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Volume 68 
Part 11 
Pages m1375-m1376  
November 2012  

Received 6 September 2012
Accepted 22 September 2012
Online 20 October 2012

Key indicators
Single-crystal X-ray study
T = 293 K
Mean [sigma](C-C) = 0.006 Å
R = 0.061
wR = 0.122
Data-to-parameter ratio = 12.2
Details
Open access

Triaqua(cyclohex-4-ene-1,2-dicarboxylato-[kappa]O1)(1,10-phenanthroline-[kappa]2N,N')cobalt(II)

aCollege of Chemistry and Chemical Engineering, Guangxi Normal University, Guilin, Guangxi 541004, People's Republic of China
Correspondence e-mail: huangfp2006@163.com

In the title compound, [Co(C8H8O4)(C12H8N2)(H2O)3], the CoII atom is coordinated by two N atoms from a bidentate 1,10-phenanthroline ligand, one O atom from a monodentate 4-cyclohexene-1,2-dicarboxylate ligand and three water O atoms in a distorted octahedral geometry. The mononuclear molecules are engaged in extensive intra- and intermolecular O-H...O hydrogen-bonding interactions and [pi]-[pi] stacking interactions [centroid-centroid distance = 3.784 (3) Å], forming a three-dimensional supramolecular network.

Related literature

For background to compounds with metal-organic framework structures, see: Huang et al. (2010[Huang, F.-P., Tian, J.-L., Li, D.-D., Chen, G.-J., Gu, W., Yan, S.-P., Liu, X., Liao, D.-Z. & Cheng, P. (2010). Inorg. Chem. 49, 2525-2529.]); Ockwig et al. (2005[Ockwig, N. W., Delgado-Friedrichs, O., O'Keeffe, M. & Yaghi, O. M. (2005). Acc. Chem. Res. 38, 176-182.]); Rao et al. (2004[Rao, C. N. R., Natarajan, S. & Vaidhyanathan, R. (2004). Angew. Chem. Int. Ed. 43, 1466-1496.]). For a description of the Cambridge Structural Database (CSD), see: Allen (2002[Allen, F. H. (2002). Acta Cryst. B58, 380-388.]). For 4-cyclohexene-1,2-dicarboxylates, see: Kim et al. (2004[Kim, D. S., Forster, P. M., Delgado, G. D., Park, S. E. & Cheetham, A. K. (2004). Dalton Trans. pp. 3365-3369.]); Lee et al. (2006[Lee, C., Mellot-Draznieks, C., Slater, B., Wu, G., Harrison, W. T. A., Rao, C. N. R. & Cheetham, A. K. (2006). Chem. Commun. pp. 2687-2689.]). For related structures, see: Baruah et al. (2007[Baruah, A. M., Karmakar, A. & Baruah, J. B. (2007). Polyhedron, 26, 4479-4488.]); Hou et al. (2007[Hou, Y.-J., Yu, Y.-H., Sun, Z.-Z., Li, B.-Y. & Hou, G.-F. (2007). Acta Cryst. E63, m1884.]); Zhang et al. (2008[Zhang, B.-Y., Nie, J.-J. & Xu, D.-J. (2008). Acta Cryst. E64, m986.]).

[Scheme 1]

Experimental

Crystal data
  • [Co(C8H8O4)(C12H8N2)(H2O)3]

  • Mr = 461.33

  • Monoclinic, P 21 /c

  • a = 8.1730 (16) Å

  • b = 20.210 (4) Å

  • c = 12.068 (2) Å

  • [beta] = 91.44 (3)°

  • V = 1992.7 (7) Å3

  • Z = 4

  • Mo K[alpha] radiation

  • [mu] = 0.91 mm-1

  • T = 293 K

  • 0.40 × 0.20 × 0.08 mm

Data collection
  • Bruker SMART CCD area-detector diffractometer

  • Absorption correction: multi-scan (SADABS; Sheldrick, 1996[Sheldrick, G. M. (1996). SADABS. University of Göttingen, Germany.]) Tmin = 0.801, Tmax = 0.945

