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.

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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
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article

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

Sergey O. Malinkin, Andrii Khairulin, Igor O. Fritsky, Sergiu G. Shova et al.
Acta Crystallographica Section E Crystallographic Communications
Synthesis and Reactivity of Heterocycles
article

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

Sergey O. Malinkin, Andrii Khairulin, Igor O. Fritsky, Sergiu G. Shova, Maksym Seredyuk, Kateryna Znovjyak, Vazghen Nikolian
article en

Abstract

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.

Acta Crystallographica Section E Crystallographic CommunicationsVol. 81(9)
Taras Shevchenko National University of Kyiv (UA), Institute of Macromolecular Chemistry (UA), Trimble (United States) (US), Romanian Academy (RO)
Horizon Therapeutics, European Commission, Ministry of Education and Science of Ukraine
Openalex Percentile: Top 85%
Synthesis and Reactivity of Heterocycles
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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 — Sergey O. Malinkin, Andrii Khairulin, et al. · Acta Crystallographica Section E Crystallographic Communications (2025) | TGRS Research Map | TGRS