Aqua­(4-bromo­benzoato-κO)bis­(1,10-phenanthroline-κ2N,N′)zinc(II) 4-bromo­benzoate 1.5-hydrate

Zhang, B.-S.; Ye, S.-F.; Li, Y.-X.; Xu, W.

doi:10.1107/S160053681003864X

Volume 66
Part 11
Pages m1357-m1358
November 2010

Received 15 September 2010
Accepted 27 September 2010
Online 2 October 2010

Key indicators
Single-crystal X-ray study
T = 290 K
Mean (C-C) = 0.017 Å
Disorder in main residue
R = 0.083
wR = 0.307
Data-to-parameter ratio = 13.3
Details

Aqua(4-bromobenzoato-O)bis(1,10-phenanthroline-²N,N')zinc(II) 4-bromobenzoate 1.5-hydrate

Bi-Song Zhang,^a ^* Su-Fang Ye,^a Yun-Xia Li ^a and Wei Xu ^b

^aCollege of Materials Science and Chemical Engineering, Jinhua College of Profession and Technology, Jinhua, Zhejiang 321017, People's Republic of China, and ^bMunicipal Key Laboratory of Inorganic Materials Chemistry, Institute for Solid State Chemistry, Ninbo University, Ningbo 315211, People's Republic of China
Correspondence e-mail: zbs_jy@163.com

In the title compound, [Zn(C₇H₄BrO₂)(C₁₂H₈N₂)₂(H₂O)](C₇H₄BrO₂)·1.5H₂O, the Zn^II atom is coordinated by four N atoms from two chelating 1,10-phenanthroline (phen) ligands, one O atom from a 4-bromobenzoate ligand and one water molecule, completing a distorted ZnN₄O₂ octahedral geometry. The two phen ligands exhibit nearly perfect coplanarity (r.m.s. deviations = 0.027 and 0.031 Å), making a dihedral angle of 85.7 (1)°. The mean interplanar distances of 3.36 (2) and 3.41 (3) Å between adjacent phen ligands indicate [pi] - [pi] stacking interactions. The uncoordinated water molecules are partly occupied. One carboxylate O atom and two Br atoms are each disordered over two sites, with occupancy factors of 0.60 and 0.40. In the crystal structure, O-HO and C-HO hydrogen bonds and [pi] - [pi] stacking interactions link the complex cations, uncoordinated 4-bromobenzoate anions and water molecules into a three-dimensional supramolecular network. An intramolecular O-H·O hydrogen bond is observed in the cation.

Related literature

For related zinc(II) complexes with 1,10-phenanthroline ligand, see: Aghabozorg et al. (2005); Chen et al. (2006); Liu et al. (1998); Wei et al. (2002, 2004); Ye & Zhang (2010).

Experimental

Crystal data

[Zn(C₇H₄BrO₂)(C₁₂H₈N₂)₂(H₂O)](C₇H₄BrO₂)·1.5H₂O
M_r = 870.84
Triclinic, $[P \overline 1]$
a = 10.170 (2) Å
b = 13.527 (3) Å
c = 15.908 (3) Å
= 111.96 (3)°
= 99.26 (3)°
= 102.25 (3)°
V = 1912.5 (10) Å³
Z = 2
Mo K radiation
= 2.78 mm^-1
T = 290 K
0.28 × 0.21 × 0.12 mm

Data collection

Rigaku R-AXIS RAPID diffractometer
Absorption correction: multi-scan (ABSCOR; Higashi, 1995) T_min = 0.500, T_max = 0.717
14823 measured reflections
6627 independent reflections
3645 reflections with I > 2(I)
R_int = 0.048

Refinement

R[F² > 2(F²)] = 0.083
wR(F²) = 0.307
S = 1.10
6627 reflections
497 parameters
6 restraints
H-atom parameters constrained
_max = 0.99 e Å^-3
_min = -0.75 e Å^-3

Table 1
Hydrogen-bond geometry (Å, °)

D-HA	D-H	HA	DA	D-HA
O5-H5AO4ⁱ	0.82	1.88	2.676 (9)	163
O5-H5BO2	0.82	1.87	2.639 (9)	155
O6-H6AO2	0.82	1.87	2.672 (6)	168
O6-H6BO3ⁱ	0.82	1.99	2.715 (5)	147
O6-H6BO3'ⁱ	0.82	2.05	2.842 (5)	161
O7-H7AO3ⁱⁱ	0.82	2.10	2.916 (11)	178
O7-H7AO3'ⁱⁱ	0.82	1.71	2.513 (8)	168
O7-H7BO6ⁱⁱⁱ	0.82	2.01	2.823 (10)	172
O8-H8AO6^iv	0.82	2.08	2.808 (2)	148
O8-H8BO9^v	0.82	1.88	2.685 (2)	168
O9-H9AO7	0.82	1.89	2.705 (6)	172
O9-H9BO3^v	0.82	2.08	2.876 (5)	164
C29-H29O2^vi	0.93	2.52	3.300 (14)	141
Symmetry codes: (i) -x+1, -y+2, -z+1; (ii) x-1, y-1, z; (iii) x, y-1, z; (iv) x+1, y, z; (v) -x+1, -y+1, -z+1; (vi) -x, -y+1, -z.

Data collection: RAPID-AUTO (Rigaku, 1998); cell refinement: RAPID-AUTO; data reduction: CrystalStructure (Rigaku/MSC, 2002); 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: HY2357 ).

Acknowledgements

The authors gratefully acknowledge financial support by the Scientific Research Fund of Ningbo University (grant No. XKL09078).

References

Aghabozorg, H., Nakhjavan, B., Zabihi, F., Ramezanipour, F. & Aghabozorg, H. R. (2005). Acta Cryst. E61, m2664-m2666.
Chen, H., Xu, X.-Y., Gao, J., Yang, X.-J., Lu, L.-D. & Wang, X. (2006). Huaxue Shiji, 28, 478-480.
Higashi, T. (1995). ABSCOR. Rigaku Corporation, Tokyo, Japan.
Liu, C.-M., You, X.-Z. & Chen, W. (1998). J. Coord. Chem. 46, 233-243.
Rigaku (1998). RAPID-AUTO. Rigaku Corporation, Tokyo, Japan.
Rigaku/MSC (2002). CrystalStructure. Rigaku/MSC Inc., The Woodlands, Texas, USA.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
Wei, Y., Yuan, C. & Yang, P. (2004). Acta Cryst. E60, m1686-m1688.
Wei, D.-Y., Zheng, Y.-Q. & Lin, J.-L. (2002). Z. Anorg. Allg. Chem. 628, 2005-2012.
Ye, S.-F. & Zhang, B.-S. (2010). Acta Cryst. E66, m474.

metal-organic compounds

Aqua(4-bromobenzoato-O)bis(1,10-phenanthroline-2N,N')zinc(II) 4-bromobenzoate 1.5-hydrate