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Volume 68 
Part 11 
Pages m1352-m1353  
November 2012  

Received 29 August 2012
Accepted 6 October 2012
Online 13 October 2012

Key indicators
Single-crystal X-ray study
T = 294 K
Mean [sigma](C-C) = 0.005 Å
R = 0.033
wR = 0.082
Data-to-parameter ratio = 22.7
Details
Open access

(Acetato-[kappa]O)(acetato-[kappa]O,O')bis(1,3-diazinane-2-thione-[kappa]S)cadmium(II)

aDivision of Science and Technology, University of Education, Township, Lahore, Pakistan,bDepartment of Chemistry, University of Engineering and Technology, Lahore 54890, Pakistan, and cDepartment of Chemistry, King Fahd University of Petroleum and Minerals, Dhahran 31261, Saudi Arabia
Correspondence e-mail: saeed_a786@hotmail.com

In the title complex, [Cd(CH3COO)2(C4H8N2S)2], the CdII cation is coordinated by three acetate O atoms and two S atoms of Diaz [Diaz = 1,3-diazinane-2-thione = 3,4,5,6-tetrahydropyrimidine-2(1H)-thione]. The CdII coordination is augmented by one considerably longer Cd-O bond of 2.782 (3) Å to a carboxylate O atom. The resulting coordination polyhedron around the CdII cations can be described as a highly distorted octahedron. The Diaz ligand and the acetate anions are linked by N-H...O hydrogen-bonding interactions.

Related literature

For crystal structures of CdII complexes of thiones, see: Ahmad et al. (2011[Ahmad, S., Altaf, M., Stoeckli-Evans, H., Isab, A. A., Malik, M. R., Ali, S. & Shuja, S. (2011). J. Chem. Crystallogr. 41, 1099-1104.], 2012[Ahmad, S., Amir, Q., Naz, G., Fettouhi, M., Isab, A. A., Rüffer, T. & Lang, H. (2012). J. Chem. Crystallogr. 42, 615-620.]); Altaf et al. (2011[Altaf, M., Stoeckli Evans, H., Murtaza, G., Isab, A. A., Ahmad, S. & Shaheen, M. A. (2011). J. Struct. Chem. 52, 625-630.]); Beheshti et al. (2007[Beheshti, A., Clegg, W., Dale, S. H. & Hyvadi, R. (2007). Inorg. Chim. Acta, 360, 2967-2972.]); Lobana et al. (2008[Lobana, T. S., Sharma, R., Sharma, R., Sultana, R. & Butcher, R. J. (2008). Z. Anorg. Allg. Chem. 634, 718-723.]); Nawaz et al. (2010)[Nawaz, S., Sadaf, S., Fettouhi, M., Fazal, A. & Ahmad, S. (2010). Acta Cryst. E66, m950.]; Moloto et al. (2003[Moloto, M. J., Malik, M. A., O'Brien, P., Motevalli, M. & Kolawole, G. A. (2003). Polyhedron, 22, 595-603.], 2007[Moloto, N., Revaprasadu, N., Moloto, M. J., O'Brien, P. & Helliwell, M. (2007). Polyhedron, 26, 3947-3955.]); Wang et al. (2002[Wang, X. Q., Yu, W. T., Xu, D., Lu, M. K. & Yuan, D. R. (2002). Acta Cryst. C58, m336-m337.]); Wazeer et al. (2007[Wazeer, M. I. M., Isab, A. A. & Fettouhi, M. (2007). Polyhedron, 26, 1725-1730.]). For van der Waals radii, see: Bondi (1964[Bondi, A. (1964). J. Phys. Chem. 68, 441-451.]).

[Scheme 1]

Experimental

Crystal data
  • [Cd(C2H3O2)2(C4H8N2S)2]

  • Mr = 462.86

  • Triclinic, [P \overline 1]

  • a = 8.6930 (17) Å

  • b = 10.175 (2) Å

  • c = 12.203 (2) Å

  • [alpha] = 97.452 (4)°

  • [beta] = 100.683 (4)°

  • [gamma] = 111.610 (3)°

  • V = 962.6 (3) Å3

  • Z = 2

  • Mo K[alpha] radiation

  • [mu] = 1.37 mm-1

  • T = 294 K

  • 0.19 × 0.18 × 0.10 mm

Data collection
  • Bruker SMART APEX area-detector diffractometer

  • Absorption correction: multi-scan (SADABS; Sheldrick, 1996[Sheldrick, G. M. (1996). SADABS. University of Göttingen, Germany.]) Tmin = 0.781, Tmax = 0.875

