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Volume 68 
Part 11 
Page m1393  
November 2012  

Received 6 October 2012
Accepted 17 October 2012
Online 20 October 2012

Key indicators
Single-crystal X-ray study
T = 293 K
Mean [sigma](C-C) = 0.003 Å
R = 0.028
wR = 0.076
Data-to-parameter ratio = 17.7
Details
Open access

Tetraaquabis(6-chloropyridine-3-carboxylato-[kappa]O)nickel(II) tetrahydrate

aCollege of Sciences, Zhejiang A&F University, Lin'an, Hangzhou, Zhejiang 311300, People's Republic of China
Correspondence e-mail: libingzjfc@163.com

In the title compound, [Ni(C6H3ClNO2)2(H2O)4]·4H2O, the NiII ion is located on an inversion centre and is octahedrally coordinated by four O atoms from four water molecules in the equatorial plane and two O atoms of two 6-chloro-3-carboxylate ligands in axial positions. There are also four lattice water molecules present. The organic ligands are bound to the NiII ion in a monodentate manner through a carboxylate O atom. There is one strong intramolecular O-H...O hydrogen bond and six intermolecular O-H...O and O-H...N hydrogen-bonding interactions in the packing, resulting in a complex three-dimensional network structure.

Related literature

For background to complexes based on 6-chloronicotinic acid, see: Long et al. (2007[Long, S., Siegler, M. & Li, T. (2007). Acta Cryst. E63, o279-o281.]); Li et al. (2006[Li, F.-H., Yin, H.-D., Sun, L., Zhao, Q. & Liu, W.-L. (2006). Acta Cryst. E62, m1117-m1118.]).

[Scheme 1]

Experimental

Crystal data
  • [Ni(C6H3ClNO2)2(H2O)4]·4H2O

  • Mr = 515.91

  • Triclinic, [P \overline 1]

  • a = 7.0245 (14) Å

  • b = 7.3436 (15) Å

  • c = 11.547 (2) Å

  • [alpha] = 86.35 (3)°

  • [beta] = 77.78 (3)°

  • [gamma] = 64.55 (3)°

  • V = 525.4 (2) Å3

  • Z = 1

  • Mo K[alpha] radiation

  • [mu] = 1.24 mm-1

  • T = 293 K

  • 0.39 × 0.29 × 0.16 mm

Data collection
  • Rigaku R-AXIS RAPID diffractometer

  • Absorption correction: multi-scan (ABSCOR; Higashi, 1995[Higashi, T. (1995). ABSCOR. Rigaku Corporation, Tokyo, Japan.]) Tmin = 0.754, Tmax = 0.862

  • 5167 measured reflections

  • 2371 independent reflections

  • 2170 reflections with I > 2[sigma](I)

  • Rint = 0.049

Refinement
  • R[F2 > 2[sigma](F2)] = 0.028

  • wR(F2) = 0.076

  • S = 1.06

  • 2371 reflections

  • 134 parameters

  • H-atom parameters constrained

  • [Delta][rho]max = 0.47 e Å-3

  • [Delta][rho]min = -0.41 e Å-3

Table 1
Hydrogen-bond geometry (Å, °)

D-H...A D-H H...A D...A D-H...A
OW2-H2WA...O2i 0.83 1.83 2.6401 (18) 167
OW1-H1WB...OW3ii 0.81 2.07 2.869 (2) 167
OW1-H1WA...OW4iii 0.82 1.97 2.7915 (19) 179
OW4-H4WA...Niv 0.81 2.14 2.850 (2) 147
OW3-H3WB...OW4v 0.80 1.99 2.763 (2) 163
OW3-H3WA...OW2vi 0.81 2.21 2.933 (2) 149
OW2-H2WB...OW3 0.84 1.98 2.819 (2) 177
OW4-H4WB...O2 0.82 1.97 2.764 (2) 162
Symmetry codes: (i) -x, -y, -z+1; (ii) x, y-1, z; (iii) -x, -y-1, -z+1; (iv) -x, -y-1, -z+2; (v) x, y+1, z; (vi) -x+1, -y, -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, 2004[Rigaku/MSC (2004). CrystalStructure. Rigaku/MSC Inc., 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: SHELXTL (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); software used to prepare material for publication: SHELXL97.


Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: BQ2376 ).


Acknowledgements

This work was supported by the National Natural Science (No.21207117) and Zhejiang Provincial Municipal Science and Technology Project (2008 C12055).

References

Higashi, T. (1995). ABSCOR. Rigaku Corporation, Tokyo, Japan.
Li, F.-H., Yin, H.-D., Sun, L., Zhao, Q. & Liu, W.-L. (2006). Acta Cryst. E62, m1117-m1118.  [CSD] [CrossRef] [details]
Long, S., Siegler, M. & Li, T. (2007). Acta Cryst. E63, o279-o281.  [CSD] [CrossRef] [details]
Rigaku (1998). RAPID-AUTO. Rigaku Corporation, Tokyo, Japan.
Rigaku/MSC (2004). CrystalStructure. Rigaku/MSC Inc., The Woodlands, Texas, USA.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [details]


Acta Cryst (2012). E68, m1393  [ doi:10.1107/S160053681204322X ]

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