Poly[aqua-[μ(3)-5-(2-carboxyl-atophen-yl)-1H-tetra-zolato]zinc(II)].

The title coordination polymer, [Zn(C(8)H(4)N(4)O(2))(H(2)O)](n), was prepared by the hydro-thermal reaction of zinc nitrate and 2-(1H-tetra-zol-5-yl)benzoic acid. Two types of coordinated zinc cations exist in the structure. One is tetra-hedrally coordinated by two O and two N from two ligands, the other is octa-hedrally coordinated by two N and two O from two ligands at equatorial sites and by two O atoms of water mol-ecules at axial sites, resulting in a two-dimensional framework. The crystal structure is stabilized by intra-molecular O-H⋯O and O-H⋯N hydrogen bonds.

Related literature

For the chemistry of tetra­zoles, 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 ▶). For the crystal structure of a related compound, see: Li et al. (2005 ▶).

Experimental

Crystal data

[Zn(C8H4N4O2)(H2O)]

M = 271.56

Monoclinic,

a = 19.696 (8) Å

b = 7.1340 (18) Å

c = 14.932 (6) Å

β = 114.39 (2)°

V = 1910.9 (12) Å3

Z = 8

Mo Kα radiation

μ = 2.57 mm−1

T = 293 (2) K

0.07 × 0.07 × 0.06 mm

Data collection

Rigaku SCXmini diffractometer

Absorption correction: multi-scan (CrystalClear; Rigaku, 2005 ▶) T min = 0.835, T max = 0.860

9320 measured reflections

2173 independent reflections

1623 reflections with I > 2σ(I)

R int = 0.085

Refinement

R[F 2 > 2σ(F 2)] = 0.050

wR(F 2) = 0.112

S = 1.08

2173 reflections

147 parameters

H-atom parameters constrained

Δρmax = 0.63 e Å−3

Δρmin = −0.60 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/S1600536808013688/rz2210sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536808013688/rz2210Isup2.hkl

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

[Zn(C8H4N4O2)(H2O)]	F000 = 1088.0
Mr = 271.56	Dx = 1.888 Mg m−3
Monoclinic, C2/c	Mo Kα radiation λ = 0.71073 Å
Hall symbol: -C 2yc	Cell parameters from 1979 reflections
a = 19.696 (8) Å	θ = 3.1–27.5º
b = 7.1340 (18) Å	µ = 2.57 mm−1
c = 14.932 (6) Å	T = 293 (2) K
β = 114.39 (2)º	Block, colourless
V = 1910.9 (12) Å3	0.07 × 0.07 × 0.06 mm
Z = 8

Rigaku SCXmini diffractometer	2173 independent reflections
Radiation source: fine-focus sealed tube	1623 reflections with I > 2σ(I)
Monochromator: graphite	Rint = 0.085
Detector resolution: 13.6612 pixels mm-1	θmax = 27.5º
T = 293(2) K	θmin = 3.1º
ω scans	h = −25→25
Absorption correction: multi-scan(CrystalClear; Rigaku, 2005)	k = −9→9
Tmin = 0.835, Tmax = 0.860	l = −19→19
9320 measured reflections

Refinement on F2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.050	H-atom parameters constrained
wR(F2) = 0.112	w = 1/[σ2(Fo2) + (0.0929P)2 + 0.0509P] whereP = (Fo2 + 2Fc2)/3
S = 1.08	(Δ/σ)max < 0.001
2173 reflections	Δρmax = 0.63 e Å−3
147 parameters	Δρmin = −0.60 e Å−3
Primary atom site location: structure-invariant direct methods	Extinction correction: none

