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Volume 69 
Part 4 
Page m211  
April 2013  

Received 6 March 2013
Accepted 12 March 2013
Online 16 March 2013

Key indicators
Single-crystal X-ray study
T = 120 K
Mean [sigma](C-C) = 0.004 Å
R = 0.043
wR = 0.104
Data-to-parameter ratio = 23.3
Details
Open access

Dichloridobis(1,3-diisopropyl-4,5-dimethyl-1H-imidazol-3-ium-2-thiolate-[kappa]S)copper(II)

aDepartment Chemie, Fakultät für Naturwissenschaften, Universität Paderborn, Warburgerstrasse 100, D-33098 Paderborn, Germany
Correspondence e-mail: ulrich.floerke@upb.de

The molecular structure of the title compound, [CuCl2(C11H20N2S)2], shows the CuII atom with a distorted tetrahedral geometry from two Cl atoms [Cu-Cl = 2.2182 (6) Å] and two thione S atoms [Cu-S = 2.3199 (6) Å]. The angles at the copper cation, which lies on a twofold rotation axis, are Cl-Cu-Cl = 142.84 (4)°, Cl-Cu-S = 94.80 (2) and 99.97 (2)°, and S-Cu-S = 132.46 (4)°. The planes of the two imidazolium rings make a dihedral angle of 76.92 (8)°.

Related literature

For structures of related compounds, see: Griffith et al. (1978[Griffith, E. A. H., Spofford, W. A. III & Amma, E. L. (1978). Inorg. Chem. 17, 1913-1917.]); Kuhn et al. (1996[Kuhn, N., Fawzi, R., Kratz, T., Steimann, M. & Henkel, G. (1996). Phosphorus Sulfur Silicon, 108, 107-119.]).

[Scheme 1]

Experimental

Crystal data
  • [CuCl2(C11H20N2S)2]

  • Mr = 559.14

  • Orthorhombic, P b c n

  • a = 14.0663 (12) Å

  • b = 13.1359 (11) Å

  • c = 14.9278 (13) Å

  • V = 2758.3 (4) Å3

  • Z = 4

  • Mo K[alpha] radiation

  • [mu] = 1.15 mm-1

  • T = 120 K

  • 0.45 × 0.20 × 0.20 mm

Data collection
  • Bruker SMART CCD area-detector diffractometer

  • Absorption correction: multi-scan (SADABS; Sheldrick, 2004[Sheldrick, G. M. (2004). SADABS. University of Göttingen, Germany.]) Tmin = 0.846, Tmax = 0.991

  • 26735 measured reflections

  • 3418 independent reflections

  • 2575 reflections with I > 2[sigma](I)

  • Rint = 0.055

Refinement
  • R[F2 > 2[sigma](F2)] = 0.043

  • wR(F2) = 0.104

  • S = 1.07

  • 3418 reflections

  • 147 parameters

  • H-atom parameters constrained

  • [Delta][rho]max = 0.52 e Å-3

  • [Delta][rho]min = -0.32 e Å-3

Data collection: SMART (Bruker, 2002[Bruker (2002). SMART and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.]); cell refinement: SAINT (Bruker, 2002[Bruker (2002). SMART and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.]); data reduction: SAINT; program(s) used to solve structure: SHELXTL (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL and local programs.


Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: NC2307 ).


References

Bruker (2002). SMART and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.
Griffith, E. A. H., Spofford, W. A. III & Amma, E. L. (1978). Inorg. Chem. 17, 1913-1917.  [CrossRef] [ChemPort] [ISI]
Kuhn, N., Fawzi, R., Kratz, T., Steimann, M. & Henkel, G. (1996). Phosphorus Sulfur Silicon, 108, 107-119.  [CrossRef] [ChemPort]
Sheldrick, G. M. (2004). SADABS. University of Göttingen, Germany.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [details]


Acta Cryst (2013). E69, m211  [ doi:10.1107/S1600536813006879 ]

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