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Volume 69 
Part 6 
Pages m320-m321  
June 2013  

Received 2 May 2013
Accepted 6 May 2013
Online 15 May 2013

Key indicators
Single-crystal X-ray study
T = 293 K
Mean [sigma](C-C) = 0.005 Å
R = 0.045
wR = 0.119
Data-to-parameter ratio = 18.8
Details
Open access

catena-Poly[[[diaquabis(selenocyanato-[kappa]N)iron(II)]-[mu]-1,2-bis(pyridin-4-yl)ethane-[kappa]2N:N'] 1,2-bis(pyridin-4-yl)ethane disolvate 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 title compound, {[Fe(NCSe)2(C12H12N2)(H2O)2]·2C12H12N2·2H2O}n, was obtained by the reaction of iron(II) sulfate heptahydrate and potassium selenocyanate with 1,2-bis(pyridin-4-yl)ethane (bpa) in water. The FeII cation is coordinated by two N-bonded selenocyanate anions, two water molecules and two 1,2-bis(pyridin-4-yl)ethane (bpa) ligands in a slightly distorted octahedral geometry. In addition, two non-coordinating bpa molecules and two water molecules are present. The FeII cation is located on a center of inversion while the coordinating bpa ligand is located on a twofold rotation axis. The FeII cations are linked by the bpa ligands into chains along the b-axis direction, which are further connected into layers perpedicular to the c axis by O-H...N and O-H...O hydrogen bonds to the non-coordinating bpa and the water molecules. The crystal studied was twinned by pseudo-merohedry (180° rotation along c*; contribution of the minor twin component 3.7%).

Related literature

For background to this work see: Boeckmann & Näther (2011[Boeckmann, J. & Näther, C. (2011). Chem. Commun. 47, 7104-7106.]); Wöhlert et al. (2012[Wöhlert, S., Ruschewitz, U. & Näther, C. (2012). Cryst. Growth Des. 12, 2715-2718.]); Boeckmann et al. (2012[Boeckmann, J., Wriedt, M. & Näther, C. (2012). Chem. Eur. J. 18, 5284-5289.]).

[Scheme 1]

Experimental

Crystal data
  • [Fe(NCSe)2(C12H12N2)(H2O)2]·2C12H12N2·2H2O

  • Mr = 890.58

  • Monoclinic, P 21 /c

  • a = 8.0790 (6) Å

  • b = 14.1870 (7) Å

  • c = 17.6553 (12) Å

  • [beta] = 102.645 (8)°

  • V = 1974.5 (2) Å3

  • Z = 2

  • Mo K[alpha] radiation

  • [mu] = 2.28 mm-1

  • T = 293 K

  • 0.23 × 0.16 × 0.09 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 = 0.645, Tmax = 0.818

  • 20183 measured reflections

  • 4540 independent reflections

  • 3659 reflections with I > 2[sigma](I)

  • Rint = 0.095

Refinement
  • R[F2 > 2[sigma](F2)] = 0.045

  • wR(F2) = 0.119

  • S = 1.09

  • 4540 reflections

  • 242 parameters

  • H-atom parameters constrained

  • [Delta][rho]max = 0.58 e Å-3

  • [Delta][rho]min = -0.88 e Å-3

Table 1
Selected bond lengths (Å)

Fe1-O1 2.069 (3)
Fe1-N1 2.132 (3)
Fe1-N10 2.347 (3)

Table 2
Hydrogen-bond geometry (Å, °)

D-H...A D-H H...A D...A D-H...A
O1-H1O1...O2 0.82 1.89 2.696 (4) 166
O1-H2O1...O2i 0.82 1.87 2.672 (4) 165
O2-H1O2...N20ii 0.82 1.98 2.688 (4) 144
O2-H2O2...N21iii 0.82 1.92 2.682 (4) 155
Symmetry codes: (i) -x+3, -y, -z+1; (ii) -x+2, -y, -z+1; (iii) -x+2, -y+1, -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, 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: ZL2548 ).


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

Boeckmann, J. & Näther, C. (2011). Chem. Commun. 47, 7104-7106.  [CSD] [CrossRef] [ChemPort]
Boeckmann, J., Wriedt, M. & Näther, C. (2012). Chem. Eur. J. 18, 5284-5289.  [CSD] [CrossRef] [ChemPort] [PubMed]
Brandenburg, K. (2011). 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.
Westrip, S. P. (2010). J. Appl. Cryst. 43, 920-925.  [ISI] [CrossRef] [ChemPort] [details]
Wöhlert, S., Ruschewitz, U. & Näther, C. (2012). Cryst. Growth Des. 12, 2715-2718.


Acta Cryst (2013). E69, m320-m321   [ doi:10.1107/S1600536813012312 ]

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