Poly[aqua­[μ3-5-(2-carboxyl­atophen­yl)-1H-tetra­zolato]zinc(II)]

Li, X.-Z.; Qu, Z.-R.

doi:10.1107/S1600536808013688

Volume 64
Part 6
Page m808
June 2008

Received 19 April 2008
Accepted 8 May 2008
Online 14 May 2008

Key indicators
Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.007 Å
R = 0.050
wR = 0.112
Data-to-parameter ratio = 14.8
Details

Poly[aqua[₃-5-(2-carboxylatophenyl)-1H-tetrazolato]zinc(II)]

Xiu-Zhi Li ^a and Zhi-Rong Qu ^a ^*

^aOrdered Matter Science Research Center, College of Chemistry and Chemical Engineering, Southeast University, Nanjing 210096, People's Republic of China
Correspondence e-mail: quzr@seu.edu.cn

The title coordination polymer, [Zn(C₈H₄N₄O₂)(H₂O)]_n, was prepared by the hydrothermal reaction of zinc nitrate and 2-(1H-tetrazol-5-yl)benzoic acid. Two types of coordinated zinc cations exist in the structure. One is tetrahedrally coordinated by two O and two N from two ligands, the other is octahedrally coordinated by two N and two O from two ligands at equatorial sites and by two O atoms of water molecules at axial sites, resulting in a two-dimensional framework. The crystal structure is stabilized by intramolecular O-HO and O-HN 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_r = 271.56
Monoclinic, C 2/c
a = 19.696 (8) Å
b = 7.1340 (18) Å
c = 14.932 (6) Å
= 114.39 (2)°
V = 1910.9 (12) Å³
Z = 8
Mo K radiation
= 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 > 2(I)
R_int = 0.085

Refinement

R[F² > 2(F²)] = 0.050
wR(F²) = 0.112
S = 1.08
2173 reflections
147 parameters
H-atom parameters constrained
_max = 0.63 e Å^-3
_min = -0.60 e Å^-3

Table 1
Hydrogen-bond geometry (Å, °)

D-HA	D-H	HA	DA	D-HA
O1W-H1WO1ⁱ	0.82	2.08	2.804 (4)	147
O1W-H2WN3ⁱⁱ	0.79	2.25	2.976 (5)	155
Symmetry codes: (i) $[x, -y, z+{\script{1\over 2}}]$ ; (ii) -x+2, -y+1, -z+1.

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).

Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: RZ2210 ).

Acknowledgements

This work was supported by a Start-up Grant from Southeast University to ZRQ.

References

Dunica, J. V., Pierce, M. E. & Santella, J. B. III (1991). J. Org. Chem. 56, 2395-2400.
Ferguson, G. (1999). PRPKAPPA. University of Guelph, Canada.
Hu, B., Xu, X.-B., Li, Y.-X. & Ye, H.-Y. (2007). Acta Cryst. E63, m2698.
Li, J.-T., Tao, J., Huang, R.-B. & Zhang, L.-S. (2005). Acta Cryst. E61, m984-m985.
Rigaku (2005). CrystalClear. Rigaku Corporation, Tokyo, Japan.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
Wang, X.-S., Tang, Y.-Z., Huang, X.-F., Qu, Z.-R., Che, C.-M., Chan, C. W. H. & Xiong, R.-G. (2005). Inorg. Chem. 44, 5278-5285.
Wittenberger, S. J. & Donner, B. G. (1993). J. Org. Chem. 58, 4139-4141.
Xiong, R.-G., Xue, X., Zhao, H., You, X.-Z., Abrahams, B. F. & Xue, Z.-L. (2002). Angew. Chem. Int. Ed. 41, 3800-3803.
Xue, X., Wang, X.-S., Wang, L.-Z., Xiong, R.-G., Abrahams, B. F., You, X.-Z., Xue, Z.-L. & Che, C.-M. (2002). Inorg. Chem. 41, 3800-3803.

metal-organic compounds

Poly[aqua[3-5-(2-carboxylatophenyl)-1H-tetrazolato]zinc(II)]