(Acetato-κO)(acetato-κO,O′)bis­(1,3-diazinane-2-thione-κS)cadmium(II)

Mahmood, R.; Ghulam Hussain, S.; Fettouhi, M.; Isab, A.A.; Ahmad, S.

doi:10.1107/S1600536812041852

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 (C-C) = 0.005 Å
R = 0.033
wR = 0.082
Data-to-parameter ratio = 22.7
Details

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

Rashid Mahmood,^a Saima Ghulam Hussain,^b Mohammed Fettouhi,^c Anvarhusein A. Isab ^c and Saeed Ahmad ^b ^*

^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 Cd^II 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 Cd^II 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 Cd^II cations can be described as a highly distorted octahedron. The Diaz ligand and the acetate anions are linked by N-HO hydrogen-bonding interactions.

Related literature

For crystal structures of Cd^II complexes of thiones, see: Ahmad et al. (2011, 2012); Altaf et al. (2011); Beheshti et al. (2007); Lobana et al. (2008); Nawaz et al. (2010); Moloto et al. (2003, 2007); Wang et al. (2002); Wazeer et al. (2007). For van der Waals radii, see: Bondi (1964).

Experimental

Crystal data

[Cd(C₂H₃O₂)₂(C₄H₈N₂S)₂]
M_r = 462.86
Triclinic, $[P \overline 1]$
a = 8.6930 (17) Å
b = 10.175 (2) Å
c = 12.203 (2) Å
= 97.452 (4)°
= 100.683 (4)°
= 111.610 (3)°
V = 962.6 (3) Å³
Z = 2
Mo K radiation
= 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) T_min = 0.781, T_max = 0.875
13173 measured reflections
4775 independent reflections
3705 reflections with I > 2(I)
R_int = 0.024

Refinement

R[F² > 2(F²)] = 0.033
wR(F²) = 0.082
S = 1.02
4775 reflections
210 parameters
H-atom parameters constrained
_max = 0.47 e Å^-3
_min = -0.43 e Å^-3

Table 1
Hydrogen-bond geometry (Å, °)

D-HA	D-H	HA	DA	D-HA
N1-H1O3	0.86	1.94	2.779 (3)	167
N3-H3O4	0.86	2.10	2.897 (4)	154
N2-H2O2ⁱ	0.86	2.01	2.829 (3)	160
N4-H4O1ⁱⁱ	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); cell refinement: SAINT (Bruker, 2007); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: ORTEP-3 (Farrugia, 1997); 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: NC2292 ).

Acknowledgements

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

References

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metal-organic compounds