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Volume 69 
Part 7 
Page m398  
July 2013  

Received 5 June 2013
Accepted 7 June 2013
Online 15 June 2013

Key indicators
Single-crystal X-ray study
T = 200 K
Mean [sigma](C-C) = 0.006 Å
R = 0.033
wR = 0.090
Data-to-parameter ratio = 21.7
Details
Open access

Poly[(acetonitrile-[kappa]N)-[mu]3-thiocyanato-[kappa]3N:S:S-[mu]2-thiocyanato-[kappa]2N:S-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(CH3CN)]n, consists of one CdII cation, two thiocyanate anions and one acetonitrile ligand, all in general positions. The CdII cation is coordinated by three N atoms of two thiocyanate anions and one acetonitrile ligand, as well as three S atoms of symmetry-related thiocyanate anions within a slightly distorted octahedral coordination environment. The CdII cations are linked by [mu]-1,3(N,S) and [mu]-1,1,3(S,S,N) thiocyanate anions into layers that are located in the ab plane.

Related literature

For related structures, see: Wöhlert et al. (2011[Wöhlert, S., Jess, I. & Näther, C. (2011). Acta Cryst. E67, m309.]). For background to transition metal thiocyanate coordination polymers and their magnetic properties, see: Boeckmann et al. (2010[Boeckmann, J. & Näther, C. (2010). Dalton Trans. 39, 11019-11026.], 2011[Boeckmann, J. & Näther, C. (2011). Chem. Commun. 47, 7104-7106.]).

[Scheme 1]

Experimental

Crystal data
  • [Cd(NCS)2(C2H3N)]

  • Mr = 269.61

  • Orthorhombic, P b c a

  • a = 13.0939 (7) Å

  • b = 8.9752 (5) Å

  • c = 14.2986 (11) Å

  • V = 1680.38 (18) Å3

  • Z = 8

  • Mo K[alpha] radiation

  • [mu] = 3.02 mm-1

  • T = 200 K

  • 0.10 × 0.09 × 0.05 mm

Data collection
  • STOE IPDS-1 diffractometer

  • Absorption correction: numerical (X-SHAPE and X-RED32; Stoe & Cie, 2008[Stoe & Cie (2008). X-SHAPE, X-AREA and X-RED32. Stoe & Cie, Darmstadt, Germany.]) Tmin = 0.447, Tmax = 0.799

  • 22741 measured reflections

  • 2022 independent reflections

  • 1943 reflections with I > 2[sigma](I)

  • Rint = 0.043

Refinement
  • R[F2 > 2[sigma](F2)] = 0.033

  • wR(F2) = 0.090

  • S = 1.17

  • 2022 reflections

  • 93 parameters

  • H-atom parameters constrained

  • [Delta][rho]max = 1.09 e Å-3

  • [Delta][rho]min = -0.89 e Å-3

Table 1
Selected bond lengths (Å)

Cd1-N2 2.254 (3)
Cd1-N1 2.287 (4)
Cd1-N11 2.340 (3)
Cd1-S2i 2.6253 (9)
Cd1-S1ii 2.7522 (8)
Cd1-S1iii 2.8780 (8)
Symmetry codes: (i) -x+1, -y+2, -z+1; (ii) [x-{\script{1\over 2}}, -y+{\script{3\over 2}}, -z+1]; (iii) [-x+{\script{3\over 2}}, y-{\script{1\over 2}}, z].

Data collection: X-AREA (Stoe & Cie, 2008[Stoe & Cie (2008). X-SHAPE, X-AREA and X-RED32. Stoe & Cie, Darmstadt, Germany.]); cell refinement: X-AREA; data reduction: X-AREA; program(s) used to solve structure: SHELXS92 (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); program(s) used to refine structure: SHELXL92 (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); molecular graphics: XP in SHELXTL (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: SHELXTL and 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: ZL2553 ).


Acknowledgements

We gratefully acknowledge financial support by the DFG (project No. NA 720/5-1) and the State of Schleswig-Holstein. We thank Professor Dr Wolfgang Bensch for the opportunity to use his experimental facility.

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.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [ChemPort] [IUCr Journals]
Stoe & Cie (2008). X-SHAPE, X-AREA and X-RED32. Stoe & Cie, Darmstadt, Germany.
Westrip, S. P. (2010). J. Appl. Cryst. 43, 920-925.  [Web of Science] [CrossRef] [ChemPort] [IUCr Journals]
Wöhlert, S., Jess, I. & Näther, C. (2011). Acta Cryst. E67, m309.  [CSD] [CrossRef] [IUCr Journals]


Acta Cryst (2013). E69, m398  [ doi:10.1107/S1600536813015870 ]

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