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Volume 69 
Part 9 
Pages m508-m509  
September 2013  

Received 25 April 2013
Accepted 10 August 2013
Online 21 August 2013

Key indicators
Single-crystal X-ray study
T = 293 K
Mean [sigma](C-C) = 0.006 Å
R = 0.047
wR = 0.149
Data-to-parameter ratio = 25.1
Details
Open access

Diaquadichloridobis(pyridine-[kappa]N)cobalt(II)

aDepartment of Physics, S. R. R. Engineering College (A. Jeppiaar Institution), Old Mamallapuram Road, Padur, Chennai 603 103, India,bDepartment of Chemistry, Pondicherry University, Pondicherry 605 014, India, and cDepartment of Physics, Presidency College (Autonomous), Chennai 600 005, India
Correspondence e-mail: a_sp59@yahoo.in

The title molecule, [CoCl2(C5H5N)2(H2O)2], has -1 symmetry with the CoII ion situated on an inversion centre. The cation has a distorted octahedral coordination environment and is surrounded by two N and two Cl atoms in the equatorial plane, while the coordinating water O atoms occupy the axial positions. The crystal exhibits nonmerohedral twinning with two domain states, the volume fractions of which were refined to 0.883 (2) and 0.117 (3). The crystal packing is stabilized by O-H...Cl hydrogen-bond interactions, forming two-dimensional networks lying parallel to (001). The crystal packing also features [pi]-[pi] interactions between the pyridine rings, with centroid-centroid separations of 3.493 (3) and 3.545 (3) Å.

Related literature

For biological activity and potential applications of mixed-ligand cobalt complexes, see: Arslan et al. (2009[Arslan, H., Duran, N., Borekci, G., Ozer, C. K. & Akbay, C. (2009). Molecules, 14, 519-527.]) (antimicrobial activity); Delehanty et al. (2008[Delehanty, J. B., Bongard, J. E., Thach, C. D., Knight, D. A., Hickeya, T. E. & Chang, E. L. (2008). Bioorg. Med. Chem. 16, 830-837.]) (antiviral activity); Sayed et al. (1992[Sayed, G. H., Radwan, A., Mohamed, S. M., Shiba, S. A. & Kalil, M. (1992). Chin. J. Chem. 10, 475-480.]) (antitumor activity); Teicher et al. (1990[Teicher, B. A., Abrams, M. J., Rosbe, K. W. & Herman, T. S. (1990). Cancer Res. 50, 6971-6975.]) (antitumor and cytotoxic activities); Milaeva et al. (2013[Milaeva, E. R., Shpakovsky, D. B., Gracheva, Y. A., Orlova, S. I., Maduar, V. V., Tarasevich, B. N., Meleshonkova, N. N., Dubova, L. G. & Shevtsova, E. F. (2013). Dalton Trans. 42, 6817-6828.]) (biochemical properties of CoII). For related structures, see: Li et al. (2009[Li, N., Zou, H.-L., Song, X.-Y., Liu, Y.-C. & Chen, Z.-F. (2009). Acta Cryst. E65, m1666.]); Zhu & Zhou (2008[Zhu, W.-F. & Zhou, X.-F. (2008). Acta Cryst. E64, m1478.]). For graph-set motifs, see: Etter et al. (1990[Etter, M. C., MacDonald, J. C. & Bernstein, J. (1990). Acta Cryst. B46, 256-262.]).

[Scheme 1]

Experimental

Crystal data
  • [CoCl2(C5H5N)2(H2O)2]

  • Mr = 324.06

  • Triclinic, [P \overline 1]

  • a = 6.2028 (2) Å

  • b = 6.5971 (1) Å

  • c = 8.5963 (2) Å

  • [alpha] = 109.734 (2)°

  • [beta] = 102.621 (3)°

  • [gamma] = 97.031 (2)°

  • V = 315.65 (1) Å3

  • Z = 1

  • Mo K[alpha] radiation

  • [mu] = 1.77 mm-1

  • T = 293 K

  • 0.25 × 0.2 × 0.18 mm

Data collection
  • Oxford Diffraction Xcalibur diffractometer

  • Absorption correction: multi-scan (CrysAlis PRO; Oxford Diffraction, 2009[Oxford Diffraction (2009). CrysAlis CCD, CrysAlis RED and CrysAlis PRO. Oxford Diffraction Ltd, Yarnton, Oxfordshire, England.]) Tmin = 0.576, Tmax = 0.618

  • 2211 measured reflections

  • 2211 independent reflections

  • 1926 reflections with I > 2[sigma](I)

