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Volume 69 
Part 6 
Page i33  
June 2013  

Received 5 April 2013
Accepted 30 April 2013
Online 4 May 2013

Key indicators
Single-crystal X-ray study
T = 293 K
Mean [sigma](N-C) = 0.007 Å
R = 0.036
wR = 0.082
Data-to-parameter ratio = 33.1
Details
Open access

(Thiocyanato-[kappa]S)tris(thiourea-[kappa]S)mercury(II) chloride

aResearch and Development Center, Bharathiar University, Coimbatore 641 046, India,bDepartment of Physics, Rajeswari Vedachalam Government Arts College, Chengalpet 603 001, India, and cDepartment of Physics, The New College (Autonomous), Chennai 600 014, India
Correspondence e-mail: drkrr2007@gmail.com, mnizam_new@yahoo.in

In the title salt, [Hg(NCS)(CH4N2S)3]Cl, the Hg2+ ion is coordinated in a severely distorted tetrahedral manner by three thiourea groups and one thiocyanate anion through their S atoms. The S-Hg-S angles vary widely from 87.39 (5) to 128.02 (4)°. Weak intramolecular N-H...S hydrogen bonds are observed, which form S(6) ring motifs. In the crystal, the ions are linked by N-H...N and weak N-H...Cl interactions, generating a three-dimensional network.

Related literature

For background to mercury(II) complexes with thiourea and thiocyanate ligands, see: Nawaz et al. (2010[Nawaz, S., Sadaf, H., Fettouhi, M., Fazal, A. & Ahmad, S. (2010). Acta Cryst. E66, m952.]). For hard and soft acids and bases, see: Ozutsmi et al. (1989[Ozutsmi, K., Takamuku, T., Ishiguro, S. & Ohraki, H. (1989). Bull. Chem. Soc. Jpn, 62, 1875-1879.]); Bell et al. (2001[Bell, N. A., Branston, T. N., Clegg, W., Parker, L., Raper, E. S., Sammon, C. & Constable, C. P. (2001). Inorg. Chim. Acta, 319, 130-136.]). For related structures, see: Safari et al. (2009[Safari, N., Amani, V., Abedi, A., Notash, B. & Ng, S. W. (2009). Acta Cryst. E65, m372.]); Nawaz et al. (2010[Nawaz, S., Sadaf, H., Fettouhi, M., Fazal, A. & Ahmad, S. (2010). Acta Cryst. E66, m952.]); Ramesh et al. (2012[Ramesh, V., Rajarajan, K., Kumar, K. S., Subashini, A. & NizamMohideen, M. (2012). Acta Cryst. E68, m335-m336.]). For graph-set notation, see: Bernstein et al. (1995[Bernstein, J., Davis, R. E., Shimoni, L. & Chang, N.-L. (1995). Angew. Chem. Int. Ed. Engl. 34, 1555-1573.]).

Experimental

Crystal data
  • [Hg(NCS)(CH4N2S)3]Cl

  • Mr = 522.49

  • Orthorhombic, P b c a

  • a = 8.2175 (3) Å

  • b = 16.3257 (8) Å

  • c = 22.6793 (10) Å

  • V = 3042.6 (2) Å3

  • Z = 8

  • Mo K[alpha] radiation

  • [mu] = 10.83 mm-1

  • T = 293 K

  • 0.30 × 0.25 × 0.20 mm

Data collection
  • Bruker Kappa APEXII CCD diffractometer

  • Absorption correction: multi-scan (SADABS; Sheldrick, 2004[Sheldrick, G. M. (2004). SADABS. University of Göttingen, Germany.]) Tmin = 0.140, Tmax = 0.221

  • 38987 measured reflections

  • 5125 independent reflections

  • 3579 reflections with I > 2[sigma](I)

  • Rint = 0.057

Refinement
  • R[F2 > 2[sigma](F2)] = 0.036

  • wR(F2) = 0.082

  • S = 1.05

  • 5125 reflections

  • 155 parameters

  • H-atom parameters constrained

  • [Delta][rho]max = 2.17 e Å-3

  • [Delta][rho]min = -1.21 e Å-3

Table 1
Hydrogen-bond geometry (Å, °)

D-H...A D-H H...A D...A D-H...A
N1-H1A...Cl1i 0.86 2.48 3.277 (4) 155
N1-H1B...S2 0.86 2.76 3.475 (5) 142
N2-H2A...Cl1i 0.86 2.55 3.335 (4) 152
N3-H3B...Cl1 0.86 2.61 3.320 (5) 141
N4-H4B...Cl1ii 0.86 2.51 3.370 (5) 175
N5-H5B...Cl1 0.86 2.54 3.363 (4) 161
N5-H5A...N7iii 0.86 2.11 2.933 (7) 160
Symmetry codes: (i) x+1, y, z; (ii) [x+{\script{1\over 2}}, y, -z+{\script{1\over 2}}]; (iii) -x+2, -y, -z+1.

