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

Abstract

The neutral title compound 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 has a distorted pseudo­octa­hedral coordination environment of the metal ion. As a result of their conical shape and polar nature, the mol­ecules stack in one-dimensional columns that are bound by weak hydrogen bonds into layers, which are arranged in three dimensions without inter­layer inter­actions below van der Waals radii.

The unit cell of the title compound, [Ni(C₁₇H₁₁N₆O₂)₂]·2CH₃OH, consists of a neutral complex and two methanol mol­ecules. 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 nitro­gen atoms of the pyrazole, pyridine and triazole groups, forming a pseudo­octa­hedral coordination sphere. Neighbouring mol­ecules are linked through weak C—H(pz)⋯π(ph) inter­actions into monoperiodic chains, which are further linked through weak C–H⋯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 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 Å. Energy framework analysis at the HF/3–21 G theory level was performed to qu­antify the inter­action energies in the crystal structure.