Diaqua­bis­(4-hy­droxy-5-nitro­pyridine-2-carboxyl­ato-κ2N1,O2)copper(II)

Shi, F.; Deng, J.; Dai, H.

doi:10.1107/S1600536811052949

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 (C-C) = 0.003 Å
R = 0.029
wR = 0.077
Data-to-parameter ratio = 12.3
Details

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

Fengjuan Shi,^a Jiguang Deng ^a and Hongxing Dai ^a ^*

^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 Cu^II 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-HO 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, 2009, 2011). For a similar reaction to the formation of the ligand, see: Xu et al. (2011).

Experimental

Crystal data

[Cu(C₆H₃N₂O₅)₂(H₂O)₂]
M_r = 465.79
Monoclinic, P 2₁ /n
a = 6.5327 (7) Å
b = 9.7963 (10) Å
c = 12.2562 (12) Å
= 102.86 (2)°
V = 764.68 (15) Å³
Z = 2
Mo K radiation
= 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) T_min = 0.752, T_max = 0.863
9563 measured reflections
1829 independent reflections
1466 reflections with I > 2(I)
R_int = 0.053

Refinement

R[F² > 2(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
_max = 0.39 e Å^-3
_min = -0.49 e Å^-3

Table 1
Hydrogen-bond geometry (Å, °)

D-HA	D-H	HA	DA	D-HA
O3-H3O2ⁱ	0.79 (3)	1.79 (3)	2.544 (2)	160 (3)
O6-H6AO2ⁱⁱ	0.84 (1)	2.28 (2)	3.014 (2)	146 (3)
O6-H6BO6ⁱⁱⁱ	0.85 (1)	2.00 (1)	2.836 (3)	170 (5)
O6-H6CO3^iv	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); 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: 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.
Xu, J., Su, W.-P. & Hong, M.-C. (2011). CrystEngComm, 13, 3998-4004.
Zhao, X.-Q., Cui, P., Zhao, B., Shi, W. & Cheng, P. (2011). Dalton Trans. 40, 805-819.
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.
Zhao, X.-Q., Zhao, B., Wei, S. & Cheng, P. (2009). Inorg. Chem. 40, 805-819.

metal-organic compounds

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