Data collection: APEX2 (Bruker, 2004[Bruker (2004). APEX2, SAINT and XPREP. Bruker AXS Inc., Madison, Wisconsin, USA.]); cell refinement: APEX2 and SAINT (Bruker, 2004[Bruker (2004). APEX2, SAINT and XPREP. Bruker AXS Inc., Madison, Wisconsin, USA.]); data reduction: SAINT and XPREP (Bruker, 2004[Bruker (2004). APEX2, SAINT and XPREP. Bruker AXS Inc., Madison, Wisconsin, USA.]); 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 for Windows (Farrugia, 2012[Farrugia, L. J. (2012). J. Appl. Cryst. 45, 849-854.]) and Mercury (Macrae et al., 2008[Macrae, C. F., Bruno, I. J., Chisholm, J. A., Edgington, P. R., McCabe, P., Pidcock, E., Rodriguez-Monge, L., Taylor, R., van de Streek, J. & Wood, P. A. (2008). J. Appl. Cryst. 41, 466-470.]); software used to prepare material for publication: WinGX (Farrugia, 2012[Farrugia, L. J. (2012). J. Appl. Cryst. 45, 849-854.]) 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: JJ2165 ).


Acknowledgements

The authors thank Dr Babu Vargheese, SAIF, IIT, Madras, India, for his help in collecting the X-ray intensity data. KR thanks the University Grants Commission, Government of India, for financial support granted under a Major Research Project [F. No.41-1008/2012 (SR)].

References

Bell, N. A., Branston, T. N., Clegg, W., Parker, L., Raper, E. S., Sammon, C. & Constable, C. P. (2001). Inorg. Chim. Acta, 319, 130-136.  [ISI] [CSD] [CrossRef] [ChemPort]
Bernstein, J., Davis, R. E., Shimoni, L. & Chang, N.-L. (1995). Angew. Chem. Int. Ed. Engl. 34, 1555-1573.  [CrossRef] [ChemPort] [ISI]
Bruker (2004). APEX2, SAINT and XPREP. Bruker AXS Inc., Madison, Wisconsin, USA.
Farrugia, L. J. (2012). J. Appl. Cryst. 45, 849-854.  [ISI] [CrossRef] [ChemPort] [details]
Macrae, C. F., Bruno, I. J., Chisholm, J. A., Edgington, P. R., McCabe, P., Pidcock, E., Rodriguez-Monge, L., Taylor, R., van de Streek, J. & Wood, P. A. (2008). J. Appl. Cryst. 41, 466-470.  [ISI] [CrossRef] [ChemPort] [details]
Nawaz, S., Sadaf, H., Fettouhi, M., Fazal, A. & Ahmad, S. (2010). Acta Cryst. E66, m952.  [CSD] [CrossRef] [details]
Ozutsmi, K., Takamuku, T., Ishiguro, S. & Ohraki, H. (1989). Bull. Chem. Soc. Jpn, 62, 1875-1879.  [CrossRef] [ISI]
Ramesh, V., Rajarajan, K., Kumar, K. S., Subashini, A. & NizamMohideen, M. (2012). Acta Cryst. E68, m335-m336.  [CSD] [CrossRef] [ChemPort] [details]
Safari, N., Amani, V., Abedi, A., Notash, B. & Ng, S. W. (2009). Acta Cryst. E65, m372.  [CSD] [CrossRef] [details]
Sheldrick, G. M. (2004). SADABS. University of Göttingen, Germany.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [ChemPort] [details]
Spek, A. L. (2009). Acta Cryst. D65, 148-155.  [ISI] [CrossRef] [ChemPort] [details]


Acta Cryst (2013). E69, i33  [ doi:10.1107/S1600536813011847 ]

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