catena-Poly[[[aqua­(1,10-phenan­throline)cadmium(II)]-μ-benzene-1,4-dicarboxyl­ato] benzene-1,4-dicarboxylic acid hemisolvate]

Wang, Z.; Han, W.; Liu, Z.

doi:10.1107/S1600536809000889

Volume 65
Part 2
Pages m184-m185
February 2009

Received 9 December 2008
Accepted 8 January 2009
Online 14 January 2009

Key indicators
Single-crystal X-ray study
T = 298 K
Mean (C-C) = 0.005 Å
R = 0.025
wR = 0.062
Data-to-parameter ratio = 12.3
Details

catena-Poly[[[aqua(1,10-phenanthroline)cadmium(II)]--benzene-1,4-dicarboxylato] benzene-1,4-dicarboxylic acid hemisolvate]

Zhuanzhuan Wang,^a Weihe Han ^a and Zhihong Liu ^a ^*

^aSchool of Chemistry and Materials Science, Shaanxi Normal University, Xi'an 710062, People's Republic of China
Correspondence e-mail: liuzh@snnu.edu.cn

A new cadmium(II) coordination polymer, {[Cd(C₈H₄O₄)(C₁₂H₈N₂)(H₂O)]·0.5C₈H₆O₄}_n, has been synthesized under hydrothermal conditions. The asymmetric unit contains one Cd^II atom, one benzene-1,4-dicarboxylate anion, one 1,10-phenanthroline ligand, one coordinated water molecule and half of an uncoordinated benzene-1,4-dicaboxylic acid solvent molecule. The Cd^II atom is in the centre of a monocapped distorted octahedron made up of four O atoms of two chelating benzene-1,4-dicarboxylate anions, one water O atom and two 1,10-phenanthroline N atoms. The metal centres are connected via bis-chelating benzene-1,4-dicarboxylate anions into a zigzag chain structure along [001]. These chains are further connected by O-HO hydrogen bonds between the water molecules and adjacent carboxylate O atoms. Additional O-HO hydrogen bonding between the uncoordinated benzene-1,4-dicaboxylic acid molecules along [010] consolidates the structure.

Related literature

For background to coordination polymers, see: Liang et al. (2002); McGarrah et al. (2001); Moulton et al. (2002); Wu et al. (2007). Zheng et al. (2004). For related structures, see: Shi et al. (2004); Wang et al. (2004).

Experimental

Crystal data

[Cd(C₈H₄O₄)(C₁₂H₈N₂)(H₂O)]·0.5C₈H₆O₄
M_r = 557.80
Monoclinic, C 2/c
a = 26.108 (2) Å
b = 9.6928 (10) Å
c = 21.161 (2) Å
= 126.494 (2)°
V = 4304.9 (7) Å³
Z = 8
Mo K radiation
= 1.07 mm^-1
T = 298 (2) K
0.42 × 0.18 × 0.02 mm

Data collection

Bruker SMART CCD diffractometer
Absorption correction: multi-scan (SADABS; Sheldrick, 2004) T_min = 0.663, T_max = 0.984
10895 measured reflections
3793 independent reflections
3061 reflections with I > 2(I)
R_int = 0.021

Refinement

R[F² > 2(F²)] = 0.025
wR(F²) = 0.062
S = 1.07
3793 reflections
309 parameters
H-atom parameters constrained
_max = 0.57 e Å^-3
_min = -0.28 e Å^-3

Table 1
Selected bond lengths (Å)

Cd1-O1	2.284 (3)
Cd1-O3	2.357 (2)
Cd1-N2	2.358 (2)
Cd1-N1	2.362 (2)
Cd1-O7	2.375 (2)
Cd1-O4	2.377 (2)
Cd1-O2	2.601 (3)

Table 2
Hydrogen-bond geometry (Å, °)

D-HA	D-H	HA	DA	D-HA
O5-H5O6ⁱ	0.82	1.92	2.728 (3)	167
O7-H7AO2ⁱⁱ	0.85	1.88	2.665 (3)	154
O7-H7BO4ⁱⁱ	0.85	2.28	3.019 (3)	146
Symmetry codes: (i) x, y+1, z; (ii) $[-x+{\script{1\over 2}}, y+{\script{1\over 2}}, -z+{\script{1\over 2}}]$ .

Data collection: SMART (Bruker, 2001); cell refinement: SAINT (Bruker, 2001); data reduction: SAINT; 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: WM2211 ).

References

Bruker (2001). SAINT and SMART. Bruker AXS Inc., Madison, Wisconsin, USA.
Liang, Y. C., Hong, M. C., Liu, J. C. & Cao, R. (2002). Inorg. Chim. Acta, 328, 152-158.
McGarrah, J. E., Kim, Y.-J., Hissler, M. & Eisenberg, R. (2001). Inorg. Chem. 40, 4510-4511.
Moulton, B., Lu, J., Hajndl, R., Hariharan, S. & Zaworotko, M. J. (2002). Angew. Chem. Int. Ed. 41, 2821-2824.
Sheldrick, G. M. (2004). SADABS. University of Göttingen, Germany.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
Shi, X., Zhu, G. S., Fang, Q. R., Wu, G., Tian, G., Wang, R. W., Zhang, D. L., Xue, M. & Qiu, S. L. (2004). Eur. J. Inorg. Chem. pp. 185-191.
Wang, X. L., Qin, C., Wang, E. B., Xu, L., Su, M. & Hu, C. W. (2004). Angew. Chem. Int. Ed. 43, 5036-5040.
Wu, G., Wang, Y., Wang, X. F. Kawaguchi, H. & Sun, W. Y. (2007). J. Chem. Cryst. 37, 199-205.
Zheng, S. L., Yang, J. H., Yu, X. L., Chen, X. M. & Wong, W. T. (2004). Inorg. Chem. 43, 830-836.

metal-organic compounds