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Crystal structure, spectroscopic characterization and Hirshfeld surface analysis of trans-di-aqua-[2,5-bis-(pyridin-4-yl)-1,3,4-oxa-diazole]di-thio-cyanato-nickel(II).

ABSTRACT: The reaction of 2,5-bis-(pyridin-4-yl)-1,3,4-oxa-diazole (4-pox) and thio-cyanate ions, used as co-ligand with nickel salt NiCl₂·6H₂O, produced the title complex, [Ni(NCS)₂(C₁₂H₈N₄O)₂(H₂O)₂]. The Ni^II atom is located on an inversion centre and is octa-hedrally coordinated by four N atoms from two ligands and two pseudohalide ions, forming the equatorial plane. The axial positions are occupied by two O atoms of coordinated water mol-ecules. In the crystal, the mol-ecules are linked into a three-dimensional network through strong O-H?N hydrogen bonds. Hirshfeld surface analysis was used to investigate the inter-molecular inter-actions in the crystal packing.

SUBMITTER: Rhoufal F

PROVIDER: S-EPMC6659318 | biostudies-literature | 2019 Jul

REPOSITORIES: biostudies-literature

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Crystal structure, spectroscopic characterization and Hirshfeld surface analysis of trans-di-aqua-[2,5-bis-(pyridin-4-yl)-1,3,4-oxa-diazole]di-thio-cyanato-nickel(II).

Rhoufal Ferdaousse F Bentiss Fouad F Guesmi Salaheddine S Ketatni El Mostafa EM Saadi Mohamed M El Ammari Lahcen L

Acta crystallographica. Section E, Crystallographic communications 20190621 Pt 7

The reaction of 2,5-bis-(pyridin-4-yl)-1,3,4-oxa-diazole (4-pox) and thio-cyanate ions, used as co-ligand with nickel salt NiCl2·6H2O, produced the title complex, [Ni(NCS)2(C12H8N4O)2(H2O)2]. The NiII atom is located on an inversion centre and is octa-hedrally coordinated by four N atoms from two ligands and two pseudohalide ions, forming the equatorial plane. The axial positions are occ ...[more]

PMID: 31392022

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