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Volume 68 
Part 11 
Page m1319  
November 2012  

Received 25 September 2012
Accepted 26 September 2012
Online 3 October 2012

Key indicators
Single-crystal X-ray study
T = 298 K
Mean [sigma](S-C) = 0.006 Å
R = 0.023
wR = 0.057
Data-to-parameter ratio = 32.9
Details
Open access

Bis(chlorido)(dimethylsulfoxide-[kappa]O)barium(II)

aMax Planck Institute for Solid State Research, Heisenbergstrasse 1, 70569 Stuttgart, Germany
Correspondence e-mail: f.gschwind@fkf.mpg.de

The title compound, [BaCl2(C2H6SO)], forms a Ba6Cl9 cluster in which the BaCl2 units are connected via dimethylsulfoxide (DMSO) and chloride bridges. The central Cl atom of the Ba6Cl9 cluster is located on a threefold inversion axis and is coordinated octahedrally to six barium cations. In the crystal, the clusters are arranged in rows, which are interconnected by the DMSO molecules, forming a three-dimensional network.

Related literature

For general background to barium complexes with chloride bridges, see: Yang et al. (2006[Yang, J., Li, L., Ma, J. F., Liu, Y. Y. & Ma, J. C. (2006). J. Mol. Struct. 796, 41-46.]); Arion et al. (2001[Arion, V. B., Kravtsov, V. Ch., Goddard, R., Bill, E., Gradinaru, J. I., Gerbeleu, N. V., Levitschi, V., Vezin, H., Simonov, Y. A., Lipkowski, J. & Bel'skii, V. K. (2001). Inorg. Chim. Acta, 317, 133-142.]); Fenske et al. (1993[Fenske, D., Baum, G., Wolkers, H., Schreiner, B., Weller, F. & Dehnicke, K. (1993). Z. Anorg. Allg. Chem. 619, 489-499.]). For further information on chelated barium clusters with a central chloride atom, see: Drozdov et al. (1994[Drozdov, A. A., Troyanov, S. I., Pisarevsky, A. P. & Struchkov, Y. T. (1994). Polyhedron, 13, 1445-1452.]). For examples of barium-DMSO complexes, see: Harrowfield et al. (2004[Harrowfield, J. M., Richmond, W. R., Skelton, B. W. & White, A. H. (2004). Eur. J. Inorg. Chem. pp. 227-230.]); Pi et al. (2009[Pi, C., Wan, L., Liu, W., Pan, Z., Wu, H., Wang, Y., Zheng, W., Weng, L., Chen, Z. & Wu, L. (2009). Inorg. Chem. 48, 2967-2975.]). For a description of the Cambridge Structural Database, see: Allen (2002[Allen, F. H. (2002). Acta Cryst. B58, 380-388.]).

[Scheme 1]

Experimental

Crystal data
  • [BaCl2(C2H6OS)]

  • Mr = 286.37

  • Trigonal, [R \overline 3c ]

  • a = 15.680 (7) Å

  • c = 33.848 (6) Å

  • V = 7207 (5) Å3

  • Z = 36

  • Mo K[alpha] radiation

  • [mu] = 5.79 mm-1

  • T = 298 K

  • 0.18 × 0.12 × 0.10 mm

Data collection
  • Stoe IPDS 2 diffractometer

  • Absorption correction: numerical (X-SHAPE; Stoe & Cie, 2009[Stoe & Cie (2009). X-AREA, X-RED32 and X-SHAPE. Stoe & Cie GmBh, Darmstadt, Germany.]) Tmin = 0.422, Tmax = 0.595

  • 28344 measured reflections

  • 1807 independent reflections

  • 1783 reflections with I > 2[sigma](I)

  • Rint = 0.059

Refinement
  • R[F2 > 2[sigma](F2)] = 0.023

  • wR(F2) = 0.057

  • S = 1.25

  • 1807 reflections

  • 55 parameters

  • H-atom parameters constrained

  • [Delta][rho]max = 0.51 e Å-3

  • [Delta][rho]min = -0.54 e Å-3

Data collection: X-AREA (Stoe & Cie, 2009[Stoe & Cie (2009). X-AREA, X-RED32 and X-SHAPE. Stoe & Cie GmBh, Darmstadt, Germany.]); cell refinement: X-AREA; data reduction: X-RED32 (Stoe & Cie, 2009[Stoe & Cie (2009). X-AREA, X-RED32 and X-SHAPE. Stoe & Cie GmBh, Darmstadt, Germany.]); 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: DIAMOND (Brandenburg, 2006[Brandenburg, K. (2006). DIAMOND. Crystal Impact GbR, Bonn, Germany.]); 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: HG5254 ).


Acknowledgements

The authors thank Helen Stöckli-Evans for valuable help.

References

Allen, F. H. (2002). Acta Cryst. B58, 380-388.  [ISI] [CrossRef] [details]
Arion, V. B., Kravtsov, V. Ch., Goddard, R., Bill, E., Gradinaru, J. I., Gerbeleu, N. V., Levitschi, V., Vezin, H., Simonov, Y. A., Lipkowski, J. & Bel'skii, V. K. (2001). Inorg. Chim. Acta, 317, 133-142.  [ISI] [CSD] [CrossRef]
Brandenburg, K. (2006). DIAMOND. Crystal Impact GbR, Bonn, Germany.
Drozdov, A. A., Troyanov, S. I., Pisarevsky, A. P. & Struchkov, Y. T. (1994). Polyhedron, 13, 1445-1452.  [CrossRef] [ChemPort] [ISI]
Fenske, D., Baum, G., Wolkers, H., Schreiner, B., Weller, F. & Dehnicke, K. (1993). Z. Anorg. Allg. Chem. 619, 489-499.  [CrossRef] [ChemPort]
Harrowfield, J. M., Richmond, W. R., Skelton, B. W. & White, A. H. (2004). Eur. J. Inorg. Chem. pp. 227-230.  [ISI] [CSD] [CrossRef]
Pi, C., Wan, L., Liu, W., Pan, Z., Wu, H., Wang, Y., Zheng, W., Weng, L., Chen, Z. & Wu, L. (2009). Inorg. Chem. 48, 2967-2975.  [ISI] [CSD] [CrossRef] [PubMed] [ChemPort]
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [details]
Stoe & Cie (2009). X-AREA, X-RED32 and X-SHAPE. Stoe & Cie GmBh, Darmstadt, Germany.
Westrip, S. P. (2010). J. Appl. Cryst. 43, 920-925.  [ISI] [CrossRef] [ChemPort] [details]
Yang, J., Li, L., Ma, J. F., Liu, Y. Y. & Ma, J. C. (2006). J. Mol. Struct. 796, 41-46.  [ISI] [CSD] [CrossRef] [ChemPort]


Acta Cryst (2012). E68, m1319  [ doi:10.1107/S160053681204069X ]

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