Diaqua­bis­(2-oxo-2H-chromene-3-carboxyl­ato)zinc(II)

Cui, Y.; Gao, Q.; Wang, H.-H.; Wang, L.; Xie, Y.-B.

doi:10.1107/S1600536810050865

Volume 67
Part 1
Page m69
January 2011

Received 1 December 2010
Accepted 4 December 2010
Online 11 December 2010

Key indicators
Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.002 Å
R = 0.022
wR = 0.061
Data-to-parameter ratio = 12.7
Details

Diaquabis(2-oxo-2H-chromene-3-carboxylato)zinc(II)

Yue Cui,^a Qian Gao,^a Huan-Huan Wang,^a Lin Wang ^a and Ya-Bo Xie ^a ^*

^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 compound, [Zn(C₁₀H₅O₄)₂(H₂O)₂], the Zn^II atom lies on a crystallographic inversion center and is six-coordinated by two O atoms from water molecules in the axial positions and four O atoms from two deprotonated coumarin-3-carboxylate ligands in the equatorial plane, forming a slightly distorted octahedral coordination geometry. O-HO hydrogen-bonding interactions involving the water molecules form infinite chains parallel to [010].

Related literature

For related structures, see: Chu et al. (2010). For hydrogen-bond motifs, see: Bernstein et al. (1995); Etter (1990).

Experimental

Crystal data

[Zn(C₁₀H₅O₄)₂(H₂O)₂]
M_r = 479.70
Triclinic, $[P \overline 1]$
a = 6.6113 (13) Å
b = 6.8404 (14) Å
c = 10.392 (2) Å
= 85.64 (3)°
= 89.47 (3)°
= 66.09 (3)°
V = 428.27 (18) Å³
Z = 1
Mo K radiation
= 1.50 mm^-1
T = 293 K
0.2 × 0.2 × 0.2 mm

Data collection

Bruker APEXII CCD diffractometer
Absorption correction: multi-scan (SADABS; Bruker, 2005) T_min = 0.741, T_max = 0.748
2642 measured reflections
1808 independent reflections
1793 reflections with I > 2(I)
R_int = 0.013

Refinement

R[F² > 2(F²)] = 0.022
wR(F²) = 0.061
S = 1.12
1808 reflections
142 parameters
H-atom parameters constrained
_max = 0.42 e Å^-3
_min = -0.28 e Å^-3

Table 1
Hydrogen-bond geometry (Å, °)

D-HA	D-H	HA	DA	D-HA
O1W-H1O3ⁱ	0.82	1.88	2.6950 (17)	179
O1W-H2O3ⁱⁱ	0.93	1.83	2.7473 (19)	168
Symmetry codes: (i) -x, -y+1, -z+1; (ii) x+1, y-1, z.

Data collection: APEX2 (Bruker, 2005); cell refinement: SAINT (Bruker, 2005); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: ORTEPIII (Burnett & Johnson, 1996), ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2009); software used to prepare material for publication: SHELXTL (Sheldrick, 2008).

Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: DN2633 ).

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

Bernstein, J., Davis, R. E., Shimoni, L. & Chang, N.-L. (1995). Angew. Chem. Int. Ed. Engl. 34, 1555-1573.
Bruker (2005). APEX2, SAINT and SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.
Burnett, M. N. & Johnson, C. K. (1996). ORTEPIII. Report ORNL-6895. Oak Ridge National Laboratory, Tennessee, USA.
Chu, W. J., Yao, H. C., Ma, H. C., He, Y., Fan, Y. T. & Hou, H. W. (2010). J Coord. Chem. 63, 3734-3742.
Etter, M. C. (1990). Acc. Chem. Res. 23, 120-126.
Farrugia, L. J. (1997). J. Appl. Cryst. 30, 565.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
Spek, A. L. (2009). Acta Cryst. D65, 148-155.

metal-organic compounds