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Volume 69 
Part 1 
Page m33  
January 2013  

Received 13 November 2012
Accepted 3 December 2012
Online 8 December 2012

Key indicators
Single-crystal X-ray study
T = 180 K
Mean [sigma](C-C) = 0.005 Å
R = 0.042
wR = 0.104
Data-to-parameter ratio = 17.1
Details
Open access

Tris[4-(dimethylamino)pyridinium] hexakis(thiocyanato-[kappa]N)ferrate(III) 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, (C7H11N2)3[Fe(NCS)6]·H2O, the FeIII cation is coordinated by six terminal N-bonded thiocyanate anions into a discrete threefold negatively charged complex. Charge balance is achieved by three protonated 4-(dimethylamino)pyridine cations. The asymmetric unit consists of one FeIII cation, six thiocyanate anions, three 4-(dimethylamino)pyridinium cations and one water molecule, all of them located in general positions.

Related literature

For general background to our work on the synthesis and characterization of coordination compounds based on transition metal thiocyanates and neutral N-donor co-ligands such as pyridine, see: Boeckmann & Näther (2011[Boeckmann, J. & Näther, C. (2011). Dalton Trans. 39, 11019-11026.], 2012[Boeckmann, J. & Näther, C. (2012). Polyhedron, 31 587-595.]).

[Scheme 1]

Experimental

Crystal data
  • (C7H11N2)3[Fe(NCS)6]·H2O

  • Mr = 791.88

  • Triclinic, [P \overline 1]

  • a = 11.5780 (7) Å

  • b = 11.7620 (7) Å

  • c = 16.5450 (11) Å

  • [alpha] = 81.260 (7)°

  • [beta] = 71.550 (7)°

  • [gamma] = 62.950 (6)°

  • V = 1903.4 (2) Å3

  • Z = 2

  • Mo K[alpha] radiation

  • [mu] = 0.77 mm-1

  • T = 180 K

  • 0.13 × 0.08 × 0.06 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 = 0.808, Tmax = 0.947

  • 13617 measured reflections

  • 7356 independent reflections

  • 4936 reflections with I > 2[sigma](I)

  • Rint = 0.075

Refinement
  • R[F2 > 2[sigma](F2)] = 0.042

  • wR(F2) = 0.104

  • S = 0.95

  • 7356 reflections

  • 431 parameters

  • H-atom parameters constrained

  • [Delta][rho]max = 0.34 e Å-3

  • [Delta][rho]min = -0.50 e Å-3

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: HP2051 ).


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 access to his experimental facility.

References

Boeckmann, J. & Näther, C. (2011). Dalton Trans. 39, 11019-11026.  [CSD] [CrossRef]
Boeckmann, J. & Näther, C. (2012). Polyhedron, 31 587-595.  [ISI] [CSD] [CrossRef] [ChemPort]
Brandenburg, K. (2012). 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.


Acta Cryst (2013). E69, m33  [ doi:10.1107/S1600536812049574 ]

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