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Volume 69 
Part 6 
Pages m298-m299  
June 2013  

Received 25 April 2013
Accepted 28 April 2013
Online 4 May 2013

Key indicators
Single-crystal X-ray study
T = 120 K
Mean [sigma](C-C) = 0.004 Å
Disorder in solvent or counterion
R = 0.035
wR = 0.065
Data-to-parameter ratio = 16.9
Details
Open access

Pyridinium bis(pyridine-[kappa]N)tetrakis(thiocyanato-[kappa]N)ferrate(III)

aDepartment of Chemistry, Taras Shevchenko National University of Kyiv, Volodymyrska 64/13, 01601 Kyiv, Ukraine,bDepartment of Chemistry, University of Jyväskylä, PO Box 35, FI-40014 Jyväskyä, Finland, and cKyiv National University of Construction and Architecture, Department of Chemistry, Povitroflotsky Avenue 31, 03680 Kyiv, Ukraine
Correspondence e-mail: shylin@univ.kiev.ua

In the title compound, (C5H6N)[Fe(NCS)4(C5H5N)2], the FeIII ion is coordinated by four thiocyanate N atoms and two pyridine N atoms in a trans arrangement, forming an FeN6 polyhedron with a slightly distorted octahedral geometry. Charge balance is achieved by one pyridinium cation bound to the complex anion via N-H...S hydrogen bonding. The asymmetric unit consists of one FeIII cation, four thiocyanate anions, two coordinated pyridine molecules and one pyridinium cation. The structure exhibits [pi]-[pi] interactions between pyridine rings [centroid-centroid distances = 3.7267 (2), 3.7811 (2) and 3.8924 (2) Å]. The N atom and a neighboring C atom of the pyridinium cation are statistically disordered with an occupancy ratio of 0.58 (2):0.42 (2).

Related literature

For the use of materials with molecular assemblies comprising cationic and anionic modules, see: Fritsky et al. (1998[Fritsky, I. O., Kozlowski, H., Sadler, P. J., Yefetova, O. P., Swiatek-Kozlowska, J., Kalibabchuk, V. A. & Glowiak, T. (1998). J. Chem. Soc. Dalton Trans. pp. 3269-3274.], 2004[Fritsky, I. O., Swiatek-Kozlowska, J., Dobosz, A., Sliva, T. Y. & Dudarenko, N. M. (2004). Inorg. Chim. Acta, 357, 3746-3752.]); Strotmeyer et al. (2003[Strotmeyer, K. P., Fritsky, I. O., Ott, R., Pritzkow, H. & Krämer, R. (2003). Supramol. Chem. 15, 529-547.]); Kanderal et al. (2005[Kanderal, O. M., Kozlowski, H., Dobosz, A., Swiatek-Kozlowska, J., Meyer, F. & Fritsky, I. O. (2005). Dalton Trans. pp. 1428-1437.]). For FeII-thiocyanate complexes with aromatic N-donor ligands indicating spin crossover, see: Gamez et al. (2009[Gamez, P., Costa, J. S., Quesada, M. & Aromí, G. (2009). Dalton Trans. pp. 7845-7853.]). For related structures, see: Petrusenko et al. (1997[Petrusenko, S. R., Kokozay, V. N. & Fritsky, I. O. (1997). Polyhedron, 16, 267-274.]); Moroz et al. (2010[Moroz, Y. S., Szyrweil, L., Demeshko, S., Kozlowski, H., Meyer, F. & Fritsky, I. O. (2010). Inorg. Chem. 49, 4750-4752.]); Penkova et al. (2010[Penkova, L., Demeshko, S., Pavlenko, V. A., Dechert, S., Meyer, F. & Fritsky, I. O. (2010). Inorg. Chim. Acta, 363, 3036-3040.]); Shylin et al. (2013[Shylin, S. I., Gural'skiy, I. A., Haukka, M. & Golenya, I. A. (2013). Acta Cryst. E69, m280.]).

[Scheme 1]

Experimental

Crystal data
  • (C5H6N)[Fe(NCS)4(C5H5N)2]

  • Mr = 526.48

  • Monoclinic, P 21 /n

  • a = 10.7650 (7) Å

  • b = 14.0424 (8) Å

  • c = 15.7266 (9) Å

  • [beta] = 103.244 (3)°

  • V = 2314.1 (2) Å3

  • Z = 4

  • Mo K[alpha] radiation

  • [mu] = 1.03 mm-1

  • T = 120 K

  • 0.21 × 0.14 × 0.07 mm

Data collection
  • Bruker Kappa APEXII DUO CCD diffractometer

  • Absorption correction: multi-scan (SADABS; Bruker, 2001[Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.]) Tmin = 0.814, Tmax = 0.929

