Crystal structure of bis{3-(benzo[<i>d</i>][1,3]dioxol-5-yl)-5-[6-(1<i>H</i>-pyrazol-1-yl)pyridin-2-yl]-4<i>H</i>-1,2,4-triazol-4-ido}nickel(II) methanol disolvate
The unit cell of the title compound, [Ni(C<sub>17</sub>H<sub>11</sub>N<sub>6</sub>O<sub>2</sub>)<sub>2</sub>]·2CH<sub>3</sub>OH, consists of a neutral complex and two methanol mol-ecules. In the complex, the two tridentate 2-[3-(benzo[<i>d</i>][1,3]dioxol-5-yl)-1<i>H</i>-1,2,4-triazol-5-yl]-6-(1<i>H</i>-pyrazol-1-yl)pyridine ligands coordinate to the central Ni<sup>II</sup> 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 Å. Energy framework analysis at the HF/3-21 G theory level was performed to qu-antify the inter-action energies in the crystal structure.
Authors
- Sergey O. Malinkin
- Andrii Khairulin
- Igor O. Fritsky
- Sergiu G. Shova (ORCID: https://orcid.org/0000-0002-1222-4373)
- Maksym Seredyuk
- Kateryna Znovjyak (ORCID: https://orcid.org/0000-0003-4818-8658)
- Vazghen Nikolian
Institutions
- Taras Shevchenko National University of Kyiv (UA)
- Institute of Macromolecular Chemistry (UA)
- Trimble (United States) (US)
- Romanian Academy (RO)
Publication Details
- Journal
- Acta Crystallographica Section E Crystallographic Communications
- Published
- 2025-08-01
- DOI
- https://doi.org/10.1107/s2056989025006851
- Primary Topic
- Synthesis and Reactivity of Heterocycles
- Type
- article
- Field-Weighted Citation Impact
- 0.00
Funders
- Horizon Therapeutics
- European Commission
- Ministry of Education and Science of Ukraine