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 F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > σ(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ 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
Zn1	1.0000	−0.31787 (9)	0.2500	0.0245 (2)
Zn2	1.0000	0.0000	0.5000	0.0242 (2)
C1	0.9761 (2)	0.3503 (5)	0.3649 (3)	0.0202 (8)
C2	0.8990 (2)	0.3170 (6)	0.2905 (3)	0.0213 (8)
C3	0.8527 (2)	0.4731 (6)	0.2629 (3)	0.0289 (10)
H3	0.8693	0.5859	0.2959	0.035*
C4	0.7821 (3)	0.4630 (6)	0.1866 (4)	0.0383 (12)
H4	0.7514	0.5681	0.1693	0.046*
C5	0.7577 (3)	0.2978 (7)	0.1370 (4)	0.0410 (12)
H5	0.7104	0.2910	0.0858	0.049*
C6	0.8032 (3)	0.1407 (6)	0.1630 (3)	0.0339 (11)
H6	0.7864	0.0299	0.1279	0.041*
C7	0.8733 (2)	0.1459 (6)	0.2405 (3)	0.0222 (9)
C8	0.9165 (2)	−0.0327 (5)	0.2671 (3)	0.0217 (9)
N1	1.0151 (2)	0.2573 (5)	0.4466 (2)	0.0241 (8)
N2	1.0788 (2)	0.3533 (5)	0.4939 (3)	0.0295 (9)
N3	1.0792 (2)	0.4999 (5)	0.4424 (3)	0.0280 (8)
N4	1.01491 (19)	0.5018 (4)	0.3598 (2)	0.0220 (7)
O1	0.91662 (17)	−0.1326 (4)	0.1958 (2)	0.0270 (7)
O2	0.94994 (17)	−0.0846 (4)	0.3536 (2)	0.0314 (7)
O1W	0.89412 (16)	0.0990 (4)	0.4984 (2)	0.0322 (7)
H1W	0.8913	0.0681	0.5497	0.048*
H2W	0.8872	0.2061	0.5035	0.048*

	U11	U22	U33	U12	U13	U23
Zn1	0.0335 (4)	0.0167 (3)	0.0215 (4)	0.000	0.0097 (3)	0.000
Zn2	0.0341 (4)	0.0186 (4)	0.0186 (4)	−0.0009 (3)	0.0097 (3)	0.0027 (3)
C1	0.026 (2)	0.0153 (19)	0.021 (2)	−0.0018 (17)	0.0104 (17)	0.0000 (16)
C2	0.021 (2)	0.022 (2)	0.0183 (19)	−0.0016 (17)	0.0057 (17)	0.0025 (16)
C3	0.032 (2)	0.023 (2)	0.030 (2)	0.0042 (19)	0.011 (2)	0.0001 (18)
C4	0.031 (3)	0.033 (3)	0.045 (3)	0.013 (2)	0.009 (2)	0.003 (2)
C5	0.026 (2)	0.043 (3)	0.039 (3)	0.004 (2)	−0.002 (2)	−0.001 (2)
C6	0.029 (2)	0.029 (2)	0.035 (3)	0.001 (2)	0.004 (2)	−0.004 (2)
C7	0.024 (2)	0.019 (2)	0.022 (2)	0.0019 (17)	0.0094 (18)	0.0021 (16)
C8	0.023 (2)	0.021 (2)	0.021 (2)	−0.0050 (16)	0.0088 (18)	−0.0013 (16)
N1	0.032 (2)	0.0186 (17)	0.0189 (17)	−0.0044 (15)	0.0083 (16)	0.0033 (14)
N2	0.029 (2)	0.0235 (19)	0.030 (2)	−0.0030 (16)	0.0062 (17)	0.0079 (16)
N3	0.031 (2)	0.0223 (19)	0.0235 (19)	−0.0053 (15)	0.0041 (17)	0.0025 (14)
N4	0.0271 (18)	0.0168 (17)	0.0210 (18)	−0.0020 (14)	0.0088 (15)	0.0001 (13)
O1	0.0390 (18)	0.0226 (15)	0.0179 (14)	0.0056 (13)	0.0101 (13)	−0.0029 (12)
O2	0.048 (2)	0.0232 (16)	0.0191 (15)	0.0050 (14)	0.0100 (15)	−0.0004 (12)
O1W	0.0385 (18)	0.0309 (17)	0.0284 (17)	0.0003 (15)	0.0150 (15)	−0.0012 (14)

