[Journal logo]

Volume 68 
Part 9 
Page m1150  
September 2012  

Received 12 July 2012
Accepted 31 July 2012
Online 4 August 2012

Key indicators
Single-crystal X-ray study
T = 293 K
Mean [sigma](C-C) = 0.003 Å
R = 0.027
wR = 0.099
Data-to-parameter ratio = 13.7
Details
Open access

Poly[[diaqua([mu]8-benzene-1,2,4,5-tetracarboxylato)calciumzinc] monohydrate]

aPharmacy College, Henan University of Traditional Chinese Medicine, Zhengzhou 450008, People's Republic of China
Correspondence e-mail: 13623712409@139.com

In the title complex, {[CaZn(C10H2O8)(H2O)2]·H2O}n, the ZnII ion is coordinated by four O atoms from four benzene-1,2,4,5-tetracarboxylate anions in a distorted tetrahedral geometry. The CaII ion is eight-coordinated by six O atoms from four benzene-1,2,4,5-tetracarboxylate anions and by two water molecules in a distorted square-antiprismatic geometry. The CaII and ZnII ions and the lattice water molecule are located on twofold rotation axes; the centroid of the benzene-1,2,4,5-tetracarboxylate anion is located on a centre of inversion. The [mu]8-bridging mode of the anion results in the formation of a three-dimensional structure with channels extending along [100] in which lattice water molecules are situated. Intermolecular O-H...O hydrogen bonds involving the coordinating and lattice water molecules as donors and the carboxylate O atoms and lattice water molecules as acceptors are present in the structure.

Related literature

For background to complexes based on benzene-1,2,4,5-tetracarboxylic acid and its anions, see: Prajapati et al. (2009[Prajapati, R., Mishra, L., Kimura, K. & Raghavaiah, P. (2009). Polyhedron, 28, 600-608.]); Xie et al. (2008[Xie, Z.-L., Feng, M.-L., Li, J.-R. & Huang, X.-Y. (2008). Inorg. Chem. Commun. 11, 1143-1146.]).

[Scheme 1]

Experimental

Crystal data
  • [CaZn(C10H2O8)(H2O)2]·H2O

  • Mr = 409.61

  • Monoclinic, P 2/c

  • a = 6.2006 (12) Å

  • b = 9.770 (2) Å

  • c = 11.259 (3) Å

  • [beta] = 115.33 (2)°

  • V = 616.5 (2) Å3

  • Z = 2

  • Mo K[alpha] radiation

  • [mu] = 2.47 mm-1

  • T = 293 K

  • 0.19 × 0.17 × 0.14 mm

Data collection
  • Rigaku Saturn CCD diffractometer

  • Absorption correction: multi-scan (CrystalClear; Rigaku/MSC, 2004[Rigaku/MSC (2004). CrystalClear. Rigaku/MSC Inc., The Woodlands, Texas, USA.]) Tmin = 0.651, Tmax = 0.723

  • 3849 measured reflections

  • 1447 independent reflections

  • 1360 reflections with I > 2[sigma](I)

  • Rint = 0.027

Refinement
  • R[F2 > 2[sigma](F2)] = 0.027

  • wR(F2) = 0.099

  • S = 0.84

  • 1447 reflections

  • 106 parameters

  • H-atom parameters constrained

  • [Delta][rho]max = 0.38 e Å-3

  • [Delta][rho]min = -0.56 e Å-3

Table 1
Hydrogen-bond geometry (Å, °)

D-H...A D-H H...A D...A D-H...A
O6-H6...O4 0.85 2.49 3.255 (4) 151
O5-H5A...O6i 0.85 2.11 2.914 (4) 157
O5-H5B...O1ii 0.85 2.16 2.951 (2) 156
Symmetry codes: (i) -x+1, -y, -z; (ii) -x, -y-1, -z.

Data collection: CrystalClear (Rigaku/MSC, 2004[Rigaku/MSC (2004). CrystalClear. Rigaku/MSC Inc., The Woodlands, Texas, USA.]); cell refinement: CrystalClear; data reduction: CrystalClear; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); molecular graphics: SHELXTL (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); software used to prepare material for publication: publCIF (Westrip, 2010[Westrip, S. P. (2010). J. Appl. Cryst. 43, 920-925.]).


Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: WM2661 ).


Acknowledgements

This study was supported by the Science and Technology Department of Henan Province (082102330003).

References

Prajapati, R., Mishra, L., Kimura, K. & Raghavaiah, P. (2009). Polyhedron, 28, 600-608.  [ISI] [CSD] [CrossRef] [ChemPort]
Rigaku/MSC (2004). CrystalClear. Rigaku/MSC Inc., The Woodlands, Texas, USA.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [details]
Westrip, S. P. (2010). J. Appl. Cryst. 43, 920-925.  [ISI] [CrossRef] [ChemPort] [details]
Xie, Z.-L., Feng, M.-L., Li, J.-R. & Huang, X.-Y. (2008). Inorg. Chem. Commun. 11, 1143-1146.  [ISI] [CSD] [CrossRef] [ChemPort]


Acta Cryst (2012). E68, m1150  [ doi:10.1107/S1600536812034113 ]

This is an open-access article distributed under the terms of the Creative Commons Attribution Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.