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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 [sigma](C-C) = 0.009 Å
R = 0.071
wR = 0.184
Data-to-parameter ratio = 14.9
Details
Open access

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

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 NiII 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-H...O hydrogen bonding is present in the crystal structure.

Related literature

For metal-organic networks constructed from benzene-multicarboxylate ligands, see: Wisser et al. (2008[Wisser, B., Chamayou, A. C., Miller, R., Scherer, W. & Janiak, C. (2008). CrystEngComm, 10, 461-466.]); Sun et al. (2006[Sun, C. Y., Gao, S. & Jin, L. P. (2006). Eur. J. Inorg. Chem. pp. 2411-2421.]); Janiak (2003[Janiak, C. (2003). Dalton Trans. pp. 2781-2804.]). For structures incorporating benzene-1,4-dicarboxylate, see: Carton et al. (2007[Carton, A., Mesbah, A., Perrin, L. & François, M. (2007). Acta Cryst. E63, m948-m949.]); Manna et al. (2007[Manna, S. C., Zangrando, E., Ribas, J. & Chaudjuri, N. R. (2007). Dalton Trans. pp. 1383-1391.]); Banerjee et al. (2005[Banerjee, S., Lassahn, P. G., Janiak, C. & Ghosh, A. (2005). Polyhedron, 24, 2963-2971.]).

[Scheme 1]

Experimental

Crystal data
  • [Ni(H2O)6](C16H12O6)·H2O

  • Mr = 485.08

  • Monoclinic, P 21 /m

  • a = 6.0189 (12) Å

  • b = 20.436 (4) Å

  • c = 8.6096 (17) Å

  • [beta] = 103.95 (3)°

  • V = 1027.8 (4) Å3

  • Z = 2

  • Mo K[alpha] radiation

  • [mu] = 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[Jacobson, R. (1998). REQAB. Private communication to Rigaku Corporation, Tokyo, Japan.]) Tmin = 0.751, Tmax = 0.816

  • 9071 measured reflections

  • 2120 independent reflections

  • 2024 reflections with I > 2[sigma](I)

  • Rint = 0.036

Refinement
  • R[F2 > 2[sigma](F2)] = 0.071

  • wR(F2) = 0.184

  • S = 1.03

  • 2120 reflections

  • 142 parameters

  • H-atom parameters constrained

  • [Delta][rho]max = 0.56 e Å-3

  • [Delta][rho]min = -0.54 e Å-3

Table 1
Hydrogen-bond geometry (Å, °)

D-H...A D-H H...A D...A D-H...A
O3-H10...O1i 0.89 1.94 2.810 (6) 168
O1W-H1W...O1ii 0.84 1.87 2.684 (5) 162
O2W-H3W...O1 0.84 2.01 2.821 (6) 163
O2W-H4W...O2ii 0.84 1.83 2.667 (6) 174
O3W-H5W...O5Wiii 0.84 2.06 2.724 (10) 136
O3W-H6W...O1Wiv 0.84 1.98 2.783 (8) 161
O4W-H7W...O5Wv 0.84 2.23 3.017 (8) 157
O4W-H8W...O3vi 0.84 2.05 2.840 (6) 157
O5W-H9W...O2 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[Rigaku (1998). RAPID-AUTO. Rigaku Corporation, Tokyo, Japan.]); cell refinement: RAPID-AUTO; data reduction: CrystalStructure (Rigaku/MSC, 2002[Rigaku/MSC (2002). CrystalStructure. Rigaku/MSC, The Woodlands, Texas, USA.]); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); molecular graphics: ORTEPII (Johnson, 1976[Johnson, C. K. (1976). ORTEPII. Report ORNL-5138. Oak Ridge National Laboratory, Tennessee, USA.]); 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.  [ISI] [CSD] [CrossRef] [ChemPort]
Carton, A., Mesbah, A., Perrin, L. & François, M. (2007). Acta Cryst. E63, m948-m949.  [CSD] [CrossRef] [details]
Jacobson, R. (1998). REQAB. Private communication to Rigaku Corporation, Tokyo, Japan.
Janiak, C. (2003). Dalton Trans. pp. 2781-2804.  [CrossRef]
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.  [CSD] [CrossRef]
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.  [CrossRef] [details]
Sun, C. Y., Gao, S. & Jin, L. P. (2006). Eur. J. Inorg. Chem. pp. 2411-2421.  [ISI] [CSD] [CrossRef]
Wisser, B., Chamayou, A. C., Miller, R., Scherer, W. & Janiak, C. (2008). CrystEngComm, 10, 461-466.  [ISI] [CSD] [CrossRef] [ChemPort]


Acta Cryst (2010). E66, m1383  [ doi:10.1107/S1600536810039917 ]

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