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Volume 69 
Part 4 
Page m195  
April 2013  

Received 4 March 2013
Accepted 5 March 2013
Online 9 March 2013

Key indicators
Single-crystal X-ray study
T = 293 K
Mean [sigma](C-C) = 0.005 Å
R = 0.029
wR = 0.072
Data-to-parameter ratio = 16.4
Details
Open access

catena-Poly[[bis(2-chloropyrazine-[kappa]N4)cadmium]-di-[mu]-thiocyanato-[kappa]2N:S;[kappa]2S:N]

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

Reaction of cadmium thiocyanate with 2-chloropyrazine leads to the polymeric title compound, [Cd(NCS)2(C4H3ClN2)2]n. The CdII cation, which is located on a center of inversion, is coordinated by two N-bonded and two S-bonded thiocyanate anions and by two N-bonded 2-chloropyrazine ligands within a slightly distorted octahedron. The CdII cations are linked into chains along the a axis by bridging thiocyanate anions.

Related literature

For the background to this work and the synthesis of bridging thiocyanato coordination polymers, see: Wöhlert et al. (2012[Wöhlert, S., Boeckmann, J., Jess, I. & Näther, C. (2012). CrystEngComm, 14, 5412-5420.], 2013[Wöhlert, S., Jess, I. & Näther, C. (2013). Z. Anorg. Allg. Chem. 639, 385-391.]).

[Scheme 1]

Experimental

Crystal data
  • [Cd(NCS)2(C4H3ClN2)2]

  • Mr = 457.63

  • Triclinic, [P \overline 1]

  • a = 5.7151 (6) Å

  • b = 6.7625 (8) Å

  • c = 11.2915 (13) Å

  • [alpha] = 76.895 (9)°

  • [beta] = 82.639 (9)°

  • [gamma] = 73.068 (8)°

  • V = 405.70 (8) Å3

  • Z = 1

  • Mo K[alpha] radiation

  • [mu] = 1.93 mm-1

  • T = 293 K

  • 0.17 × 0.15 × 0.10 mm

Data collection
  • Stoe IPDS-2 diffractometer

  • Absorption correction: numerical (X-SHAPE and X-RED32; Stoe & Cie, 2008[Stoe & Cie (2008). X-AREA, X-RED32 and X-SHAPE. Stoe & Cie, Darmstadt, Germany.]) Tmin = 0.551, Tmax = 0.719

  • 5777 measured reflections

  • 1592 independent reflections

  • 1492 reflections with I > 2[sigma](I)

  • Rint = 0.068

Refinement
  • R[F2 > 2[sigma](F2)] = 0.029

  • wR(F2) = 0.072

  • S = 1.02

  • 1592 reflections

  • 97 parameters

  • H-atom parameters constrained

  • [Delta][rho]max = 0.56 e Å-3

  • [Delta][rho]min = -0.49 e Å-3

Table 1
Selected bond lengths (Å)

Cd1-N1 2.287 (3)
Cd1-N12 2.417 (2)
Cd1-S1i 2.7071 (9)
Symmetry code: (i) x-1, y, z.

Data collection: X-AREA (Stoe & Cie, 2008[Stoe & Cie (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: XCIF in 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: BT6896 ).


Acknowledgements

We gratefully acknowledge financial support by the DFG (project No. NA 720/3-1) and the State of Schleswig-Holstein. We thank Professor Dr Wolfgang Bensch for access to his experimental facility.

References

Brandenburg, K. (2011). DIAMOND. Crystal Impact GbR, Bonn, Germany.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [details]
Stoe & Cie (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., Jess, I. & Näther, C. (2012). CrystEngComm, 14, 5412-5420.
Wöhlert, S., Jess, I. & Näther, C. (2013). Z. Anorg. Allg. Chem. 639, 385-391.


Acta Cryst (2013). E69, m195  [ doi:10.1107/S1600536813006338 ]

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