—Cd1—O1iii	77.28 (6)	N3—N4—Cd2	119.53 (13)
O2iii—Cd1—O1iii	52.34 (5)	C6—C1—C2	118.9 (2)
O1—Cd1—O1iii	101.55 (8)	C6—C1—C7	116.11 (19)
N1i—Cd1—C7iii	130.83 (7)	C2—C1—C7	125.01 (19)
N1ii—Cd1—C7iii	111.72 (7)	C3—C2—C1	118.60 (19)
O2—Cd1—C7iii	83.94 (7)	C3—C2—C8	115.22 (19)
O2iii—Cd1—C7iii	26.32 (6)	C1—C2—C8	126.00 (18)
O1—Cd1—C7iii	86.03 (6)	C4—C3—C2	121.5 (2)
O1iii—Cd1—C7iii	26.51 (6)	C4—C3—H3	119.2
N4iv—Cd2—N4	180.00 (10)	C2—C3—H3	119.3
N4iv—Cd2—O1	99.09 (6)	C5—C4—C3	119.6 (2)
N4—Cd2—O1	80.91 (6)	C5—C4—H4	120.2
N4iv—Cd2—O1iv	80.91 (6)	C3—C4—H4	120.2
N4—Cd2—O1iv	99.09 (6)	C6—C5—C4	119.9 (2)
O1—Cd2—O1iv	180.0	C6—C5—H5	120.1
N4iv—Cd2—O1W	91.33 (7)	C4—C5—H5	120.0
N4—Cd2—O1W	88.67 (7)	C5—C6—C1	121.5 (2)
O1—Cd2—O1W	93.94 (7)	C5—C6—H6	119.3
O1iv—Cd2—O1W	86.06 (7)	C1—C6—H6	119.2
N4iv—Cd2—O1Wiv	88.67 (7)	O1—C7—O2	120.06 (19)
N4—Cd2—O1Wiv	91.33 (7)	O1—C7—C1	122.33 (19)
O1—Cd2—O1Wiv	86.06 (7)	O2—C7—C1	117.60 (19)
O1iv—Cd2—O1Wiv	93.94 (7)	N4—C8—N1	108.88 (18)
O1W—Cd2—O1Wiv	180.00 (9)	N4—C8—C2	129.86 (18)
C7—O1—Cd2	144.77 (14)	N1—C8—C2	120.98 (17)
C7—O1—Cd1	84.22 (13)

D—H···A	D—H	H···A	D···A	D—H···A
O1W—H1W···O2vi	0.75 (4)	2.06 (4)	2.758 (2)	156 (4)
O1W—H2W···N2vii	0.87 (4)	2.14 (4)	2.961 (3)	155 (3)

Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O1W—H1W⋯O2i	0.75 (4)	2.06 (4)	2.758 (2)	156 (4)
O1W—H2W⋯N2ii	0.87 (4)	2.14 (4)	2.961 (3)	155 (3)

Symmetry codes: (i) ; (ii) .