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Volume 69 
Part 9 
Page m482  
September 2013  

Received 25 July 2013
Accepted 29 July 2013
Online 10 August 2013

Key indicators
Single-crystal X-ray study
T = 170 K
Mean [sigma](C-C) = 0.010 Å
R = 0.046
wR = 0.108
Data-to-parameter ratio = 10.4
Details
Open access

Poly[[bis[[mu]2-1,2-bis(pyridin-4-yl)ethene-[kappa]2N:N']bis(thiocyanato-[kappa]N)cobalt(II)] 1,2-bis(pyridin-4-yl)ethene monosolvate dihydrate]

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

The asymmetric unit of the title compound, {[Co(NCS)2(C12H10N2)2]·C12H10N2·2H2O}n, consists of two independent CoII cations, four distinct thiocyanate anions, six 1,2-bis(pyridin-4-yl)ethene (4-bpe) molecules and four lattice water molecules. The CoII cations are each coordinated by two N-bonded thiocyanate anions and four 4-bpe ligands within a slightly distorted CoN6 octahedron. The two independent CoII cations are linked by the 4-bpe ligands into two distinct layers, parallel to the ac and bc planes, that interpenetrate. From this arrangement, channels are formed in which non-coordinated 4-bpe and lattice water molecules are hydrogen-bonded into chains that elongate in the c-axis direction.

Related literature

For the background to this work, see: Wöhlert et al. (2011[Wöhlert, S., Boeckmann, J., Wriedt, M. & Näther, C. (2011). Angew. Chem. Int. Ed. 50, 6920-6923.]).

[Scheme 1]

Experimental

Crystal data
  • [Co(NCS)2(C12H10N2)2]·C12H10N2·2H2O

  • Mr = 757.78

  • Orthorhombic, P n n 2

  • a = 22.3698 (11) Å

  • b = 22.4296 (16) Å

  • c = 15.3707 (7) Å

  • V = 7712.2 (8) Å3

  • Z = 8

  • Mo K[alpha] radiation

  • [mu] = 0.60 mm-1

  • T = 170 K

  • 0.09 × 0.05 × 0.03 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 = 0.849, Tmax = 0.971

  • 34972 measured reflections

  • 9556 independent reflections

  • 7608 reflections with I > 2[sigma](I)

  • Rint = 0.054

  • [theta]max = 22.4°

Refinement
  • R[F2 > 2[sigma](F2)] = 0.046

  • wR(F2) = 0.108

  • S = 1.04

  • 9556 reflections

  • 919 parameters

  • 1 restraint

  • H-atom parameters constrained

  • [Delta][rho]max = 0.23 e Å-3

  • [Delta][rho]min = -0.35 e Å-3

  • Absolute structure: Flack (1983[Flack, H. D. (1983). Acta Cryst. A39, 876-881.]), 4369 Friedel pairs

  • Absolute structure parameter: 0.06 (2)

Table 1
Hydrogen-bond geometry (Å, °)

D-H...A D-H H...A D...A D-H...A
O1-H2O1...O3 0.84 2.00 2.825 (8) 169
O2-H2O2...O4 0.84 2.09 2.818 (8) 144
O3-H2O3...N91 0.84 2.15 2.933 (9) 156
O4-H1O4...N110 0.84 2.14 2.885 (9) 148
O1-H1O1...N90i 0.84 2.07 2.877 (10) 160
O2-H1O2...N111ii 0.84 2.03 2.858 (10) 170
O4-H2O4...O2iii 0.84 2.10 2.844 (8) 147
Symmetry codes: (i) -x+2, -y+1, z-1; (ii) x, y, z+1; (iii) -x+1, -y+1, 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: 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.


Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: IS5295 ).


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 access to his experimental facility.

References

Brandenburg, K. (2011). DIAMOND. Crystal Impact GbR, Bonn, Germany.
Flack, H. D. (1983). Acta Cryst. A39, 876-881.  [CrossRef] [details]
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [ChemPort] [details]
Stoe (2008). X-AREA, X-RED32 and X-SHAPE. Stoe & Cie, Darmstadt, Germany.
Wöhlert, S., Boeckmann, J., Wriedt, M. & Näther, C. (2011). Angew. Chem. Int. Ed. 50, 6920-6923.


Acta Cryst (2013). E69, m482  [ doi:10.1107/S1600536813021107 ]

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