Bis(chlorido)(dimethyl­sulfoxide-κO)barium(II)

Gschwind, F.; Jansen, M.

doi:10.1107/S160053681204069X

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 (S-C) = 0.006 Å
R = 0.023
wR = 0.057
Data-to-parameter ratio = 32.9
Details

Bis(chlorido)(dimethylsulfoxide-O)barium(II)

Fabienne Gschwind ^a ^* and Martin Jansen ^a

^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); Arion et al. (2001); Fenske et al. (1993). For further information on chelated barium clusters with a central chloride atom, see: Drozdov et al. (1994). For examples of barium-DMSO complexes, see: Harrowfield et al. (2004); Pi et al. (2009). For a description of the Cambridge Structural Database, see: Allen (2002).

Experimental

Crystal data

[BaCl₂(C₂H₆OS)]
M_r = 286.37
Trigonal, $[R \overline 3c ]$
a = 15.680 (7) Å
c = 33.848 (6) Å
V = 7207 (5) Å³
Z = 36
Mo K radiation
= 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) T_min = 0.422, T_max = 0.595
28344 measured reflections
1807 independent reflections
1783 reflections with I > 2(I)
R_int = 0.059

Refinement

R[F² > 2(F²)] = 0.023
wR(F²) = 0.057
S = 1.25
1807 reflections
55 parameters
H-atom parameters constrained
_max = 0.51 e Å^-3
_min = -0.54 e Å^-3

Data collection: X-AREA (Stoe & Cie, 2009); cell refinement: X-AREA; data reduction: X-RED32 (Stoe & Cie, 2009); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: DIAMOND (Brandenburg, 2006); software used to prepare material for publication: publCIF (Westrip, 2010).

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.
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.
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.
Fenske, D., Baum, G., Wolkers, H., Schreiner, B., Weller, F. & Dehnicke, K. (1993). Z. Anorg. Allg. Chem. 619, 489-499.
Harrowfield, J. M., Richmond, W. R., Skelton, B. W. & White, A. H. (2004). Eur. J. Inorg. Chem. pp. 227-230.
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.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
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.
Yang, J., Li, L., Ma, J. F., Liu, Y. Y. & Ma, J. C. (2006). J. Mol. Struct. 796, 41-46.

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