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Volume 68 
Part 12 
Page m1515  
December 2012  

Received 14 November 2012
Accepted 16 November 2012
Online 24 November 2012

Key indicators
Single-crystal X-ray study
T = 120 K
Mean [sigma](C-C) = 0.005 Å
Disorder in main residue
R = 0.039
wR = 0.103
Data-to-parameter ratio = 17.1
Details
Open access

(1H-Pyrazole-[kappa]N)bis(tri-tert-butoxysilanethiolato-[kappa]2O,S)cadmium

aDepartment of Inorganic Chemistry, Faculty of Chemistry, Gdansk University of Technology, 11/12 G. Narutowicz St., 80233 - PL Gdansk, Poland
Correspondence e-mail: anndoleg@pg.gda.pl

The CdII atom in the title complex, [Cd(C12H27O3SSi)2(C3H4N2)], is penta-coordinated by two O and two S atoms from the O,S-chelating silanethiolate residue and one pyrazole N atom in a distorted geometry that is slightly closer to trigonal-bipyramidal than to square-based pyramidal. The pyrazole ligand is stabilized within the complex by an intramolecular N-H...O hydrogen bond. One of the tert-butyl groups is disordered over two orientations with occupancy ratio of 0.534 (6):0.466 (6).

Related literature

For similar compounds, see: Dolega et al. (2005[Dolega, A., Ciborska, A., Chojnacki, J., Walewski, M. & Wojnowski, W. (2005). Thermochim. Acta, 429, 103-109.], 2006[Dolega, A., Chojnacki, J., Konitz, A., Komuda, W. & Wojnowski, W. (2006). Acta Cryst. E62, m636-m639.], 2008[Dolega, A., Baranowska, K. & Jarzabek, Z. (2008). Acta Cryst. E64, m1515.], 2009[Dolega, A., Baranowska, K., Gudat, D., Herman, A., Stangret, J., Konitz, A., Smiechowski, M. & Godlewska, S. J. (2009). Eur. J. Inorg. Chem. pp. 3644-3660.]); Dolega (2010[Dolega, A. (2010). Coord. Chem. Rev. 254, 916-937.]). For the synthetic procedure, see: Pladzyk et al. (2011[Pladzyk, A., Baranowska, K., Gudat, D., Godlewska, S., Wieczerzak, M., Chojnacki, J., Bulman, M., Januszewicz, K. & Dolega, A. (2011). Polyhedron, 30, 2400-2405.]). For a description of the geometry of complexes with five-coordinate metal atoms, see: Addison et al. (1984[Addison, A. W., Rao, T. N., Reedijk, J., van Rijn, J. & Verschoor, G. C. (1984). J. Chem. Soc. Dalton Trans. pp. 1349-1356.]).

[Scheme 1]

Experimental

Crystal data
  • [Cd(C12H27O3SSi)2(C3H4N2)]

  • Mr = 739.45

  • Triclinic, [P \overline 1]

  • a = 9.4445 (4) Å

  • b = 12.7322 (4) Å

  • c = 16.9153 (5) Å

  • [alpha] = 109.098 (3)°

  • [beta] = 92.905 (3)°

  • [gamma] = 96.050 (3)°

  • V = 1903.53 (12) Å3

  • Z = 2

  • Mo K[alpha] radiation

  • [mu] = 0.78 mm-1

  • T = 120 K

  • 0.2 × 0.18 × 0.08 mm

Data collection
  • Agilent Xcalibur Sapphire2 diffractometer

  • 11378 measured reflections

  • 7083 independent reflections

  • 5935 reflections with I > 2[sigma](I)

  • Rint = 0.025

Refinement
  • R[F2 > 2[sigma](F2)] = 0.039

  • wR(F2) = 0.103

  • S = 1.06

  • 7083 reflections

  • 414 parameters

  • H atoms treated by a mixture of independent and constrained refinement

  • [Delta][rho]max = 1.11 e Å-3

  • [Delta][rho]min = -0.65 e Å-3

Table 1
Selected bond lengths (Å)

Cd1-N1 2.298 (3)
Cd1-O1 2.536 (2)
Cd1-O4 2.649 (2)
Cd1-S1 2.4438 (8)
Cd1-S2 2.4503 (8)
Si1-S1 2.0917 (11)
Si2-S2 2.0781 (12)

Table 2
Hydrogen-bond geometry (Å, °)

D-H...A D-H H...A D...A D-H...A
N2-H2...O5 0.83 (4) 2.14 (4) 2.959 (3) 167 (4)

Data collection: CrysAlis PRO (Agilent, 2010[Agilent (2010). CrysAlis PRO. Agilent Technologies, Yarnton, England.]); cell refinement: CrysAlis PRO; data reduction: CrysAlis PRO; program(s) used to solve structure: SUPERFLIP (Palatinus & Chapuis, 2007[Palatinus, L. & Chapuis, G. (2007). J. Appl. Cryst. 40, 786-790.]); 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.]); software used to prepare material for publication: WinGX (Farrugia, 2012[Farrugia, L. J. (2012). J. Appl. Cryst. 45, 849-854.]).


Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: VN2060 ).


References

Addison, A. W., Rao, T. N., Reedijk, J., van Rijn, J. & Verschoor, G. C. (1984). J. Chem. Soc. Dalton Trans. pp. 1349-1356.  [CrossRef]
Agilent (2010). CrysAlis PRO. Agilent Technologies, Yarnton, England.
Dolega, A. (2010). Coord. Chem. Rev. 254, 916-937.
Dolega, A., Baranowska, K., Gudat, D., Herman, A., Stangret, J., Konitz, A., Smiechowski, M. & Godlewska, S. J. (2009). Eur. J. Inorg. Chem. pp. 3644-3660.
Dolega, A., Baranowska, K. & Jarzabek, Z. (2008). Acta Cryst. E64, m1515.  [CrossRef] [details]
Dolega, A., Chojnacki, J., Konitz, A., Komuda, W. & Wojnowski, W. (2006). Acta Cryst. E62, m636-m639.  [CSD] [CrossRef] [details]
Dolega, A., Ciborska, A., Chojnacki, J., Walewski, M. & Wojnowski, W. (2005). Thermochim. Acta, 429, 103-109.  [ISI] [CSD] [CrossRef] [ChemPort]
Farrugia, L. J. (2012). J. Appl. Cryst. 45, 849-854.  [ISI] [CrossRef] [ChemPort] [details]
Palatinus, L. & Chapuis, G. (2007). J. Appl. Cryst. 40, 786-790.  [ISI] [CrossRef] [ChemPort] [details]
Pladzyk, A., Baranowska, K., Gudat, D., Godlewska, S., Wieczerzak, M., Chojnacki, J., Bulman, M., Januszewicz, K. & Dolega, A. (2011). Polyhedron, 30, 2400-2405.  [ISI] [CSD] [CrossRef]
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [details]


Acta Cryst (2012). E68, m1515  [ doi:10.1107/S1600536812047186 ]

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