Aqua­bis(5-methyl­pyrazine-2-carboxyl­ato)zinc(II) trihydrate

Cui, Y.-M.; Li, J.; Zhang, X.; Zeng, Q.-F.

doi:10.1107/S1600536809031778

Volume 65
Part 9
Pages m1083-m1084
September 2009

Received 9 August 2009
Accepted 12 August 2009
Online 19 August 2009

Key indicators
Single-crystal X-ray study
T = 296 K
Mean (C-C) = 0.005 Å
R = 0.038
wR = 0.109
Data-to-parameter ratio = 11.2
Details

Aquabis(5-methylpyrazine-2-carboxylato)zinc(II) trihydrate

Yong-Ming Cui,^a Jin Li,^a Xian Zhang ^a and Qing-Fu Zeng ^a ^*

^aEngineering Research Center for Clean Production of Textile Dyeing and Printing, Ministry of Education, Wuhan 430073, People's Republic of China
Correspondence e-mail: qfzeng@wuse.edu.cn

In the title compound, [Zn(C₆H₅N₂O₂)₂(H₂O)]·3H₂O, the Zn^II centre is five-coordinated by two O,N-bidentate Schiff base ligands and one O atom from a water molecule in a slightly distorted square-pyramidal geometry. In the crystal, the complex and uncoordinated water molecules are linked by O-HO, O-HN and C-HO hydrogen bonds, forming a three-dimensional network.

Related literature

For background to the molecular architecture and biological activity of benzoic acid-metal complexes, see: Cheng et al. (2006); Yang et al. (2004). For reference structural data, see: Allen et al. (1987).

Experimental

Crystal data

[Zn(C₆H₅N₂O₂)₂(H₂O)]·3H₂O
M_r = 411.67
Triclinic, $[P \overline 1]$
a = 8.134 (4) Å
b = 10.492 (5) Å
c = 10.982 (5) Å
= 66.61 (2)°
= 81.85 (2)°
= 78.33 (2)°
V = 840.3 (7) Å³
Z = 2
Mo K radiation
= 1.51 mm^-1
T = 296 K
0.32 × 0.28 × 0.23 mm

Data collection

Enraf-Nonius CAD-4 diffractometer
Absorption correction: scan (North et al., 1968) T_min = 0.644, T_max = 0.723
4392 measured reflections
2923 independent reflections
2539 reflections with I > 2(I)
R_int = 0.018
3 standard reflections every 200 reflections intensity decay: 1%

Refinement

R[F² > 2(F²)] = 0.038
wR(F²) = 0.109
S = 1.05
2923 reflections
260 parameters
12 restraints
H atoms treated by a mixture of independent and constrained refinement
_max = 0.43 e Å^-3
_min = -0.68 e Å^-3

Table 1
Selected bond lengths (Å)

Zn1-N1	1.989 (2)
Zn1-N3	1.985 (2)
Zn1-O2	1.951 (2)
Zn1-O4	1.957 (2)
Zn1-O5	2.245 (3)

Table 2
Hydrogen-bond geometry (Å, °)

D-HA	D-H	HA	DA	D-HA
C9-H9O1ⁱ	0.93	2.35	3.204 (4)	153
C3-H3O3ⁱⁱ	0.93	2.36	3.255 (4)	162
O8-H8BN4ⁱⁱ	0.832 (10)	2.30 (2)	3.044 (4)	150 (3)
O6-H6EO7	0.841 (10)	2.092 (11)	2.932 (4)	177 (4)
O6-H6DO8	0.839 (10)	1.924 (14)	2.755 (4)	171 (4)
O8-H8AO1	0.835 (10)	1.953 (13)	2.781 (4)	171 (4)
O7-H7BO3ⁱⁱⁱ	0.836 (10)	1.996 (18)	2.797 (3)	160 (4)
O7-H7AN2^iv	0.839 (10)	2.185 (18)	2.977 (4)	157 (3)
O5-H5BO6^v	0.835 (10)	1.924 (11)	2.754 (4)	172 (3)
O5-H5AO7^vi	0.830 (10)	2.034 (11)	2.861 (4)	175 (4)
Symmetry codes: (i) x, y-1, z; (ii) x, y+1, z; (iii) -x+1, -y+1, -z+1; (iv) -x+1, -y+2, -z+1; (v) -x+1, -y+1, -z+2; (vi) x+1, y, z.

Data collection: CAD-4 Software (Enraf-Nonius, 1989); cell refinement: CAD-4 Software; data reduction: XCAD4 (Harms & Wocadlo, 1995); 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: HB5038 ).

Acknowledgements

The project was supported by the Scientific Research Foundation for Returned Overseas Chinese Scholars, State Education Ministry, Educational Commission of Hubei Province (D20091703) and the Natural Science Foundation of Hubei Province (2008CDB038).

References

Allen, F. H., Kennard, O., Watson, D. G., Brammer, L., Orpen, A. G. & Taylor, R. (1987). J. Chem. Soc. Perkin Trans. 2, pp. S1-19.
Cheng, K., Zhu, H.-L. & Li, Y.-G. (2006). Z. Anorg. Allg. Chem. 632, 2326-2330.
Enraf-Nonius (1989). CAD-4 Software. Enraf-Nonius, Delft, The Netherlands.
Harms, K. & Wocadlo, S. (1995). XCAD4. University of Marburg, Germany.
North, A. C. T., Phillips, D. C. & Mathews, F. S. (1968). Acta Cryst. A24, 351-359.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
Yang, H.-L., You, Z.-L. & Zhu, H.-L. (2004). Acta Cryst. E60, m1213-m1214.

metal-organic compounds