  • 13173 measured reflections

  • 4775 independent reflections

  • 3705 reflections with I > 2[sigma](I)

  • Rint = 0.024

Refinement
  • R[F2 > 2[sigma](F2)] = 0.033

  • wR(F2) = 0.082

  • S = 1.02

  • 4775 reflections

  • 210 parameters

  • H-atom parameters constrained

  • [Delta][rho]max = 0.47 e Å-3

  • [Delta][rho]min = -0.43 e Å-3

Table 1
Hydrogen-bond geometry (Å, °)

D-H...A D-H H...A D...A D-H...A
N1-H1...O3 0.86 1.94 2.779 (3) 167
N3-H3...O4 0.86 2.10 2.897 (4) 154
N2-H2...O2i 0.86 2.01 2.829 (3) 160
N4-H4...O1ii 0.86 2.03 2.836 (3) 156
Symmetry codes: (i) x+1, y, z; (ii) -x+1, -y, -z+1.

Data collection: SMART (Bruker, 2007[Bruker (2007). SMART and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.]); cell refinement: SAINT (Bruker, 2007[Bruker (2007). SMART and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.]); data reduction: SAINT; 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 (Farrugia, 1997[Farrugia, L. J. (1997). J. Appl. Cryst. 30, 565.]); 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: NC2292 ).


Acknowledgements

The authors gratefully acknowledge King Fahd University of Petroleum and Minerals, Dhahran, Saudi Arabia, for providing X-ray facilities.

References

Ahmad, S., Altaf, M., Stoeckli-Evans, H., Isab, A. A., Malik, M. R., Ali, S. & Shuja, S. (2011). J. Chem. Crystallogr. 41, 1099-1104.  [ISI] [CSD] [CrossRef] [ChemPort]
Ahmad, S., Amir, Q., Naz, G., Fettouhi, M., Isab, A. A., Rüffer, T. & Lang, H. (2012). J. Chem. Crystallogr. 42, 615-620.  [ISI] [CSD] [CrossRef] [ChemPort]
Altaf, M., Stoeckli Evans, H., Murtaza, G., Isab, A. A., Ahmad, S. & Shaheen, M. A. (2011). J. Struct. Chem. 52, 625-630.  [CrossRef] [ChemPort]
Beheshti, A., Clegg, W., Dale, S. H. & Hyvadi, R. (2007). Inorg. Chim. Acta, 360, 2967-2972.  [ISI] [CSD] [CrossRef] [ChemPort]
Bondi, A. (1964). J. Phys. Chem. 68, 441-451.  [CrossRef] [ChemPort] [ISI]
Bruker (2007). SMART and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.
Farrugia, L. J. (1997). J. Appl. Cryst. 30, 565.  [CrossRef] [details]
Lobana, T. S., Sharma, R., Sharma, R., Sultana, R. & Butcher, R. J. (2008). Z. Anorg. Allg. Chem. 634, 718-723.  [CSD] [CrossRef] [ChemPort]
Moloto, M. J., Malik, M. A., O'Brien, P., Motevalli, M. & Kolawole, G. A. (2003). Polyhedron, 22, 595-603.  [ISI] [CSD] [CrossRef] [ChemPort]
Moloto, N., Revaprasadu, N., Moloto, M. J., O'Brien, P. & Helliwell, M. (2007). Polyhedron, 26, 3947-3955.  [ISI] [CSD] [CrossRef] [ChemPort]
Nawaz, S., Sadaf, S., Fettouhi, M., Fazal, A. & Ahmad, S. (2010). Acta Cryst. E66, m950.  [CSD] [CrossRef] [details]
Sheldrick, G. M. (1996). SADABS. University of Göttingen, Germany.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [details]
Wang, X. Q., Yu, W. T., Xu, D., Lu, M. K. & Yuan, D. R. (2002). Acta Cryst. C58, m336-m337.  [CSD] [CrossRef] [details]
Wazeer, M. I. M., Isab, A. A. & Fettouhi, M. (2007). Polyhedron, 26, 1725-1730.  [ISI] [CSD] [CrossRef] [ChemPort]
Westrip, S. P. (2010). J. Appl. Cryst. 43, 920-925.  [ISI] [CrossRef] [ChemPort] [details]


Acta Cryst (2012). E68, m1352-m1353   [ doi:10.1107/S1600536812041852 ]

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