Refinement
  • R[F2 > 2[sigma](F2)] = 0.047

  • wR(F2) = 0.149

  • S = 1.16

  • 2211 reflections

  • 88 parameters

  • 3 restraints

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

  • [Delta][rho]max = 0.71 e Å-3

  • [Delta][rho]min = -0.99 e Å-3

Table 1
Hydrogen-bond geometry (Å, °)

D-H...A D-H H...A D...A D-H...A
O1-H1A...Cl1i 0.82 (3) 2.45 (3) 3.266 (3) 176 (5)
O1-H1B...Cl1ii 0.81 (4) 2.41 (4) 3.156 (3) 153 (4)
Symmetry codes: (i) -x, -y+1, -z; (ii) x+1, y, z.

Data collection: CrysAlis CCD (Oxford Diffraction, 2009[Oxford Diffraction (2009). CrysAlis CCD, CrysAlis RED and CrysAlis PRO. Oxford Diffraction Ltd, Yarnton, Oxfordshire, England.]); cell refinement: CrysAlis RED (Oxford Diffraction, 2009[Oxford Diffraction (2009). CrysAlis CCD, CrysAlis RED and CrysAlis PRO. Oxford Diffraction Ltd, Yarnton, Oxfordshire, England.]); data reduction: CrysAlis RED; 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: ORTEP-3 for Windows (Farrugia, 2012[Farrugia, L. J. (2012). J. Appl. Cryst. 45, 849-854.]); software used to prepare material for publication: SHELXL97 and PLATON (Spek, 2009[Spek, A. L. (2009). Acta Cryst. D65, 148-155.]) and TwinRotMat (Bolte, 2004[Bolte, M. (2004). J. Appl. Cryst. 37, 162-165.]).


Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: FB2288 ).


Acknowledgements

ASP and PSK are thankful to the Department of Chemistry, Pondicherry University, for the single-crystal XRD facility. KA is thankful to CSIR, New Delhi (Lr: No. 01 (2570)/12/EMR-II/3.4.2012), for financial support of a major research project.

References

Arslan, H., Duran, N., Borekci, G., Ozer, C. K. & Akbay, C. (2009). Molecules, 14, 519-527.  [CrossRef] [PubMed]
Bolte, M. (2004). J. Appl. Cryst. 37, 162-165.  [ISI] [CrossRef] [ChemPort] [details]
Delehanty, J. B., Bongard, J. E., Thach, C. D., Knight, D. A., Hickeya, T. E. & Chang, E. L. (2008). Bioorg. Med. Chem. 16, 830-837.  [CrossRef] [PubMed] [ChemPort]
Etter, M. C., MacDonald, J. C. & Bernstein, J. (1990). Acta Cryst. B46, 256-262.  [CrossRef] [ISI] [details]
Farrugia, L. J. (2012). J. Appl. Cryst. 45, 849-854.  [ISI] [CrossRef] [ChemPort] [details]
Li, N., Zou, H.-L., Song, X.-Y., Liu, Y.-C. & Chen, Z.-F. (2009). Acta Cryst. E65, m1666.  [CSD] [CrossRef] [details]
Milaeva, E. R., Shpakovsky, D. B., Gracheva, Y. A., Orlova, S. I., Maduar, V. V., Tarasevich, B. N., Meleshonkova, N. N., Dubova, L. G. & Shevtsova, E. F. (2013). Dalton Trans. 42, 6817-6828.  [CSD] [CrossRef] [ChemPort] [PubMed]
Oxford Diffraction (2009). CrysAlis CCD, CrysAlis RED and CrysAlis PRO. Oxford Diffraction Ltd, Yarnton, Oxfordshire, England.
Sayed, G. H., Radwan, A., Mohamed, S. M., Shiba, S. A. & Kalil, M. (1992). Chin. J. Chem. 10, 475-480.  [CrossRef] [ChemPort]
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [ChemPort] [details]
Spek, A. L. (2009). Acta Cryst. D65, 148-155.  [ISI] [CrossRef] [ChemPort] [details]
Teicher, B. A., Abrams, M. J., Rosbe, K. W. & Herman, T. S. (1990). Cancer Res. 50, 6971-6975.  [ChemPort] [PubMed] [ISI]
Zhu, W.-F. & Zhou, X.-F. (2008). Acta Cryst. E64, m1478.  [CrossRef] [details]


Acta Cryst (2013). E69, m508-m509   [ doi:10.1107/S1600536813022484 ]

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