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Volume 64 
Part 8 
Page m1089  
August 2008  

Received 12 June 2008
Accepted 25 July 2008
Online 31 July 2008

Key indicators
Single-crystal X-ray study
T = 293 K
Mean [sigma](C-C) = 0.003 Å
R = 0.032
wR = 0.102
Data-to-parameter ratio = 21.2
Details
Open access

Monoclinic polymorph of trans-tetraaquabis[(4-pyridylsulfanyl)acetato-[kappa]N]cobalt(II)

aDepartment of Inorganic Chemistry, Slovak, Technical University, Radlinského 9, SK-812 37, Bratislava, Slovakia, and bDepartment of Chemistry, Faculty of Natural Science, University of St. Cyril and Methodius, SK-91701 Trnava, Slovakia
Correspondence e-mail: jan.moncol@stuba.sk

The crystal structure of the title compound, [Co(C7H6NO2S)2(H2O)4], is a polymorph of the structure first reported by Du, Zhao & Wang [(2004). Dalton Trans, pp. 2065-2072]. The asymmetric unit of the title compound contains one half-molecule; the CoII atom lies on an inversion centre in a distorted octahedral geometry coordinated by two N atoms of the pyridine rings of the 4-pyridylthioacetate anions and four O atoms of water molecules. In the crystal structure, intermolecular O-H...O hydrogen bonds link the molecules, forming a three-dimensional network.

Related literature

For related literature, see: Bernstein et al. (1995[Bernstein, J., Davis, R. E., Shimoni, L. & Chang, N.-L. (1995). Angew. Chem. Int. Ed. Engl. 34, 1555-1573.]); Chiang et al. (1993[Chiang, W., Ho, D. M., Van Engen, D. & Thompson, M. E. (1993). Inorg. Chem. 32, 2886-2893.]); Du et al. (2004[Du, M., Zhao, X.-J. & Wang, Y. (2004). Dalton Trans. pp. 2065-2072.]); Du & Li (2006[Du, M. & Li, C.-P. (2006). Inorg. Chim. Acta, 359, 1690-1696.]); Kondo et al. (2002[Kondo, M., Miyazawa, M., Irie, Y., Shinagawa, R., Horiba, T., Nakamura, A., Naito, T., Maeda, K., Utsuno, S. & Uchida, F. (2002). Chem. Commun. pp. 2156-2157.]); For related structures, see: Fang et al. (2004[Fang, R.-Q., Zhang, X.-M., Wu, H.-S. & Ng, S. W. (2004). Acta Cryst. E60, m401-m402.]); Zhang et al. (2004[Zhang, X.-M., Fang, R.-Q., Wu, H.-S. & Ng, S. W. (2004). Acta Cryst. E60, m135-m136.]).

[Scheme 1]

Experimental

Crystal data
  • [Co(C7H6NO2S)2(H2O)4]

  • Mr = 467.37

  • Monoclinic, P 21 /c

  • a = 12.173 (1) Å

  • b = 10.479 (1) Å

  • c = 7.523 (2) Å

  • [beta] = 106.78 (3)°

  • V = 918.8 (3) Å3

  • Z = 2

  • Mo K[alpha] radiation

  • [mu] = 1.21 mm-1

  • T = 293 (2) K

  • 0.45 × 0.40 × 0.30 mm

Data collection
  • Siemens P4 diffractometer

  • Absorption correction: [psi] scan (XEMP; Siemens, 1994[Siemens (1994). XSCANS and XEMP. Siemens Analytical X-ray Instruments Inc., Madison, Wisconsin, USA.]) Tmin = 0.608, Tmax = 0.684

  • 3491 measured reflections

  • 2651 independent reflections

  • 2283 reflections with I > 2[sigma](I)

  • Rint = 0.024

  • 3 standard reflections every 97 reflections intensity decay: 2.0%

Refinement
  • R[F2 > 2[sigma](F2)] = 0.032

  • wR(F2) = 0.102

  • S = 1.37

  • 2651 reflections

  • 125 parameters

  • H-atom parameters constrained

  • [Delta][rho]max = 0.41 e Å-3

  • [Delta][rho]min = -0.37 e Å-3

Table 1
Hydrogen-bond geometry (Å, °)

D-H...A D-H H...A D...A D-H...A
O1W-H1W...O1i 0.82 2.05 2.849 (2) 163
O1W-H2W...O1ii 0.82 1.95 2.757 (2) 167
O2W-H3W...O2ii 0.82 1.91 2.725 (2) 176
O2W-H4W...O2iii 0.82 1.95 2.743 (2) 163
Symmetry codes: (i) [-x+2, y-{\script{1\over 2}}, -z+{\script{1\over 2}}]; (ii) -x+2, -y+1, -z+1; (iii) x-1, y, z.

Data collection: XSCANS (Siemens, 1994[Siemens (1994). XSCANS and XEMP. Siemens Analytical X-ray Instruments Inc., Madison, Wisconsin, USA.]); cell refinement: XSCANS; data reduction: XSCANS; 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 (Farrugia, 1997[Farrugia, L. J. (1997). J. Appl. Cryst. 30, 565.]); software used to prepare material for publication: enCIFer (Allen et al. 2004[Allen, F. H., Johnson, O., Shields, G. P., Smith, B. R. & Towler, M. (2004). J. Appl. Cryst. 37, 335-338.]).


Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: EZ2135 ).


Acknowledgements

We thank the Scientific Grant Agency of the Ministry of Education of the Slovak Republic and the Slovak Academy of Sciences (grant Nos. 1/4454/07 and 1/0353/08).

References

Allen, F. H., Johnson, O., Shields, G. P., Smith, B. R. & Towler, M. (2004). J. Appl. Cryst. 37, 335-338.  [ISI] [CrossRef] [ChemPort] [details]
Bernstein, J., Davis, R. E., Shimoni, L. & Chang, N.-L. (1995). Angew. Chem. Int. Ed. Engl. 34, 1555-1573.  [CrossRef] [ChemPort] [ISI]
Chiang, W., Ho, D. M., Van Engen, D. & Thompson, M. E. (1993). Inorg. Chem. 32, 2886-2893.  [CrossRef] [ChemPort]
Du, M. & Li, C.-P. (2006). Inorg. Chim. Acta, 359, 1690-1696.  [CrossRef] [ChemPort]
Du, M., Zhao, X.-J. & Wang, Y. (2004). Dalton Trans. pp. 2065-2072.  [CrossRef]
Fang, R.-Q., Zhang, X.-M., Wu, H.-S. & Ng, S. W. (2004). Acta Cryst. E60, m401-m402.  [CrossRef] [details]
Farrugia, L. J. (1997). J. Appl. Cryst. 30, 565.  [CrossRef] [details]
Kondo, M., Miyazawa, M., Irie, Y., Shinagawa, R., Horiba, T., Nakamura, A., Naito, T., Maeda, K., Utsuno, S. & Uchida, F. (2002). Chem. Commun. pp. 2156-2157.  [CSD] [CrossRef]
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [details]
Siemens (1994). XSCANS and XEMP. Siemens Analytical X-ray Instruments Inc., Madison, Wisconsin, USA.
Zhang, X.-M., Fang, R.-Q., Wu, H.-S. & Ng, S. W. (2004). Acta Cryst. E60, m135-m136.  [CrossRef] [details]


Acta Cryst (2008). E64, m1089  [ doi:10.1107/S1600536808023593 ]

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