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Volume 68 
Part 12 
Page m1546  
December 2012  

Received 17 November 2012
Accepted 20 November 2012
Online 28 November 2012

Key indicators
Single-crystal X-ray study
T = 100 K
Mean [sigma](N-C) = 0.004 Å
Disorder in main residue
R = 0.023
wR = 0.052
Data-to-parameter ratio = 23.5
Details
Open access

Di-[mu]2-isopropanolato-octamethylbis([mu]-4-methyl-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-1-ido-[kappa]2N1:N2)di-[mu]3-oxido-tetratin(IV)

aDepartment of Chemistry, General Campus, Shahid Beheshti University, Tehran 1983963113, Iran, and bDepartment of Chemistry, University of Malaya, 50603 Kuala Lumpur, Malaysia
Correspondence e-mail: seikweng@um.edu.my

The tetranuclear title compound, [Sn4(CH3)8(C3H7O)2O2(C3H4N3S)2], lies about a center of inversion; the molecule features a three-rung-staircase Sn4O4 core in which two SnIV atoms are bridged by the 4-methyl-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-1-ide group. The negatively charged N atom of the group binds to the terminal SnIV atom at a shorter distance [Sn-N = 2.236 (2) Å] compared with the neutral N atom that binds to the central SnIV atom [Sn[leftwards arrow] N = 2.805 (2) Å]. The terminal SnIV atom is five-coordinate in a cis-C2SnNO2 trigonal-bipyramidal geometry [C-Sn-C = 136.4 (1)°], whereas the central SnIV atom is six-coordinate in a C2SnNO3 skew-trazepoidal bipyramidal geometry [C-Sn-C = 145.4 (1)°]. The C atoms of the isopropoxy group are disordered over two positions in a 0.591 (7):0.409 (7) ratio.

Related literature

For the [Sn2O(CH3)4(CH3O)(C3H4N3S)]2 homolog, see: Najafi et al. (2011[Najafi, E., Amini, M. M. & Ng, S. W. (2011). Acta Cryst. E67, m242.]).

[Scheme 1]

Experimental

Crystal data
  • [Sn4(CH3)8(C3H7O)2O2(C3H4N3S)2]

  • Mr = 973.51

  • Monoclinic, P 21 /c

  • a = 9.6009 (4) Å

  • b = 10.0839 (4) Å

  • c = 18.3971 (6) Å

  • [beta] = 94.667 (4)°

  • V = 1775.20 (12) Å3

  • Z = 2

  • Mo K[alpha] radiation

  • [mu] = 2.93 mm-1

  • T = 100 K

  • 0.30 × 0.25 × 0.20 mm

Data collection
  • Agilent SuperNova (Dual, Cu at zero, Atlas) diffractometer

  • Absorption correction: multi-scan (CrysAlis PRO; Agilent, 2012)[Agilent (2012). CrysAlis PRO. Agilent Technologies, Yarnton, England.] Tmin = 0.474, Tmax = 0.592

  • 17413 measured reflections

  • 4093 independent reflections

  • 3613 reflections with I > 2[sigma](I)

  • Rint = 0.038

Refinement
  • R[F2 > 2[sigma](F2)] = 0.023

  • wR(F2) = 0.052

  • S = 1.04

  • 4093 reflections

  • 174 parameters

  • 21 restraints

  • H-atom parameters constrained

  • [Delta][rho]max = 0.55 e Å-3

  • [Delta][rho]min = -0.49 e Å-3

Data collection: CrysAlis PRO (Agilent, 2012[Agilent (2012). CrysAlis PRO. Agilent Technologies, Yarnton, England.]); cell refinement: CrysAlis PRO; data reduction: CrysAlis PRO; 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: X-SEED (Barbour, 2001[Barbour, L. J. (2001). J. Supramol. Chem. 1, 189-191.]); 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: BT6864 ).


Acknowledgements

We thank Shahid Beheshti University and the Ministry of Higher Education of Malaysia (grant No. UM.C/HIR/MOHE/SC/12) for supporting this study.

References

Agilent (2012). CrysAlis PRO. Agilent Technologies, Yarnton, England.
Barbour, L. J. (2001). J. Supramol. Chem. 1, 189-191.  [CrossRef] [ChemPort]
Najafi, E., Amini, M. M. & Ng, S. W. (2011). Acta Cryst. E67, m242.  [CSD] [CrossRef] [details]
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [details]
Westrip, S. P. (2010). J. Appl. Cryst. 43, 920-925.  [ISI] [CrossRef] [ChemPort] [details]


Acta Cryst (2012). E68, m1546  [ doi:10.1107/S160053681204771X ]

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