Work

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

Year: 2025

Type: article

Abstract: 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 molecules. In the complex, the two tridentate 2-[3-(benzo[ d ][1,3]dioxol-5-yl)-1 H -1,2,4-triazol-5-yl]-6-(1 H -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.

Source: Acta Crystallographica Section E Crystallographic Communications

DOI: 10.1107/s2056989025006851