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Volume 68 
Part 11 
Pages m1405-m1406  
November 2012  

Received 16 October 2012
Accepted 18 October 2012
Online 24 October 2012

Key indicators
Single-crystal X-ray study
T = 296 K
Mean [sigma](N-C) = 0.005 Å
R = 0.027
wR = 0.061
Data-to-parameter ratio = 30.7
Details
Open access

Hexakis([mu]3-1-methylthiourea-[kappa]3S:S:S)hexakis[iodidocopper(I)]

aDepartment of Chemistry, University of Engineering and Technology, Lahore 54890, Pakistan,bDepartment of Chemistry, Government College of Science, Wahdat Road, Lahore, Pakistan,cDepartment of Chemistry, Government College University, Lahore, Pakistan, and dX-ray Crystallography Unit, School of Physics, Universiti Sains Malaysia, 11800 USM, Penang, Malaysia
Correspondence e-mail: saeed_a786@hotmail.com

The title compound, [Cu6I6(C2H6N2S)6], was obtained from the reaction of copper(I) iodide with N-methylthiourea (Metu) in equimolar amounts in acetonitile. The complex consists of two six-membered trinuclear Cu3S3I3 cores that combine through triply bridging Metu, forming a hexanuclear core which has -3 symmetry. The CuII atom is coordinated by three S atoms of Metu and one iodide ion in a distorted tetrahedral geometry. The crystal structure is stabilized by N-H...I hydrogen bonds and cuprophilic interactions [Cu...Cu = 3.0264 (9) Å].

Related literature

For crystal structures of copper(I) complexes of thiourea-type ligands, see: Ahmad et al. (2010[Ahmad, S., Altaf, M., Stoeckli-Evans, H., Ruffer, T., Lang, H., Mufakkar, M. & Abdul Waheed, A. (2010). J. Chem. Crystallogr. 40, 639-645.]); Bowmaker et al. (2009[Bowmaker, G. A., Hanna, J. V., Pakawatchai, C., Skelton, B. W., Thanyasirikul, Y. & White, A. H. (2009). Inorg. Chem. 48, 350-368.]); Li et al. (2005[Li, D., Shi, W. J. & Hou, L. (2005). Inorg. Chem. 44, 3907-3913.]); Lobana et al. (2003[Lobana, T. S., Sharma, R., Bermejo, E. & Castineiras, A. (2003). Inorg. Chem. 42, 7728-7730.], 2005[Lobana, T. S., Sharma, R., Sharma, R., Mehra, S., Castineiras, A. & Turner, R. (2005). Inorg. Chem. 44, 1914-1921.]); Khan et al. (2007[Khan, I. U., Mufakkar, M., Ahmad, S., Fun, H.-K. & Chantrapromma, S. (2007). Acta Cryst. E63, m2550-m2551.]); Mufakkar et al. (2007[Mufakkar, M., Ahmad, S., Khan, I. U., Fun, H.-K. & Chantrapromma, S. (2007). Acta Cryst. E63, m2384.], 2009[Mufakkar, M., Tahir, M. N., Ahmad, S., Shaheen, M. A. & Waheed, A. (2009). Acta Cryst. E65, m892-m893.], 2011[Mufakkar, M., Isab, A. A., Ruffer, T., Lang, H., Ahmad, S., Arshad, N. & Waheed, A. (2011). Transition Met. Chem. 36, 505-512.]); Stocker et al. (1997[Stocker, F. B., Troester, M. A. & Britton, D. (1997). Inorg. Chem. 35, 3145-3153.]); Zoufala et al. (2007[Zoufala, P., Rüffer, T., Lang, H., Ahmad, S. & Mufakkar, M. (2007). X-ray Struct. Anal. Online 23, x219-x220.]). For van der Waals radii and cuprophilic interactions, see: Siemeling et al. (1997[Siemeling, U., Vorfeld, U., Neumann, B. & Stammler, H.-G. (1997). Chem. Commun. pp. 1723-1724.]); Singh et al. (1997[Singh, K., Long, J. R. & Stavropoulos, P. (1997). J. Am. Chem. Soc. 119, 2942-2943.]).

