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Volume 67 
Part 1 
Page m126  
January 2011  

Received 1 December 2010
Accepted 20 December 2010
Online 24 December 2010

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Key indicators
Single-crystal X-ray study
T = 110 K
Mean [sigma](C-C) = 0.003 Å
R = 0.017
wR = 0.045
Data-to-parameter ratio = 14.4
Details
Open access

Diaquabis(2-oxo-2H-chromene-3-carboxylato-[kappa]2O2,O3)cadmium

Yue Cui,a Qian Gao,a Huan-Huan Wang,a Lin Wanga and Ya-Bo Xiea*

aCollege of Environmental and Energy Engineering, Beijing University of Technology, Beijing 100124, People's Republic of China
Correspondence e-mail: xieyabo@bjut.edu.cn

In the title mononuclear cadmium complex, [Cd(C10H5O4)2(H2O)2], the CdII atom, located on a crystallographic inversion center, exhibits a slightly distorted octahedral geometry and is six-coordinated by two O atoms from water molecules in the axial positions and four O atoms from two deprotonated coumarin-3-carboxylic acid ligands in the equatorial plane. Angles around the CdII atom vary between 81.00 (5) and 99.00 (0)°. The Cd-O bond lengths vary between 2.1961 (13) and 2.3360 (13) Å. O-H...O hydrogen bonds between the H atoms of coordinated water molecules and the O atoms of carboxylate groups link the complex molecules into layers parallel to the ab plane.

Related literature

For background to topological networks, see: Lin et al. (2010[Lin, J. D., Long, X. F., Lin, P. & Du, S. W. (2010). Cryst. Growth Des. 10, 146-157.]). For applications of self-assembling systems with organic ligands containing O donors, see: Bischof et al. (2010[Bischof, S. M., Ess, D. H., Meier, S. K., Oxgaard, J., Nielsen, R. J., Bhalla, G., Goddard, W. A. & Periana, R. A. (2010). Organometallics, 29, 742-756.]); Chen et al. (2008[Chen, L. F., Li, Z. J., Qin, Y. Y., Cheng, J. K. & Yao, Y. G. (2008). J. Mol. Struct. 892, 278-282.]); Ghoshal et al. (2007[Ghoshal, D., Ghosh, A. K., Mostafa, G., Ribas, J. & Chaudhuri, N. R. (2007). Inorg. Chim. Acta, 360, 1771-1775.]); Li & Zhou (2009[Li, J. R. & Zhou, H. C. (2009). Angew. Chem. Int. Ed. 48, 1-5.]). For related structures, see: Georgieva et al. (2007[Georgieva, I., Trendafilova, N., Aquino, A. J. A. & Lischka, H. (2007). Inorg. Chem. 46, 10926-10936.]); Li et al. (2009[Li, N., Gou, L., Hu, H. M., Chen, S. H., Chen, X. L., Wang, B. W., Wu, Q. R., Yang, M. L. & Xue, G. L. (2009). Inorg. Chim. Acta, 362, 3475-3483.]).

[Scheme 1]

Experimental

Crystal data

  • [Cd(C10H5O4)2(H2O)2]

  • Mr = 526.72

  • Triclinic, [P \overline 1]

  • a = 6.6736 (13) Å

  • b = 6.8838 (14) Å

  • c = 10.477 (2) Å

  • [alpha] = 93.37 (3)°

  • [beta] = 91.46 (3)°

  • [gamma] = 112.07 (3)°

  • V = 444.68 (15) Å3

  • Z = 1

  • Mo K[alpha] radiation

  • [mu] = 1.29 mm-1

  • T = 110 K

  • 0.20 × 0.15 × 0.15 mm
Data collection

  • Bruker APEXII CCD diffractometer

  • Absorption correction: multi-scan (SADABS; Sheldrick, 2008a[Sheldrick, G. M. (2008a). SADABS. University of Göttingen, Germany.]) Tmin = 0.793, Tmax = 0.824

  • 2812 measured reflections

  • 2040 independent reflections

  • 2033 reflections with I > 2[sigma](I)

  • Rint = 0.009
Refinement

  • R[F2 > 2[sigma](F2)] = 0.017

  • wR(F2) = 0.045

  • S = 1.12

  • 2040 reflections

  • 142 parameters

  • H-atom parameters constrained

  • [Delta][rho]max = 0.42 e Å-3

  • [Delta][rho]min = -0.44 e Å-3

Table 1
Hydrogen-bond geometry (Å, °)

D-H...A D-H H...A D...A D-H...A
O1W-H1WA...O4i 0.85 1.90 2.6877 (18) 153
O1W-H1WB...O4ii 0.85 1.94 2.721 (2) 153
Symmetry codes: (i) -x+1, -y+1, -z; (ii) x+1, y+1, z.

Data collection: APEX2 (Bruker, 2008[Bruker (2008). APEX2 and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.]); cell refinement: SAINT (Bruker, 2008[Bruker (2008). APEX2 and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.]); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008b[Sheldrick, G. M. (2008b). Acta Cryst. A64, 112-122.]); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008b[Sheldrick, G. M. (2008b). Acta Cryst. A64, 112-122.]); molecular graphics: SHELXTL (Sheldrick, 2008b[Sheldrick, G. M. (2008b). Acta Cryst. A64, 112-122.]); software used to prepare material for publication: SHELXL97.

Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: ZL2335 ).

Acknowledgements

This work was supported by the National Natural Science Foundation of China (No. 21075114), the Science and Technology Development Project of Beijing Education Committee and the Special Environmental Protection Fund for Public Welfare project (201009015).

References

Bischof, S. M., Ess, D. H., Meier, S. K., Oxgaard, J., Nielsen, R. J., Bhalla, G., Goddard, W. A. & Periana, R. A. (2010). Organometallics, 29, 742-756.  [CrossRef] [ChemPort]
Bruker (2008). APEX2 and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.
Chen, L. F., Li, Z. J., Qin, Y. Y., Cheng, J. K. & Yao, Y. G. (2008). J. Mol. Struct. 892, 278-282.  [ChemPort]
Georgieva, I., Trendafilova, N., Aquino, A. J. A. & Lischka, H. (2007). Inorg. Chem. 46, 10926-10936.  [CrossRef] [PubMed] [ChemPort]
Ghoshal, D., Ghosh, A. K., Mostafa, G., Ribas, J. & Chaudhuri, N. R. (2007). Inorg. Chim. Acta, 360, 1771-1775.  [CrossRef] [ChemPort]
Li, N., Gou, L., Hu, H. M., Chen, S. H., Chen, X. L., Wang, B. W., Wu, Q. R., Yang, M. L. & Xue, G. L. (2009). Inorg. Chim. Acta, 362, 3475-3483.  [CrossRef] [ChemPort]
Li, J. R. & Zhou, H. C. (2009). Angew. Chem. Int. Ed. 48, 1-5.
Lin, J. D., Long, X. F., Lin, P. & Du, S. W. (2010). Cryst. Growth Des. 10, 146-157.  [CrossRef] [ChemPort]
Sheldrick, G. M. (2008a). SADABS. University of Göttingen, Germany.
Sheldrick, G. M. (2008b). Acta Cryst. A64, 112-122.  [CrossRef] [details]

Acta Cryst (2011). E67, m126  [ doi:10.1107/S1600536810053523 ]

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