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Crystal structure of bis{5-(4-chlorophenyl)-3-[6- (1H-pyrazol-1-yl)pyridin-2-yl]-1H-1,2,4-triazol-1- ido}nickel(II) methanol disolvate.

Authors :
Znovjyak, Kateryna
Shova, Sergiu
Panov, Dmitriy M.
Kariaka, Nataliia S.
Fritsky, Igor O.
Malinkin, Sergey O.
Seredyuk, Maksym
Source :
Acta Crystallographica Section E: Crystallographic Communications; Nov2024, Vol. 80 Issue 11, p1235-1239, 11p
Publication Year :
2024

Abstract

The unit cell of the title compound, [Ni(C<subscript>16</subscript>H<subscript>10</subscript>ClN<subscript>6</subscript>)<subscript>2</subscript>]·2CH<subscript>3</subscript>OH, consists of a neutral complex and two methanol mol­ecules. In the complex, the two tridentate 2-(3-(4-chloro­phen­yl)-1H-1,2,4-triazol-5-yl)-6-(1H-pyrazol-1-yl)pyridine ligands coordinate to the central Ni<superscript>II</superscript> ion through the N atoms of the pyrazole, pyridine and triazole groups, forming a pseudo­octa­hedral coordination sphere. Neighbouring tapered mol­ecules are linked through weak C—H(pz)⋯π(ph) inter­actions into monoperiodic chains, which are further linked through weak C—H⋯N/C inter­actions into diperiodic layers. The inter­molecular contacts were qu­anti­fied using Hirshfeld surface analysis and two-dimensional fingerprint plots, revealing the relative contributions of the contacts to the crystal packing to be H⋯H 32.8%, C⋯H/H⋯C 27.5%, N⋯H/H⋯N 15.1%, and Cl⋯H/H⋯Cl 14.0%. The average Ni—N bond distance is 2.095 Å. Energy framework analysis at the HF/3–21 G theory level was performed to qu­antify the inter­action energies in the crystal structure. [ABSTRACT FROM AUTHOR]

Details

Language :
English
ISSN :
20569890
Volume :
80
Issue :
11
Database :
Complementary Index
Journal :
Acta Crystallographica Section E: Crystallographic Communications
Publication Type :
Academic Journal
Accession number :
180907231
Full Text :
https://doi.org/10.1107/S2056989024010338