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Volume 68 
Part 1 
Page m46  
January 2012  

Received 28 November 2011
Accepted 8 December 2011
Online 14 December 2011

Key indicators
Single-crystal X-ray study
T = 113 K
Mean [sigma](C-C) = 0.003 Å
R = 0.029
wR = 0.077
Data-to-parameter ratio = 12.3
Details
Open access

Diaquabis(4-hydroxy-5-nitropyridine-2-carboxylato-[kappa]2N1,O2)copper(II)

aLaboratory of Catalysis Chemistry and Nanoscience, Department of Chemistry and Chemical Engineering, College of Environmental and Energy Engineering, Beijing University of Technology, Beijing 100124, People's Republic of China
Correspondence e-mail: hxdai@bjut.edu.cn

In the title compound, [Cu(C6H3N2O5)2(H2O)2], the CuII ion, lying on an inversion center, is coordinated by two pyridine N atoms and two carboxylate O atoms from symmetry-related two 4-hydroxy-5-nitropyridine-2-carboxylate ligands, and two water molecules, forming a distorted octahedral geometry. In the crystal, O-H...O hydrogen bonds link the complex molecules. One of the H atoms of the water molecule is disordered over two sites of equal occupancy.

Related literature

For complexes based on the 4-hydroxylpyridine-2,6-dicarboxylic acid ligand, see: Zhao et al. (2006[Zhao, B., Gao, H.-L., Chen, X.-Y., Cheng, P., Shi, W., Liao, D.-Z., Yan, S.-P. & Jiang, Z.-H. (2006). Chem. Eur. J. 12, 149-158.], 2009[Zhao, X.-Q., Zhao, B., Wei, S. & Cheng, P. (2009). Inorg. Chem. 40, 805-819.], 2011[Zhao, X.-Q., Cui, P., Zhao, B., Shi, W. & Cheng, P. (2011). Dalton Trans. 40, 805-819.]). For a similar reaction to the formation of the ligand, see: Xu et al. (2011[Xu, J., Su, W.-P. & Hong, M.-C. (2011). CrystEngComm, 13, 3998-4004.]).

[Scheme 1]

Experimental

Crystal data
  • [Cu(C6H3N2O5)2(H2O)2]

  • Mr = 465.79

  • Monoclinic, P 21 /n

  • a = 6.5327 (7) Å

  • b = 9.7963 (10) Å

  • c = 12.2562 (12) Å

  • [beta] = 102.86 (2)°

  • V = 764.68 (15) Å3

  • Z = 2

  • Mo K[alpha] radiation

  • [mu] = 1.52 mm-1

  • T = 113 K

  • 0.20 × 0.18 × 0.10 mm

Data collection
  • Rigaku Saturn 724 CCD diffractometer

  • Absorption correction: multi-scan (CrystalClear; Rigaku, 2005[Rigaku (2005). CrystalClear. Rigaku Corporation, Tokyo, Japan.]) Tmin = 0.752, Tmax = 0.863

  • 9563 measured reflections

  • 1829 independent reflections

  • 1466 reflections with I > 2[sigma](I)

  • Rint = 0.053

Refinement
  • R[F2 > 2[sigma](F2)] = 0.029

  • wR(F2) = 0.077

  • S = 1.04

  • 1829 reflections

  • 149 parameters

  • 6 restraints

  • H atoms treated by a mixture of independent and constrained refinement

  • [Delta][rho]max = 0.39 e Å-3

  • [Delta][rho]min = -0.49 e Å-3

Table 1
Hydrogen-bond geometry (Å, °)

D-H...A D-H H...A D...A D-H...A
O3-H3...O2i 0.79 (3) 1.79 (3) 2.544 (2) 160 (3)
O6-H6A...O2ii 0.84 (1) 2.28 (2) 3.014 (2) 146 (3)
O6-H6B...O6iii 0.85 (1) 2.00 (1) 2.836 (3) 170 (5)
O6-H6C...O3iv 0.85 (1) 2.49 (3) 3.109 (2) 130 (3)
Symmetry codes: (i) [-x+{\script{1\over 2}}, y+{\script{1\over 2}}, -z+{\script{3\over 2}}]; (ii) [-x+{\script{1\over 2}}, y-{\script{1\over 2}}, -z+{\script{3\over 2}}]; (iii) -x+1, -y+1, -z+1; (iv) x, y-1, z.

Data collection: CrystalClear (Rigaku, 2005[Rigaku (2005). CrystalClear. Rigaku Corporation, Tokyo, Japan.]); 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: SHELXTL.


Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: HY2493 ).


Acknowledgements

This work was supported by the National High Technology Research and Development (863) Key Program of the Ministry of Science and Technology of China (No. 2009AA063201).

References

Rigaku (2005). CrystalClear. Rigaku Corporation, Tokyo, Japan.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [details]
Xu, J., Su, W.-P. & Hong, M.-C. (2011). CrystEngComm, 13, 3998-4004.  [ISI] [CSD] [CrossRef] [ChemPort]
Zhao, X.-Q., Cui, P., Zhao, B., Shi, W. & Cheng, P. (2011). Dalton Trans. 40, 805-819.  [CSD] [CrossRef] [ChemPort] [PubMed]
Zhao, B., Gao, H.-L., Chen, X.-Y., Cheng, P., Shi, W., Liao, D.-Z., Yan, S.-P. & Jiang, Z.-H. (2006). Chem. Eur. J. 12, 149-158.  [CSD] [CrossRef] [ChemPort]
Zhao, X.-Q., Zhao, B., Wei, S. & Cheng, P. (2009). Inorg. Chem. 40, 805-819.


Acta Cryst (2012). E68, m46  [ doi:10.1107/S1600536811052949 ]

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