Crystal structure of bis{5-(4-chlorophenyl)-3-[6-(1<i>H</i>-pyrazol-1-yl)pyridin-2-yl]-1<i>H</i>-1,2,4-triazol-1-ido}nickel(II) methanol disolvate

The unit cell of the title compound, [Ni(C<sub>16</sub>H<sub>10</sub>ClN<sub>6</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-(4-chloro-phen-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 the N atoms of the pyrazole, pyridine and triazole groups, forming a pseudo-octa-hedral coordination sphere. Neighbouring tapered mol-ecules are linked through weak C-H(pz)⋯π(ph) inter-actions into monoperiodic chains, which are further linked through weak C-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 32.8%, C⋯H/H⋯C 27.5%, N⋯H/H⋯N 15.1%, and Cl⋯H/H⋯Cl 14.0%. The average Ni-N bond distance is 2.095 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
2024-10-31
DOI
https://doi.org/10.1107/s2056989024010338
Citations
1
Primary Topic
Magnetism in coordination complexes
Type
article
Field-Weighted Citation Impact
0.12

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

Sergey O. Malinkin, Nataliia S. Kariaka, Igor O. Fritsky, Sergiu G. Shova et al.
1 citations
Acta Crystallographica Section E Crystallographic Communications
Magnetism in coordination complexes
0.12
article

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

Sergey O. Malinkin, Nataliia S. Kariaka, Igor O. Fritsky, Sergiu G. Shova, Maksym Seredyuk, Dmitriy M. Panov, Kateryna Znovjyak
article en
1 citations

Abstract

The unit cell of the title compound, [Ni(C<sub>16</sub>H<sub>10</sub>ClN<sub>6</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-(4-chloro-phen-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 the N atoms of the pyrazole, pyridine and triazole groups, forming a pseudo-octa-hedral coordination sphere. Neighbouring tapered mol-ecules are linked through weak C-H(pz)⋯π(ph) inter-actions into monoperiodic chains, which are further linked through weak C-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 32.8%, C⋯H/H⋯C 27.5%, N⋯H/H⋯N 15.1%, and Cl⋯H/H⋯Cl 14.0%. The average Ni-N bond distance is 2.095 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. 80(11)
Taras Shevchenko National University of Kyiv (UA), Institute of Macromolecular Chemistry (UA), Romanian Academy (RO)
Ministry of Education and Science of Ukraine
Affordable and clean energy
Openalex Percentile: Top 65%
Magnetism in coordination complexes
0.12
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Crystal structure of bis{5-(4-chlorophenyl)-3-[6-(1<i>H</i>-pyrazol-1-yl)pyridin-2-yl]-1<i>H</i>-1,2,4-triazol-1-ido}nickel(II) methanol disolvate — Sergey O. Malinkin, Nataliia S. Kariaka, et al. · Acta Crystallographica Section E Crystallographic Communications (2024) | TGRS Research Map | TGRS