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

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作者:Znovjyak Kateryna, Shova Sergiu, Nikolian Vazghen, Khairulin Andrii, Fritsky Igor O, Malinkin Sergey O, Seredyuk Maksym
The unit cell of the title compound, [Ni(C(17)H(11)N(6)O(2))(2)]·2CH(3)OH, consists of a neutral complex and two methanol mol-ecules. In the complex, the two tridentate 2-[3-(benzo[d][1,3]dioxol-5-yl)-1H-1,2,4-triazol-5-yl]-6-(1H-pyrazol-1-yl)pyridine ligands coordinate to the central Ni(II) ion through nitro-gen atoms of the pyrazole, pyridine and triazole groups, forming a pseudo-octa-hedral coordination sphere. Neighbouring mol-ecules are linked through weak C-H(pz)⋯π(ph) inter-actions into monoperiodic chains, which are further linked through weak C-H⋯H/N/C inter-actions into diperiodic layers. The inter-molecular contacts were qu-anti-fied using Hirshfeld surface analysis and two-dimensional fingerprint plots, revealing the relative contributions of the contacts to the crystal packing to be H⋯H 38.4%, C⋯H/H⋯C 25.3%, N⋯H/H⋯N 14.1%, and O⋯H/H⋯O 11.8%. The average Ni-N bond distance is 2.085†à . Energy framework analysis at the HF/3-21†G theory level was performed to qu-antify the inter-action energies in the crystal structure.

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