  • 15996 measured reflections

  • 3606 independent reflections

  • 2982 reflections with I > 2[sigma](I)

  • Rint = 0.073

Refinement
  • R[F2 > 2[sigma](F2)] = 0.061

  • wR(F2) = 0.122

  • S = 0.99

  • 3606 reflections

  • 295 parameters

  • 9 restraints

  • H atoms treated by a mixture of independent and constrained refinement

  • [Delta][rho]max = 0.28 e Å-3

  • [Delta][rho]min = -0.34 e Å-3

Table 1
Hydrogen-bond geometry (Å, °)

D-H...A D-H H...A D...A D-H...A
O5-H5A...O3i 0.85 (3) 1.85 (3) 2.695 (4) 171 (4)
O5-H5B...O4 0.86 (4) 2.06 (4) 2.912 (4) 172 (4)
O6-H6A...O4i 0.86 (3) 1.86 (4) 2.716 (4) 174 (5)
O6-H6B...O3 0.86 (3) 1.99 (3) 2.835 (4) 165 (3)
O7-H7A...O2 0.86 (3) 1.77 (4) 2.610 (4) 165 (4)
O7-H7B...O4ii 0.86 (3) 1.87 (3) 2.734 (4) 175 (4)
Symmetry codes: (i) -x+1, -y+1, -z; (ii) x-1, y, z.

Data collection: SMART (Bruker, 1998[Bruker (1998). SMART and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.]); cell refinement: SAINT (Bruker, 1998[Bruker (1998). SMART and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.]); data reduction: SAINT; 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: SHELXTL.


Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: ZQ2181 ).


Acknowledgements

We gratefully acknowledge the Guangxi Natural Science Foundation of China (2010GXNSFD013017, 2012GXNSFBA053017) and the Natural Science Foundation of Guangxi Normal University.

References

Allen, F. H. (2002). Acta Cryst. B58, 380-388.  [ISI] [CrossRef] [details]
Baruah, A. M., Karmakar, A. & Baruah, J. B. (2007). Polyhedron, 26, 4479-4488.  [ISI] [CSD] [CrossRef] [ChemPort]
Bruker (1998). SMART and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.
Hou, Y.-J., Yu, Y.-H., Sun, Z.-Z., Li, B.-Y. & Hou, G.-F. (2007). Acta Cryst. E63, m1884.  [CSD] [CrossRef] [details]
Huang, F.-P., Tian, J.-L., Li, D.-D., Chen, G.-J., Gu, W., Yan, S.-P., Liu, X., Liao, D.-Z. & Cheng, P. (2010). Inorg. Chem. 49, 2525-2529.  [ISI] [CSD] [CrossRef] [ChemPort] [PubMed]
Kim, D. S., Forster, P. M., Delgado, G. D., Park, S. E. & Cheetham, A. K. (2004). Dalton Trans. pp. 3365-3369.  [CSD] [CrossRef]
Lee, C., Mellot-Draznieks, C., Slater, B., Wu, G., Harrison, W. T. A., Rao, C. N. R. & Cheetham, A. K. (2006). Chem. Commun. pp. 2687-2689.  [CSD] [CrossRef]
Ockwig, N. W., Delgado-Friedrichs, O., O'Keeffe, M. & Yaghi, O. M. (2005). Acc. Chem. Res. 38, 176-182.  [ISI] [CrossRef] [PubMed] [ChemPort]
Rao, C. N. R., Natarajan, S. & Vaidhyanathan, R. (2004). Angew. Chem. Int. Ed. 43, 1466-1496.  [ISI] [CrossRef] [ChemPort]
Sheldrick, G. M. (1996). SADABS. University of Göttingen, Germany.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [details]
Zhang, B.-Y., Nie, J.-J. & Xu, D.-J. (2008). Acta Cryst. E64, m986.  [CSD] [CrossRef] [details]


Acta Cryst (2012). E68, m1375-m1376   [ doi:10.1107/S160053681204024X ]

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