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Volume 68 
Part 11 
Page m1338  
November 2012  

Received 12 September 2012
Accepted 28 September 2012
Online 6 October 2012

Key indicators
Single-crystal X-ray study
T = 293 K
Mean [sigma](C-C) = 0.004 Å
R = 0.026
wR = 0.061
Data-to-parameter ratio = 20.1
Details
Open access

Poly[([mu]-1,3-thiocyanato-[kappa]N,S)(isonicotinato-[kappa]N,O)(ethanol-[kappa]O)cadmium(II)]

aInstitut für Anorganische Chemie, Christian-Albrechts-Universität Kiel, Max-Eyth-Strasse 2, 24118 Kiel, Germany
Correspondence e-mail: cnaether@ac.uni-kiel.de

In the crystal structure of the title compound, [Cd(NCS)(C6H4NO2)(C2H5OH)]n, the Cd2+ cation is coordinated by one N and two O atoms of two symmetry-related isonicotinate anions, one ethanol molecule and two [mu]-1,3-bridging thiocyanate anions in a distorted octahedral N2O3S geometry. The metal cations are [mu]-1,3-bridged via thiocyanate anions into chains that are further connected into layers parallel to the ab plane by bridging isonicotinate anions. The layers are stacked along the c axis. The crystal structure is stabilized by O-H...O hydrogen bonds.

Related literature

For general background information, including details of thermal decomposition reactions and magnetic properties, see: Näther & Greve (2003[Näther, C. & Greve, J. (2003). J. Solid State Chem., 176, 259-265.]); Boeckmann & Näther (2010[Boeckmann, J. & Näther, C. (2010). Dalton Trans. 39, 11019-11026.], 2011[Boeckmann, J. & Näther, C. (2011). Chem. Commun. 47, 7104-7106.]); Wöhlert et al. (2011[Wöhlert, S., Boeckmann, J., Wriedt, M. & Näther, C. (2011). Angew. Chem. Int. Ed. 50, 6920-6923.]). For related structures, see: Yang et al. (2001[Yang, G., Zhu, H. G., Liang, B.-H. & Chen, X. M. (2001). Dalton Trans. pp. 580-585.]). For a description of the Cambridge Structural Database, see: Allen (2002[Allen, F. H. (2002). Acta Cryst. B58, 380-388.]).

[Scheme 1]

Experimental

Crystal data
  • [Cd(NCS)(C6H4NO2)(C2H6O)]

  • Mr = 338.65

  • Monoclinic, P 21 /c

  • a = 5.7778 (2) Å

  • b = 16.1804 (6) Å

  • c = 13.0855 (6) Å

  • [beta] = 94.685 (3)°

  • V = 1219.24 (8) Å3

  • Z = 4

  • Mo K[alpha] radiation

  • [mu] = 1.96 mm-1

  • T = 293 K

  • 0.28 × 0.10 × 0.04 mm

Data collection
  • Stoe IPDS-1 diffractometer

  • Absorption correction: numerical (X-SHAPE and X-RED32; Stoe, 2008[Stoe (2008). X-AREA, X-RED32 and X-SHAPE. Stoe & Cie, Darmstadt, Germany.]) Tmin = 0.803, Tmax = 0.931

  • 17537 measured reflections

  • 2920 independent reflections

  • 2545 reflections with I > 2[sigma](I)

  • Rint = 0.032

Refinement
  • R[F2 > 2[sigma](F2)] = 0.026

  • wR(F2) = 0.061

  • S = 1.06

  • 2920 reflections

  • 145 parameters

  • H-atom parameters constrained

  • [Delta][rho]max = 0.38 e Å-3

  • [Delta][rho]min = -0.44 e Å-3

Table 1
Hydrogen-bond geometry (Å, °)

D-H...A D-H H...A D...A D-H...A
O21-H1O1...O12i 0.82 1.89 2.703 (3) 172
Symmetry code: (i) x-1, y, z.

Data collection: X-AREA (Stoe, 2008[Stoe (2008). X-AREA, X-RED32 and X-SHAPE. 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 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: 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: BT6838 ).


Acknowledgements

The authors gratefully acknowledge financial support from the DFG (project No. NA720/3-1) and the State of Schleswig-Holstein. We thank Professor Dr Wolfgang Bensch for access to his experimental facilities.

References

Allen, F. H. (2002). Acta Cryst. B58, 380-388.  [ISI] [CrossRef] [details]
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.
Näther, C. & Greve, J. (2003). J. Solid State Chem., 176, 259-265.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [details]
Stoe (2008). X-AREA, X-RED32 and X-SHAPE. Stoe & Cie, Darmstadt, Germany.
Westrip, S. P. (2010). J. Appl. Cryst. 43, 920-925.  [ISI] [CrossRef] [ChemPort] [details]
Wöhlert, S., Boeckmann, J., Wriedt, M. & Näther, C. (2011). Angew. Chem. Int. Ed. 50, 6920-6923.
Yang, G., Zhu, H. G., Liang, B.-H. & Chen, X. M. (2001). Dalton Trans. pp. 580-585.  [ChemPort]


Acta Cryst (2012). E68, m1338  [ doi:10.1107/S1600536812040913 ]

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