Bis­(3-tert-butyl­pyridine-κN)bis­(4-tert-butyl­pyridine-κN)bis(thio­cyanato-κN)cadmium

Reinert, T.; Jess, I.; Näther, C.

doi:10.1107/S1600536812040081

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 (C-C) = 0.006 Å
Disorder in main residue
R = 0.051
wR = 0.127
Data-to-parameter ratio = 20.8
Details

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

Thorben Reinert,^a ^* Inke Jess ^a and Christian Näther ^a

^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 Cd^II 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 Cd^II 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, 2011). For related structures, see: Nassimbeni et al. (1990) (4-tert-butylpyridine only).

Experimental

Crystal data

[Cd(NCS)₂(C₉H₁₃N)₄]
M_r = 769.38
Triclinic, $[P \overline 1]$
a = 9.5136 (7) Å
b = 10.7582 (7) Å
c = 11.6674 (10) Å
= 67.142 (8)°
= 68.242 (9)°
= 76.472 (8)°
V = 1016.32 (13) Å³
Z = 1
Mo K radiation
= 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(I)
R_int = 0.077

Refinement

R[F² > 2(F²)] = 0.051
wR(F²) = 0.127
S = 1.02
4709 reflections
226 parameters
3 restraints
H-atom parameters constrained
_max = 1.69 e Å^-3
_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); cell refinement: X-AREA; data reduction: X-AREA; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: XP (Sheldrick, 2008) and DIAMOND (Brandenburg, 2011); 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: 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.
Boeckmann, J. & Näther, C. (2011). Chem. Commun. 47, 7104-7106.
Brandenburg, K. (2011). DIAMOND. Crystal Impact GbR, Bonn, Germany.
Nassimbeni, L. R., Niven, M. L. & Taylor, M. W. (1990). Acta Cryst. B46, 354-361.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
Stoe & Cie (2008). X-AREA. Stoe & Cie, Darmstadt, Germany.
Westrip, S. P. (2010). J. Appl. Cryst. 43, 920-925.

metal-organic compounds