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Volume 68 
Part 11 
Page m1372  
November 2012  

Received 10 September 2012
Accepted 21 September 2012
Online 20 October 2012

Key indicators
Single-crystal X-ray study
T = 200 K
Mean [sigma](C-C) = 0.006 Å
Disorder in main residue
R = 0.051
wR = 0.127
Data-to-parameter ratio = 20.8
Details
Open access

Bis(3-tert-butylpyridine-[kappa]N)bis(4-tert-butylpyridine-[kappa]N)bis(thiocyanato-[kappa]N)cadmium

aInstitut für Anorganische Chemie, Christian-Albrechts-Universität Kiel, Max-Eyth Strasse 2, D-24098 Kiel, Germany
Correspondence e-mail: treinert@ac.uni-kiel.de

The asymmetric unit of the title compound, [Cd(NCS)2(C9H13N)4], consists of one CdII cation located on a centre of inversion, one thiocyanate anion, one 3-tert-butylpyridine ligand and one 4-tert-butylpyridine ligand in general positions. The tert-butyl group of the 4-tert-butylpyridine ligand is disordered over two sets of sites in a 0.25:0.75 ratio and was refined using a split model. The CdII cation is coordinated by six N atoms of four tert-butylpyridine ligands and two N-bonded thiocyanate anions within a slightly distorted octahedral coordination environment.

Related literature

For the synthesis and properties of coordination polymers based on transition metal thiocyanates and N-donor ligands, see: Boeckmann & Näther (2010[Boeckmann, J. & Näther, C. (2010). Dalton Trans. 39, 11019-11026.], 2011[Boeckmann, J. & Näther, C. (2011). Chem. Commun. 47, 7104-7106.]). For related structures, see: Nassimbeni et al. (1990[Nassimbeni, L. R., Niven, M. L. & Taylor, M. W. (1990). Acta Cryst. B46, 354-361.]) (4-tert-butylpyridine only).

[Scheme 1]

Experimental

Crystal data
  • [Cd(NCS)2(C9H13N)4]

  • Mr = 769.38

  • Triclinic, [P \overline 1]

  • a = 9.5136 (7) Å

  • b = 10.7582 (7) Å

  • c = 11.6674 (10) Å

  • [alpha] = 67.142 (8)°

  • [beta] = 68.242 (9)°

  • [gamma] = 76.472 (8)°

  • V = 1016.32 (13) Å3

  • Z = 1

  • Mo K[alpha] radiation

  • [mu] = 0.67 mm-1

  • T = 200 K

  • 0.16 × 0.11 × 0.07 mm

Data collection
  • Stoe IPDS-1 diffractometer

  • 11989 measured reflections

  • 4709 independent reflections

  • 4109 reflections with I > 2[sigma](I)

  • Rint = 0.077

Refinement
  • R[F2 > 2[sigma](F2)] = 0.051

  • wR(F2) = 0.127

  • S = 1.02

  • 4709 reflections

  • 226 parameters

  • 3 restraints

  • H-atom parameters constrained

  • [Delta][rho]max = 1.69 e Å-3

  • [Delta][rho]min = -1.58 e Å-3

Table 1
Selected bond lengths (Å)

Cd1-N1i 2.301 (3)
Cd1-N21i 2.375 (3)
Cd1-N11i 2.403 (3)
Symmetry code: (i) -x+1, -y+1, -z+2.

Data collection: X-AREA (Stoe & Cie, 2008[Stoe & Cie (2008). X-AREA. Stoe & Cie, Darmstadt, Germany. ]); cell refinement: X-AREA; data reduction: X-AREA; 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: XP (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]) and DIAMOND (Brandenburg, 2011[Brandenburg, K. (2011). DIAMOND. Crystal Impact GbR, Bonn, Germany.]); 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: BT6836 ).


Acknowledgements

The authors gratefully acknowledge financial support from the DFG (project No. NA 720/3-1) and the State of Schleswig-Holstein. We thank Professor Dr Wolfgang Bensch for the opportunity to use his experimental facilities.

References

Boeckmann, J. & Näther, C. (2010). Dalton Trans. 39, 11019-11026.  [CSD] [CrossRef] [ChemPort] [PubMed]
Boeckmann, J. & Näther, C. (2011). Chem. Commun. 47, 7104-7106.  [CSD] [CrossRef] [ChemPort]
Brandenburg, K. (2011). DIAMOND. Crystal Impact GbR, Bonn, Germany.
Nassimbeni, L. R., Niven, M. L. & Taylor, M. W. (1990). Acta Cryst. B46, 354-361.  [CrossRef] [ISI] [details]
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [details]
Stoe & Cie (2008). X-AREA. Stoe & Cie, Darmstadt, Germany.
Westrip, S. P. (2010). J. Appl. Cryst. 43, 920-925.  [ISI] [CrossRef] [ChemPort] [details]


Acta Cryst (2012). E68, m1372  [ doi:10.1107/S1600536812040081 ]

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