Hexaaqua­nickel(II) 4,4′-(1,2-dihy­droxy­ethane-1,2-di­yl)dibenzoate monohydrate

Li, S.-J.; Hu, S.-W.; Song, W.-D.; Qin, P.-W.; Ma, X.-T.

doi:10.1107/S1600536810039917

Volume 66
Part 11
Page m1383
November 2010

Received 4 October 2010
Accepted 6 October 2010
Online 9 October 2010

Key indicators
Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.009 Å
R = 0.071
wR = 0.184
Data-to-parameter ratio = 14.9
Details

Hexaaquanickel(II) 4,4'-(1,2-dihydroxyethane-1,2-diyl)dibenzoate monohydrate

Shi-Jie Li,^a Shi-Wei Hu,^a Wen-Dong Song,^b ^* Pei-Wen Qin ^c and Xiao-Tian Ma ^a

^aCollege of Food Science and Technology, Guangdong Ocean University, Zhanjiang 524088, People's Republic of China,^bCollege of Science, Guangdong Ocean University, Zhanjiang 524088, People's Republic of China, and ^cCollege of Agriculture, Guang Dong Ocean University, Zhanjiang 524088, People's Republic of China
Correspondence e-mail: songwd60@163.com

In the title compound, [Ni(H₂O)₆](C₁₆H₁₂O₆)·H₂O, the Ni^II cation is located on a mirror plane and is coordinated by six water molecules, two of which are also located on the mirror plane, in a distorted octahedral geometry. The 4,4'-(1,2-dihydroxyethane-1,2-diyl)dibenzoate anion is centrosymmetric with the mid-point of the central ethane C-C bond located on an inversion center. The uncoordinated water molecule is located on a mirror plane. Extensive O-HO hydrogen bonding is present in the crystal structure.

Related literature

For metal-organic networks constructed from benzene-multicarboxylate ligands, see: Wisser et al. (2008); Sun et al. (2006); Janiak (2003). For structures incorporating benzene-1,4-dicarboxylate, see: Carton et al. (2007); Manna et al. (2007); Banerjee et al. (2005).

Experimental

Crystal data

[Ni(H₂O)₆](C₁₆H₁₂O₆)·H₂O
M_r = 485.08
Monoclinic, P 2₁ /m
a = 6.0189 (12) Å
b = 20.436 (4) Å
c = 8.6096 (17) Å
= 103.95 (3)°
V = 1027.8 (4) Å³
Z = 2
Mo K radiation
= 1.01 mm^-1
T = 293 K
0.30 × 0.25 × 0.21 mm

Data collection

Rigaku/MSC Mercury CCD diffractometer
Absorption correction: multi-scan (REQAB; Jacobson, 1998) T_min = 0.751, T_max = 0.816
9071 measured reflections
2120 independent reflections
2024 reflections with I > 2(I)
R_int = 0.036

Refinement

R[F² > 2(F²)] = 0.071
wR(F²) = 0.184
S = 1.03
2120 reflections
142 parameters
H-atom parameters constrained
_max = 0.56 e Å^-3
_min = -0.54 e Å^-3

Table 1
Hydrogen-bond geometry (Å, °)

D-HA	D-H	HA	DA	D-HA
O3-H10O1ⁱ	0.89	1.94	2.810 (6)	168
O1W-H1WO1ⁱⁱ	0.84	1.87	2.684 (5)	162
O2W-H3WO1	0.84	2.01	2.821 (6)	163
O2W-H4WO2ⁱⁱ	0.84	1.83	2.667 (6)	174
O3W-H5WO5Wⁱⁱⁱ	0.84	2.06	2.724 (10)	136
O3W-H6WO1W^iv	0.84	1.98	2.783 (8)	161
O4W-H7WO5W^v	0.84	2.23	3.017 (8)	157
O4W-H8WO3^vi	0.84	2.05	2.840 (6)	157
O5W-H9WO2	0.84	1.95	2.776 (8)	168
Symmetry codes: (i) -x+1, -y, -z+1; (ii) x-1, y, z; (iii) x, y, z+1; (iv) x+1, y, z; (v) x-1, y, z+1; (vi) $[-x, y+{\script{1\over 2}}, -z+1]$ .

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: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.

Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: XU5046 ).

Acknowledgements

The authors acknowledge Guangdong Ocean University for supporting this work.

References

Banerjee, S., Lassahn, P. G., Janiak, C. & Ghosh, A. (2005). Polyhedron, 24, 2963-2971.
Carton, A., Mesbah, A., Perrin, L. & François, M. (2007). Acta Cryst. E63, m948-m949.
Jacobson, R. (1998). REQAB. Private communication to Rigaku Corporation, Tokyo, Japan.
Janiak, C. (2003). Dalton Trans. pp. 2781-2804.
Johnson, C. K. (1976). ORTEPII. Report ORNL-5138. Oak Ridge National Laboratory, Tennessee, USA.
Manna, S. C., Zangrando, E., Ribas, J. & Chaudjuri, N. R. (2007). Dalton Trans. pp. 1383-1391.
Rigaku (1998). RAPID-AUTO. Rigaku Corporation, Tokyo, Japan.
Rigaku/MSC (2002). CrystalStructure. Rigaku/MSC, The Woodlands, Texas, USA.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
Sun, C. Y., Gao, S. & Jin, L. P. (2006). Eur. J. Inorg. Chem. pp. 2411-2421.
Wisser, B., Chamayou, A. C., Miller, R., Scherer, W. & Janiak, C. (2008). CrystEngComm, 10, 461-466.

metal-organic compounds