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Volume 69 
Part 9 
Page m487  
September 2013  

Received 26 July 2013
Accepted 6 August 2013
Online 10 August 2013

Key indicators
Single-crystal X-ray study
T = 293 K
Mean [sigma](C-C) = 0.005 Å
R = 0.051
wR = 0.113
Data-to-parameter ratio = 14.4
Details
Open access

catena-Poly[[bis(thiocyanato-[kappa]N)iron(II)]-bis([mu]-dipyrazin-2-yl disulfide-[kappa]2N4:N4')]

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

In the title compound, [Fe(NCS)2(C8H6N4S2)2]n, the FeII cation is coordinated by two terminal N-bonded thiocyanate anions and four bridging N:N'-bridging dipyrazin-2-yl disulfide ligands in an octahedral geometry. The FeII cations are connected via bridging 4,4'-dipyrazine ligands into chains along the b-axis direction. The asymmetric unit consists of one FeII cation located on position with site symmetry 2/m, one thiocyanate anion located on a mirror plane and one disulfide ligand located on a twofold rotation axis.

Related literature

For general background to this work, see: Wriedt & Näther (2011[Wriedt, M. & Näther, C. (2011). Z. Anorg. Allg. Chem. 637, 666-671.]). 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
  • [Fe(NCS)2(C8H6N4S2)2]

  • Mr = 616.59

  • Orthorhombic, C m c a

  • a = 19.053 (1) Å

  • b = 8.0559 (5) Å

  • c = 16.1952 (9) Å

  • V = 2485.8 (2) Å3

  • Z = 4

  • Mo K[alpha] radiation

  • [mu] = 1.14 mm-1

  • T = 293 K

  • 0.11 × 0.08 × 0.05 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 = 0.782, Tmax = 0.902

  • 7765 measured reflections

  • 1242 independent reflections

  • 1077 reflections with I > 2[sigma](I)

  • Rint = 0.035

Refinement
  • R[F2 > 2[sigma](F2)] = 0.051

  • wR(F2) = 0.113

  • S = 1.15

  • 1242 reflections

  • 86 parameters

  • H-atom parameters constrained

  • [Delta][rho]max = 0.69 e Å-3

  • [Delta][rho]min = -0.34 e Å-3

Table 1
Selected geometric parameters (Å, °)

Fe1-N1 2.061 (4)
Fe1-N10 2.273 (3)
N1i-Fe1-N1 180.00 (18)
N1i-Fe1-N10 89.81 (11)
N1-Fe1-N10 90.19 (11)
N10-Fe1-N10ii 90.62 (13)
N10-Fe1-N10iii 89.38 (13)
Symmetry codes: (i) -x+1, -y, -z+1; (ii) -x+1, y, z; (iii) x, -y, -z+1.

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, 2012[Brandenburg, K. (2012). DIAMOND. Crystal Impact GbR, Bonn, Germany.]); software used to prepare material for publication: XCIF in SHELXTL.


Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: NR2047 ).


Acknowledgements

We gratefully acknowledge financial support by the State of Schleswig-Holstein and the Deutsche Forschungsgemeinschaft (project 720/3-1). We thank Professor Dr Wolfgang Bensch for the opportunity to use his experimental facility.

References

Allen, F. H. (2002). Acta Cryst. B58, 380-388.  [ISI] [CrossRef] [details]
Brandenburg, K. (2012). DIAMOND. Crystal Impact GbR, Bonn, Germany.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [ChemPort] [details]
Stoe & Cie (2008). X-AREA, X-RED32 and X-SHAPE. Stoe & Cie, Darmstadt, Germany.
Wriedt, M. & Näther, C. (2011). Z. Anorg. Allg. Chem. 637, 666-671.  [CSD] [CrossRef] [ChemPort]


Acta Cryst (2013). E69, m487  [ doi:10.1107/S1600536813021958 ]

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