  • 17377 measured reflections

  • 4739 independent reflections

  • 3027 reflections with I > 2[sigma](I)

  • Rint = 0.065

Refinement
  • R[F2 > 2[sigma](F2)] = 0.035

  • wR(F2) = 0.065

  • S = 0.92

  • 4739 reflections

  • 281 parameters

  • H-atom parameters constrained

  • [Delta][rho]max = 0.33 e Å-3

  • [Delta][rho]min = -0.36 e Å-3

Table 1
Selected bond lengths (Å)

Fe1-N1 2.1591 (18)
Fe1-N2 2.1727 (19)
Fe1-N3 2.012 (2)
Fe1-N4 2.026 (2)
Fe1-N5 2.049 (2)
Fe1-N6 2.034 (2)

Table 2
Hydrogen-bond geometry (Å, °)

D-H...A D-H H...A D...A D-H...A
N7-H7A...S3i 0.88 2.82 3.532 (2) 139
N7-H7A...S2 0.88 2.86 3.462 (2) 127
N7A-H7AA...S4ii 0.88 2.81 3.558 (2) 144
N7A-H7AA...S2 0.88 2.94 3.504 (2) 124
Symmetry codes: (i) [-x+{\script{1\over 2}}, y-{\script{1\over 2}}, -z+{\script{1\over 2}}]; (ii) -x, -y+1, -z+1.

Data collection: APEX2 (Bruker, 2007[Bruker (2007). APEX2 and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.]); cell refinement: SAINT (Bruker, 2007[Bruker (2007). APEX2 and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.]); data reduction: SAINT; program(s) used to solve structure: SUPERFLIP (Palatinus & Chapuis, 2007[Palatinus, L. & Chapuis, G. (2007). J. Appl. Cryst. 40, 786-790.]); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); molecular graphics: DIAMOND (Brandenburg, 1997[Brandenburg, K. (1997). DIAMOND. Crystal Impact GbR, Bonn, Germany.]); software used to prepare material for publication: SHELXL97.


Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: XU5698 ).


References

Brandenburg, K. (1997). DIAMOND. Crystal Impact GbR, Bonn, Germany.
Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.
Bruker (2007). APEX2 and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.
Fritsky, I. O., Kozlowski, H., Sadler, P. J., Yefetova, O. P., Swiatek-Kozlowska, J., Kalibabchuk, V. A. & Glowiak, T. (1998). J. Chem. Soc. Dalton Trans. pp. 3269-3274.  [CSD] [CrossRef]
Fritsky, I. O., Swiatek-Kozlowska, J., Dobosz, A., Sliva, T. Y. & Dudarenko, N. M. (2004). Inorg. Chim. Acta, 357, 3746-3752.  [ISI] [CSD] [CrossRef] [ChemPort]
Gamez, P., Costa, J. S., Quesada, M. & Aromí, G. (2009). Dalton Trans. pp. 7845-7853.  [CrossRef]
Kanderal, O. M., Kozlowski, H., Dobosz, A., Swiatek-Kozlowska, J., Meyer, F. & Fritsky, I. O. (2005). Dalton Trans. pp. 1428-1437.  [CrossRef] [PubMed]
Moroz, Y. S., Szyrweil, L., Demeshko, S., Kozlowski, H., Meyer, F. & Fritsky, I. O. (2010). Inorg. Chem. 49, 4750-4752.  [ISI] [CSD] [CrossRef] [ChemPort] [PubMed]
Palatinus, L. & Chapuis, G. (2007). J. Appl. Cryst. 40, 786-790.  [ISI] [CrossRef] [ChemPort] [details]
Penkova, L., Demeshko, S., Pavlenko, V. A., Dechert, S., Meyer, F. & Fritsky, I. O. (2010). Inorg. Chim. Acta, 363, 3036-3040.  [ISI] [CSD] [CrossRef] [ChemPort]
Petrusenko, S. R., Kokozay, V. N. & Fritsky, I. O. (1997). Polyhedron, 16, 267-274.  [CrossRef] [ChemPort] [ISI]
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [ChemPort] [details]
Shylin, S. I., Gural'skiy, I. A., Haukka, M. & Golenya, I. A. (2013). Acta Cryst. E69, m280.  [CrossRef] [details]
Strotmeyer, K. P., Fritsky, I. O., Ott, R., Pritzkow, H. & Krämer, R. (2003). Supramol. Chem. 15, 529-547.  [ISI] [CSD] [CrossRef] [ChemPort]


Acta Cryst (2013). E69, m298-m299   [ doi:10.1107/S1600536813011628 ]

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