Dataset Information

Pyridinium bis-(pyridine-?N)tetra-kis-(thio-cyanato-?N)ferrate(III)-pyrazine-2-carbo-nitrile-pyridine (1/4/1).

ABSTRACT: In the title compound, (C5H6N)[Fe(NCS)4(C5H5N)2]·4C5H3N3·C5H5N, the Fe(III) ion is located on an inversion centre and is six-coordinated by four N atoms of the thio-cyanate ligands and two pyridine N atoms in a trans arrangement, forming a slightly distorted octa-hedral 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-carbo-nitrile mol-ecules crystallize per complex anion. In the crystal, ?-? stacking inter-actions are present [centroid-centroid distances = 3.6220?(9), 3.6930?(9), 3.5532?(9), 3.5803?(9) and 3.5458?(8)?Å].

SUBMITTER: Shylin SI

PROVIDER: S-EPMC3647816 | biostudies-other | 2013 May

REPOSITORIES: biostudies-other

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Publications

Pyridinium bis-(pyridine-κN)tetra-kis-(thio-cyanato-κN)ferrate(III)-pyrazine-2-carbo-nitrile-pyridine (1/4/1).

Shylin Sergii I SI Gural'skiy Il'ya A IA Haukka Matti M Golenya Irina A IA

Acta crystallographica. Section E, Structure reports online 20130420 Pt 5

In the title compound, (C5H6N)[Fe(NCS)4(C5H5N)2]·4C5H3N3·C5H5N, the Fe(III) ion is located on an inversion centre and is six-coordinated by four N atoms of the thio-cyanate ligands and two pyridine N atoms in a trans arrangement, forming a slightly distorted octa-hedral 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-carbo-nitrile mol-ecules crystallize per complex anion. In the crysta ...[more]

PMID: 23723782

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Project description:Reaction of FeCl2·4H2O with KSCN and 3-cyano-pyridine (pyridine-3-carbo-nitrile) in ethanol accidentally leads to the formation of single crystals of Fe(NCS)(Cl)(3-cyano-pyridine)4 or [FeCl(NCS)(C6H4N2)4]. The asymmetric unit of this compound consists of one FeII cation, one chloride and one thio-cyanate anion that are located on a fourfold rotation axis as well as of one 3-cyano-pyridine coligand in a general position. The FeII cations are sixfold coordinated by one chloride anion and one terminally N-bonding thio-cyanate anion in trans-positions and four 3-cyano-pyridine coligands that coordinate via the pyridine N atom to the FeII cations. The complexes are arranged in columns with the chloride anions, with the thio-cyanate anions always oriented in the same direction, which shows the non-centrosymmetry of this structure. No pronounced inter-molecular inter-actions are observed between the complexes. Initially, FeCl2 and KSCN were reacted in a 1:2 ratio, which lead to a sample that contains the title compound as the major phase together with a small amount of an unknown crystalline phase, as proven by powder X-ray diffraction (PXRD). If FeCl2 and KSCN is reacted in a 1:1 ratio, the title compound is obtained as a nearly pure phase. IR investigations reveal that the CN stretching vibration for the thio-cyanate anion is observed at 2074 cm-1, and that of the cyano group at 2238 cm-1, which also proves that the anionic ligands are only terminally bonded and that the cyano group is not involved in the metal coordination. Measurements with thermogravimetry and differential thermoanalysis reveal that the title compound decomposes at 169°C when heated at a rate of 4°C min-1 and that the 3-cyano-pyridine ligands are emitted in two separate poorly resolved steps. After the first step, an inter-mediate compound with the composition Fe(NCS)(Cl)(3-cyano-pyridine)2 of unknown structure is formed, for which the CN stretching vibration of the thio-cyanate anion is observed at 2025 cm-1, whereas the CN stretching vibration of the cyano group remain constant. This strongly indicates that the FeII cations are linked by μ-1,3-bridg-ing thio-cyanate anions into chains or layers.

Dataset Information

Pyridinium bis-(pyridine-?N)tetra-kis-(thio-cyanato-?N)ferrate(III)-pyrazine-2-carbo-nitrile-pyridine (1/4/1).

Publications

Pyridinium bis-(pyridine-κN)tetra-kis-(thio-cyanato-κN)ferrate(III)-pyrazine-2-carbo-nitrile-pyridine (1/4/1).

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