Zn1—O1i	2.000 (3)	C3—H3	0.9300
Zn1—O1	2.000 (3)	C4—C5	1.369 (6)
Zn1—N4ii	2.008 (3)	C4—H4	0.9300
Zn1—N4iii	2.008 (3)	C5—C6	1.387 (6)
Zn2—N1	2.072 (3)	C5—H5	0.9300
Zn2—N1iv	2.072 (3)	C6—C7	1.389 (6)
Zn2—O2iv	2.082 (3)	C6—H6	0.9300
Zn2—O2	2.082 (3)	C7—C8	1.491 (5)
Zn2—O1Wiv	2.193 (3)	C8—O2	1.240 (5)
Zn2—O1W	2.193 (3)	C8—O1	1.281 (5)
C1—N1	1.321 (5)	N1—N2	1.345 (5)
C1—N4	1.343 (5)	N2—N3	1.300 (4)
C1—C2	1.484 (5)	N3—N4	1.353 (5)
C2—C3	1.390 (5)	N4—Zn1v	2.008 (3)
C2—C7	1.411 (5)	O1W—H1W	0.8200
C3—C4	1.389 (6)	O1W—H2W	0.7851
O1i—Zn1—O1	97.27 (17)	C2—C3—H3	119.5
O1i—Zn1—N4ii	124.90 (13)	C5—C4—C3	119.8 (4)
O1—Zn1—N4ii	105.93 (12)	C5—C4—H4	120.1
O1i—Zn1—N4iii	105.93 (12)	C3—C4—H4	120.1
O1—Zn1—N4iii	124.90 (13)	C4—C5—C6	120.2 (4)
N4ii—Zn1—N4iii	100.34 (19)	C4—C5—H5	119.9
N1—Zn2—N1iv	180.000 (1)	C6—C5—H5	119.9
N1—Zn2—O2iv	93.81 (13)	C5—C6—C7	121.1 (4)
N1iv—Zn2—O2iv	86.19 (13)	C5—C6—H6	119.4
N1—Zn2—O2	86.19 (13)	C7—C6—H6	119.4
N1iv—Zn2—O2	93.81 (13)	C6—C7—C2	118.7 (4)
O2iv—Zn2—O2	180.000 (1)	C6—C7—C8	117.4 (4)
N1—Zn2—O1Wiv	90.11 (13)	C2—C7—C8	123.9 (3)
N1iv—Zn2—O1Wiv	89.89 (13)	O2—C8—O1	121.1 (4)
O2iv—Zn2—O1Wiv	92.66 (12)	O2—C8—C7	122.1 (4)
O2—Zn2—O1Wiv	87.34 (12)	O1—C8—C7	116.8 (4)
N1—Zn2—O1W	89.89 (13)	C1—N1—N2	106.9 (3)
N1iv—Zn2—O1W	90.11 (13)	C1—N1—Zn2	132.8 (3)
O2iv—Zn2—O1W	87.34 (12)	N2—N1—Zn2	120.0 (3)
O2—Zn2—O1W	92.66 (12)	N3—N2—N1	109.3 (3)
O1Wiv—Zn2—O1W	180.000 (1)	N2—N3—N4	108.4 (3)
N1—C1—N4	109.2 (4)	C1—N4—N3	106.3 (3)
N1—C1—C2	129.5 (4)	C1—N4—Zn1v	131.8 (3)
N4—C1—C2	121.1 (3)	N3—N4—Zn1v	121.1 (3)
C3—C2—C7	119.2 (4)	C8—O1—Zn1	108.4 (3)
C3—C2—C1	115.9 (4)	C8—O2—Zn2	145.6 (3)
C7—C2—C1	124.5 (4)	Zn2—O1W—H1W	109.5
C4—C3—C2	120.9 (4)	Zn2—O1W—H2W	121.0
C4—C3—H3	119.5	H1W—O1W—H2W	95.2

D—H···A	D—H	H···A	D···A	D—H···A
O1W—H1W···O1vi	0.82	2.08	2.804 (4)	147
O1W—H2W···N3vii	0.79	2.25	2.976 (5)	155

Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O1W—H1W⋯O1i	0.82	2.08	2.804 (4)	147
O1W—H2W⋯N3ii	0.79	2.25	2.976 (5)	155

Symmetry codes: (i) ; (ii) .