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Volume 69 
Part 4 
Page m196  
April 2013  

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

Key indicators
Single-crystal X-ray study
T = 200 K
Mean [sigma](C-C) = 0.005 Å
R = 0.038
wR = 0.090
Data-to-parameter ratio = 15.1
Details
Open access

Diaquabis[bis(pyrazin-2-yl) sulfide-[kappa]N4]bis(thiocyanato-[kappa]N)iron(II) monohydrate

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(C8H6N4S)2(H2O)2]·H2O, the FeII cation is coordinated by two N-bonded thiocyanate anions, two N4-bonded bis(pyrazin-2-yl) sulfide ligands and two water molecules in an slightly distorted octahedral geometry. The FeII cation is located on a center of inversion and the lattice water molecule on a twofold rotation axis. The thiocyanate anions, the coordinating water molecules and the sulfide ligands occupy general positions. The complex molecules and lattice water molecules are linked into a three-dimensional network by O-H-N and O-H...O hydrogen bonds.

Related literature

For the background to this work, see: Wöhlert & Näther (2013[Wöhlert, S. & Näther, C. (2013). Eur. J. Inorg. Chem. doi:10.1002/ejic.201201486.]).

[Scheme 1]

Experimental

Crystal data
  • [Fe(NCS)2(C8H6N4S)2(H2O)2]·H2O

  • Mr = 606.51

  • Monoclinic, C 2/c

  • a = 11.5110 (8) Å

  • b = 15.8583 (9) Å

  • c = 14.8025 (12) Å

  • [beta] = 109.770 (8)°

  • V = 2542.9 (3) Å3

  • Z = 4

  • Mo K[alpha] radiation

  • [mu] = 0.96 mm-1

  • T = 200 K

  • 0.25 × 0.15 × 0.09 mm

Data collection
  • Stoe IPDS-1 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 = 0.690, Tmax = 0.859

  • 10774 measured reflections

  • 2496 independent reflections

  • 2012 reflections with I > 2[sigma](I)

  • Rint = 0.044

Refinement
  • R[F2 > 2[sigma](F2)] = 0.038

  • wR(F2) = 0.090

  • S = 1.05

  • 2496 reflections

  • 165 parameters

  • H-atom parameters constrained

  • [Delta][rho]max = 0.52 e Å-3

  • [Delta][rho]min = -0.49 e Å-3

Table 1
Selected bond lengths (Å)

Fe1-O1 2.0965 (17)
Fe1-N1 2.101 (2)
Fe1-N10 2.235 (2)

Table 2
Hydrogen-bond geometry (Å, °)

D-H...A D-H H...A D...A D-H...A
O2-H1O2...N11 0.84 2.00 2.834 (3) 171
O1-H1O1...N20i 0.84 1.94 2.765 (3) 165
O1-H2O1...O2ii 0.84 1.94 2.749 (3) 162
Symmetry codes: (i) x+1, y, z; (ii) [x+{\script{1\over 2}}, y+{\script{1\over 2}}, 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: BT6895 ).


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. & Näther, C. (2013). Eur. J. Inorg. Chem. doi:10.1002/ejic.201201486.


Acta Cryst (2013). E69, m196  [ doi:10.1107/S1600536813006314 ]

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