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Volume 69 
Part 4 
Page m184  
April 2013  

Received 28 January 2013
Accepted 1 February 2013
Online 2 March 2013

Key indicators
Single-crystal X-ray study
T = 293 K
Mean [sigma](C-C) = 0.005 Å
R = 0.064
wR = 0.172
Data-to-parameter ratio = 13.4
Details
Open access

Bis{1-[(1H-benzimidazol-1-yl)methyl]-1H-imidazole-[kappa]N3}bis(3,5-dicarboxybenzoato-[kappa]2O1,O1')nickel(II) octahydrate

aPharmacy College, Henan University of Traditional Chinese Medicine, Zhengzhou 450008, People's Republic of China
Correspondence e-mail: hnzyjyy@126.com

In the title complex, [Ni(C9H5O6)2(C11H10N4)2]·8H2O, the NiII ion exhibits site symmetry 2. It has a distorted octahedral coordination defined by two N atoms from two symmetry-related 1-[(1H-benzimidazol-1-yl)methyl]-1H-imidazole ligands and four O atoms from two symmetry-related 3,5-dicarboxybenzoate anions. In the crystal, the complex molecules and solvent water molecules are linked via O-H...O, O-H...N and N-H...O hydrogen bonds, forming a three-dimensional structure. There are also a number of C-H...O interactions present.

Related literature

For background information to NiII complexes constructed from both aromatic carboxylates and N-heterocyclic ligands, see: Hu et al. (2011[Hu, J.-S., Huang, L.-F., Yao, X.-Q., Qin, L., Li, Y.-Z., Guo, Z.-J., Zheng, H.-G. & Xue, Z.-L. (2011). Inorg. Chem. 50, 2404-2414.]); Xu et al. (2010[Xu, J., Pan, Z.-R., Wang, T.-W., Li, Y.-Z., Guo, Z.-J., Batten, S. R. & Zheng, H.-G. (2010). CrystEngComm, 12, 612-619.]).

[Scheme 1]

Experimental

Crystal data
  • [Ni(C9H5O6)2(C11H10N4)2]·8H2O

  • Mr = 1017.56

  • Monoclinic, C 2/c

  • a = 20.623 (4) Å

  • b = 14.626 (3) Å

  • c = 15.471 (3) Å

  • [beta] = 104.03 (3)°

  • V = 4527.2 (16) Å3

  • Z = 4

  • Mo K[alpha] radiation

  • [mu] = 0.52 mm-1

  • T = 293 K

  • 0.19 × 0.17 × 0.12 mm

Data collection
  • Rigaku Saturn diffractometer

  • Absorption correction: multi-scan (CrystalClear; Rigaku/MSC, 2004[Rigaku/MSC (2004). CrystalClear. Rigaku/MSC Inc., The Woodlands, Texas, USA.]) Tmin = 0.908, Tmax = 0.940

  • 16185 measured reflections

  • 4215 independent reflections

  • 3719 reflections with I > 2[sigma](I)

  • Rint = 0.045

Refinement
  • R[F2 > 2[sigma](F2)] = 0.064

  • wR(F2) = 0.172

  • S = 1.13

  • 4215 reflections

  • 314 parameters

  • H-atom parameters constrained

  • [Delta][rho]max = 0.67 e Å-3

  • [Delta][rho]min = -0.47 e Å-3

Table 1
Hydrogen-bond geometry (Å, °)

D-H...A D-H H...A D...A D-H...A
O7-H1W...O10 0.85 2.09 2.936 (7) 170
O7-H2W...O6ii 0.85 1.96 2.802 (4) 172
O3-H3...O7iii 0.82 2.04 2.782 (5) 150
N3-H3B...O8iv 0.86 1.95 2.780 (5) 162
O8-H3W...O1v 0.85 2.05 2.866 (4) 161
O8-H4W...O7 0.85 2.14 2.915 (5) 151
O5-H5...N4vi 0.82 1.77 2.586 (4) 172
O9-H5W...O3vii 0.85 2.28 3.133 (5) 180
O9-H6W...O6i 0.85 2.05 2.791 (5) 146
O10-H7W...O4 0.85 1.73 2.579 (7) 173
C1-H1A...O5vii 0.93 2.56 3.320 (4) 139
C3-H3A...O4v 0.93 2.46 3.078 (5) 124
C4-H4A...O1viii 0.97 2.55 3.479 (4) 160
Symmetry codes: (i) [-x+1, y, -z+{\script{1\over 2}}]; (ii) [x-{\script{1\over 2}}, y-{\script{1\over 2}}, z]; (iii) [-x, y, -z+{\script{1\over 2}}]; (iv) [-x+{\script{1\over 2}}, -y-{\script{1\over 2}}, -z+1]; (v) [-x+{\script{1\over 2}}, y-{\script{1\over 2}}, -z+{\script{1\over 2}}]; (vi) [x-{\script{1\over 2}}, -y+{\script{1\over 2}}, z-{\script{1\over 2}}]; (vii) [x+{\script{1\over 2}}, -y+{\script{1\over 2}}, z+{\script{1\over 2}}]; (viii) [x, -y, z+{\script{1\over 2}}].

Data collection: CrystalClear (Rigaku/MSC, 2004[Rigaku/MSC (2004). CrystalClear. Rigaku/MSC Inc., The Woodlands, Texas, USA.]); cell refinement: CrystalClear; data reduction: CrystalClear; 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: SHELXTL (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); software used to prepare material for publication: publCIF (Westrip, 2010[Westrip, S. P. (2010). J. Appl. Cryst. 43, 920-925.]).


Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: SU2557 ).


Acknowledgements

This study was supported by the Science and Technology Department of Henan Province (082102330003).

References

Hu, J.-S., Huang, L.-F., Yao, X.-Q., Qin, L., Li, Y.-Z., Guo, Z.-J., Zheng, H.-G. & Xue, Z.-L. (2011). Inorg. Chem. 50, 2404-2414.  [ISI] [CSD] [CrossRef] [ChemPort] [PubMed]
Rigaku/MSC (2004). CrystalClear. Rigaku/MSC Inc., The Woodlands, Texas, USA.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [details]
Westrip, S. P. (2010). J. Appl. Cryst. 43, 920-925.  [ISI] [CrossRef] [ChemPort] [details]
Xu, J., Pan, Z.-R., Wang, T.-W., Li, Y.-Z., Guo, Z.-J., Batten, S. R. & Zheng, H.-G. (2010). CrystEngComm, 12, 612-619.  [ISI] [CSD] [CrossRef] [ChemPort]


Acta Cryst (2013). E69, m184  [ doi:10.1107/S1600536813003322 ]

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