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.

Autor:	Znovjyak, Kateryna, Shova, Sergiu, Panov, Dmitriy M., Kariaka, Nataliia S., Fritsky, Igor O., Malinkin, Sergey O., Seredyuk, Maksym
Předmět:	CRYSTAL structure CHEMICAL bond lengths UNIT cell SURFACE analysis PYRIDINE
Zdroj:	Acta Crystallographica Section E: Crystallographic Communications; Nov2024, Vol. 80 Issue 11, p1235-1239, 11p
Abstrakt:	The unit cell of the title compound, [Ni(C16H10ClN6)2]·2CH3OH, 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 NiII 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]
Databáze:	Complementary Index
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