Poly[(μ-1,3-thio­cyanato-κN,S)(iso­nicotin­ato-κN,O)(ethanol-κO)cadmium(II)]

Neumann, T.; Werner, J.; Jess, I.; Näther, C.

doi:10.1107/S1600536812040913

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 (C-C) = 0.004 Å
R = 0.026
wR = 0.061
Data-to-parameter ratio = 20.1
Details

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

Tristan Neumann,^a Julia Werner,^a Inke Jess ^a and Christian Näther ^a ^*

^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-HO hydrogen bonds.

Related literature

For general background information, including details of thermal decomposition reactions and magnetic properties, see: Näther & Greve (2003); Boeckmann & Näther (2010, 2011); Wöhlert et al. (2011). For related structures, see: Yang et al. (2001). For a description of the Cambridge Structural Database, see: Allen (2002).

Experimental

Crystal data

[Cd(NCS)(C₆H₄NO₂)(C₂H₆O)]
M_r = 338.65
Monoclinic, P 2₁ /c
a = 5.7778 (2) Å
b = 16.1804 (6) Å
c = 13.0855 (6) Å
= 94.685 (3)°
V = 1219.24 (8) Å³
Z = 4
Mo K radiation
= 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) T_min = 0.803, T_max = 0.931
17537 measured reflections
2920 independent reflections
2545 reflections with I > 2(I)
R_int = 0.032

Refinement

R[F² > 2(F²)] = 0.026
wR(F²) = 0.061
S = 1.06
2920 reflections
145 parameters
H-atom parameters constrained
_max = 0.38 e Å^-3
_min = -0.44 e Å^-3

Table 1
Hydrogen-bond geometry (Å, °)

D-HA	D-H	HA	DA	D-HA
O21-H1O1O12ⁱ	0.82	1.89	2.703 (3)	172
Symmetry code: (i) x-1, y, z.

Data collection: X-AREA (Stoe, 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 in SHELXTL (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: 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.
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.
Näther, C. & Greve, J. (2003). J. Solid State Chem., 176, 259-265.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
Stoe (2008). X-AREA, X-RED32 and X-SHAPE. Stoe & Cie, Darmstadt, Germany.
Westrip, S. P. (2010). J. Appl. Cryst. 43, 920-925.
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.

metal-organic compounds