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Crystal structure and Hirshfeld surface analysis of hexa-kis-(?-benzoato-?2O:O')bis-(pyridine-3-carbo-nitrile-?N1)trizinc(II).

ABSTRACT: The asymmetric unit of the title complex, [Zn3(C7H5O2)6(C6H4N2)2], contains one half of the complex mol-ecule, i.e. one and a half ZnII cations, three benzoate (Bnz) and one pyridine-3-carbo-nitrile (Cpy) mol-ecule; the Bnz anions act as bidentate ligands through the carboxyl-ate O atoms, while the Cpy ligand acts as a monodentate N(pyridine)-bonding ligand. The complete centrosymmetric trinuclear complex thus comprises a linear array of three ZnII cations. The central ZnII cation shows an octa-hedral coordination and is bridged to each of the terminal ZnII cations by three Bnz anions. By additional coordination of the CPy ligand, the terminal ZnII cations adopt a trigonal-pyramidal coordination environment. In the crystal, the Bnz anions link to the Cpy N atoms via weak C-H?N hydrogen bonds, forming a two-dimensional network. C-H?? and ?-? inter-actions [between the benzene and pyridine rings of adjacent mol-ecules with an inter-centroid distance of 3.850?(4)?Å] help to consolidate a three-dimensional architecture. The Hirshfeld surface analysis confirms the role of H-atom contacts in establishing the packing.

SUBMITTER: Hokelek T

PROVIDER: S-EPMC5730262 | biostudies-other | 2017 Dec

REPOSITORIES: biostudies-other

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Crystal structure and Hirshfeld surface analysis of hexa-kis-(μ-benzoato-κ2O:O')bis-(pyridine-3-carbo-nitrile-κN1)trizinc(II).

Hökelek Tuncer T Özbek Elif E Sertçelik Mustafa M Şahin Yenice Çiğdem Ç Necefoğlu Hacali H

Acta crystallographica. Section E, Crystallographic communications 20171128 Pt 12

The asymmetric unit of the title complex, [Zn3(C7H5O2)6(C6H4N2)2], contains one half of the complex mol-ecule, i.e. one and a half ZnII cations, three benzoate (Bnz) and one pyridine-3-carbo-nitrile (Cpy) mol-ecule; the Bnz anions act as bidentate ligands through the carboxyl-ate O atoms, while the Cpy ligand acts as a monodentate N(pyridine)-bonding ligand. The complete centrosym ...[more]

PMID: 29250425

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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

Crystal structure and Hirshfeld surface analysis of hexa-kis-(?-benzoato-?2O:O')bis-(pyridine-3-carbo-nitrile-?N1)trizinc(II).

Publications

Crystal structure and Hirshfeld surface analysis of hexa-kis-(μ-benzoato-κ<sup>2</sup><i>O</i>:<i>O</i>')bis-(pyridine-3-carbo-nitrile-κ<i>N</i><sup>1</sup>)trizinc(II).

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