biostudies-literatureUnknown78(Pt 11)Znovjyak KAs a result of the high symmetry of the <i>Aea</i>2 structure, the asymmetric unit of the title compound, [Fe^II(C₁₈H₁₅N₆)₂]·2MeOH, consists of half of a charge-neutral complex mol-ecule and a discrete methanol mol-ecule. The planar anionic tridentate ligand 2-[5-(3,4-di-methyl-phen-yl)-4<i>H</i>-1,2,4-triazol-3-ato]-6-(1<i>H</i>-pyrazol-1-yl)pyridine coordinates the Fe^II ion meridionally through the N atoms of the pyrazole, pyridine and triazole groups, forming a pseudo-octa-hedral coordination sphere of the central ion. The average Fe-N bond distance is 1.955 Å, indicating a low-spin state of the Fe^II ion. Neighbouring cone-shaped mol-ecules, nested into each other, are linked through double weak C-H(pz)⋯π(ph') inter-actions into mono-periodic columns, which are further linked through weak C-H⋯N'/C' inter-actions into di-periodic layers. No inter-actions shorter than the sum of the van der Waals radii of the neighbouring layers are observed. Energy framework analysis at the B3LYP/6-31 G(d,p) theory level, performed to qu-antify the inter-molecular inter-action energies, reproduces the weak inter-layer inter-actions in contrast to the strong inter-action within the layers. Inter-molecular contacts were qu-anti-fied using Hirshfeld surface analysis and two-dimensional fingerprint plots, showing the relative contributions of the contacts to the crystal packing to be H⋯H 48.5%, H⋯C/C⋯H 28.9%, H⋯N/N⋯H 16.2% and C⋯C 2.4%.Acta crystallographica. Section E, Crystallographic communications1107-1112https://www.ebi.ac.uk/biostudies/studies/S-EPMC9638982biostudies-literatureCrystal structure of bis-{3-(3,4-di-methyl-phen-yl)-5-[6-(1<i>H</i>-pyrazol-1-yl)pyridin-2-yl]-4<i>H</i>-1,2,4-triazol-4-ido}iron(II) methanol disolvate.PMC9638982Sliva TYSeredyuk MAmirkhanov VMShova SFritsky IOZnovjyak KMalinkin SOfalseCrystal structure of bis-{3-(3,4-di-methyl-phen-yl)-5-[6-(1<i>H</i>-pyrazol-1-yl)pyridin-2-yl]-4<i>H</i>-1,2,4-triazol-4-ido}iron(II) methanol disolvate.As a result of the high symmetry of the <i>Aea</i>2 structure, the asymmetric unit of the title compound, [Fe^II(C₁₈H₁₅N₆)₂]·2MeOH, consists of half of a charge-neutral complex mol-ecule and a discrete methanol mol-ecule. The planar anionic tridentate ligand 2-[5-(3,4-di-methyl-phen-yl)-4<i>H</i>-1,2,4-triazol-3-ato]-6-(1<i>H</i>-pyrazol-1-yl)pyridine coordinates the Fe^II ion meridionally through the N atoms of the pyrazole, pyridine and triazole groups, forming a pseudo-octa-hedral coordination sphere of the central ion. The average Fe-N bond distance is 1.955 Å, indicating a low-spin state of the Fe^II ion. Neighbouring cone-shaped mol-ecules, nested into each other, are linked through double weak C-H(pz)⋯π(ph') inter-actions into mono-periodic columns, which are further linked through weak C-H⋯N'/C' inter-actions into di-periodic layers. No inter-actions shorter than the sum of the van der Waals radii of the neighbouring layers are observed. Energy framework analysis at the B3LYP/6-31 G(d,p) theory level, performed to qu-antify the inter-molecular inter-action energies, reproduces the weak inter-layer inter-actions in contrast to the strong inter-action within the layers. Inter-molecular contacts were qu-anti-fied using Hirshfeld surface analysis and two-dimensional fingerprint plots, showing the relative contributions of the contacts to the crystal packing to be H⋯H 48.5%, H⋯C/C⋯H 28.9%, H⋯N/N⋯H 16.2% and C⋯C 2.4%.2022-01-01T00:00:00Z2022 Nov2025-04-25T19:40:18.277Z2025-04-06T08:02:32.406ZS-EPMC96389823638091210.1107/S2056989022009744