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Volume 69 
Part 5 
Page m280  
May 2013  

Received 9 April 2013
Accepted 16 April 2013
Online 20 April 2013

Key indicators
Single-crystal X-ray study
T = 120 K
Mean [sigma](C-C) = 0.002 Å
R = 0.031
wR = 0.076
Data-to-parameter ratio = 17.5
Details
Open access

Pyridinium bis(pyridine-[kappa]N)tetrakis(thiocyanato-[kappa]N)ferrate(III)-pyrazine-2-carbonitrile-pyridine (1/4/1)

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

In the title compound, (C5H6N)[Fe(NCS)4(C5H5N)2]·4C5H3N3·C5H5N, the FeIII ion is located on an inversion centre and is six-coordinated by four N atoms of the thiocyanate ligands and two pyridine N atoms in a trans arrangement, forming a slightly distorted octahedral geometry. A half-occupied H atom attached to a pyridinium cation forms an N-H...N hydrogen bond with a centrosymmetrically-related pyridine unit. Four pyrazine-2-carbonitrile molecules crystallize per complex anion. In the crystal, [pi]-[pi] stacking interactions are present [centroid-centroid distances = 3.6220 (9), 3.6930 (9), 3.5532 (9), 3.5803 (9) and 3.5458 (8) Å].

Related literature

For the use of 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.]); 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.]); Niel et al. (2001[Niel, V., Martinez-Agudo, J. M., Muñoz, M. C., Gaspar, A. B. & Real, J. A. (2001). Inorg. Chem. 40, 3838-3839.]). For related structures, see: 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.]); Petrusenko et al. (1997[Petrusenko, S. R., Kokozay, V. N. & Fritsky, I. O. (1997). Polyhedron, 16, 267-274.]); Real et al. (1991[Real, J. A., Munno, G., Muñoz, M. C. & Julve, M. (1991). Inorg. Chem. 30, 2701-2704.]).

[Scheme 1]

Experimental

Crystal data
  • (C5H6N)[Fe(NCS)4(C5H5N)2]·4C5H3N3·C5H5N

  • Mr = 1025.99

  • Triclinic, [P \overline 1]

  • a = 8.1766 (2) Å

  • b = 11.9362 (3) Å

  • c = 12.7519 (3) Å

  • [alpha] = 102.982 (1)°

  • [beta] = 97.799 (1)°

  • [gamma] = 97.684 (1)°

  • V = 1184.02 (5) Å3

  • Z = 1

  • Mo K[alpha] radiation

  • [mu] = 0.55 mm-1

  • T = 120 K

  • 0.38 × 0.19 × 0.17 mm

Data collection
  • Bruker Kappa APEXII DUO CCD diffractometer

  • Absorption correction: multi-scan (SADABS; Sheldrick, 1996[Sheldrick, G. M. (1996). SADABS. University of Göttingen, Germany.]) Tmin = 0.818, Tmax = 0.910

  • 18588 measured reflections

  • 5482 independent reflections

  • 4470 reflections with I > 2[sigma](I)

  • Rint = 0.024

Refinement
  • R[F2 > 2[sigma](F2)] = 0.031

  • wR(F2) = 0.076

  • S = 1.01

  • 5482 reflections

  • 313 parameters

  • H-atom parameters constrained

  • [Delta][rho]max = 0.33 e Å-3

  • [Delta][rho]min = -0.37 e Å-3

Table 1
Hydrogen-bond geometry (Å, °)

D-H...A D-H H...A D...A D-H...A
N4-H4N...N4i 0.88 1.80 2.677 (3) 179
Symmetry code: (i) -x+2, -y+1, -z.

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: 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: 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: HY2622 ).


References

Brandenburg, K. (1997). DIAMOND. Crystal Impact GbR, Bonn, Germany.
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]
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]
Niel, V., Martinez-Agudo, J. M., Muñoz, M. C., Gaspar, A. B. & Real, J. A. (2001). Inorg. Chem. 40, 3838-3839.  [ISI] [CSD] [CrossRef] [PubMed] [ChemPort]
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]
Real, J. A., Munno, G., Muñoz, M. C. & Julve, M. (1991). Inorg. Chem. 30, 2701-2704.  [CrossRef] [ChemPort] [ISI]
Sheldrick, G. M. (1996). SADABS. University of Göttingen, Germany.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [ChemPort] [details]


Acta Cryst (2013). E69, m280  [ doi:10.1107/S1600536813010362 ]

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