[Scheme 1]

Experimental

Crystal data
  • [Cu6I6(C2H6N2S)6]

  • Mr = 1683.65

  • Trigonal, [R \overline 3]

  • a = 21.7517 (1) Å

  • c = 7.6269 (1) Å

  • V = 3125.11 (5) Å3

  • Z = 3

  • Mo K[alpha] radiation

  • [mu] = 7.79 mm-1

  • T = 296 K

  • 0.28 × 0.15 × 0.14 mm

Data collection
  • Bruker SMART APEXII CCD area-detector diffractometer

  • Absorption correction: multi-scan (SADABS; Bruker, 2008[Bruker (2008). APEX2, SAINT and SADABS. Bruker Axs Inc., Madison, Wisconsin, USA.]) Tmin = 0.179, Tmax = 0.338

  • 14898 measured reflections

  • 1995 independent reflections

  • 1649 reflections with I > 2[sigma](I)

  • Rint = 0.035

Refinement
  • R[F2 > 2[sigma](F2)] = 0.027

  • wR(F2) = 0.061

  • S = 1.06

  • 1995 reflections

  • 65 parameters

  • H-atom parameters constrained

  • [Delta][rho]max = 1.32 e Å-3

  • [Delta][rho]min = -1.64 e Å-3

Table 1
Hydrogen-bond geometry (Å, °)

D-H...A D-H H...A D...A D-H...A
N1-H1N1...I1i 0.83 2.95 3.744 (3) 161
N1-H2N1...I1 0.80 2.90 3.698 (4) 173
N2-H1N2...I1ii 0.80 2.95 3.756 (3) 177
Symmetry codes: (i) [-y+{\script{2\over 3}}, x-y+{\script{4\over 3}}, z+{\script{1\over 3}}]; (ii) -x+y-1, -x+1, z.

Data collection: APEX2 (Bruker, 2008[Bruker (2008). APEX2, SAINT and SADABS. Bruker Axs Inc., Madison, Wisconsin, USA.]); cell refinement: SAINT (Bruker, 2008[Bruker (2008). APEX2, SAINT and SADABS. 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 PLATON (Spek, 2009[Spek, A. L. (2009). Acta Cryst. D65, 148-155.]).


Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: RZ5016 ).


Acknowledgements

The authors gratefully acknowledge Universiti Sains Malaysia and Government College University, Lahore, for providing X-ray facilities.

References

Ahmad, S., Altaf, M., Stoeckli-Evans, H., Ruffer, T., Lang, H., Mufakkar, M. & Abdul Waheed, A. (2010). J. Chem. Crystallogr. 40, 639-645.  [ISI] [CSD] [CrossRef] [ChemPort]
Bowmaker, G. A., Hanna, J. V., Pakawatchai, C., Skelton, B. W., Thanyasirikul, Y. & White, A. H. (2009). Inorg. Chem. 48, 350-368.  [ISI] [CSD] [CrossRef] [PubMed] [ChemPort]
Bruker (2008). APEX2, SAINT and SADABS. Bruker Axs Inc., Madison, Wisconsin, USA.
Khan, I. U., Mufakkar, M., Ahmad, S., Fun, H.-K. & Chantrapromma, S. (2007). Acta Cryst. E63, m2550-m2551.  [CSD] [CrossRef] [details]
Li, D., Shi, W. J. & Hou, L. (2005). Inorg. Chem. 44, 3907-3913.  [ISI] [CSD] [CrossRef] [PubMed] [ChemPort]
Lobana, T. S., Sharma, R., Bermejo, E. & Castineiras, A. (2003). Inorg. Chem. 42, 7728-7730.  [ISI] [CSD] [CrossRef] [PubMed] [ChemPort]
Lobana, T. S., Sharma, R., Sharma, R., Mehra, S., Castineiras, A. & Turner, R. (2005). Inorg. Chem. 44, 1914-1921.  [ISI] [CSD] [CrossRef] [PubMed] [ChemPort]
Mufakkar, M., Ahmad, S., Khan, I. U., Fun, H.-K. & Chantrapromma, S. (2007). Acta Cryst. E63, m2384.  [CSD] [CrossRef] [details]
Mufakkar, M., Isab, A. A., Ruffer, T., Lang, H., Ahmad, S., Arshad, N. & Waheed, A. (2011). Transition Met. Chem. 36, 505-512.  [ISI] [CSD] [CrossRef] [ChemPort]
Mufakkar, M., Tahir, M. N., Ahmad, S., Shaheen, M. A. & Waheed, A. (2009). Acta Cryst. E65, m892-m893.  [CSD] [CrossRef] [details]
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [details]
Siemeling, U., Vorfeld, U., Neumann, B. & Stammler, H.-G. (1997). Chem. Commun. pp. 1723-1724.  [CSD] [CrossRef]
Singh, K., Long, J. R. & Stavropoulos, P. (1997). J. Am. Chem. Soc. 119, 2942-2943.  [CrossRef] [ChemPort] [ISI]
Spek, A. L. (2009). Acta Cryst. D65, 148-155.  [ISI] [CrossRef] [details]
Stocker, F. B., Troester, M. A. & Britton, D. (1997). Inorg. Chem. 35, 3145-3153.  [CrossRef] [ISI]
Zoufala, P., Rüffer, T., Lang, H., Ahmad, S. & Mufakkar, M. (2007). X-ray Struct. Anal. Online 23, x219-x220.  [ChemPort]


Acta Cryst (2012). E68, m1405-m1406   [ doi:10.1107/S1600536812043437 ]

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