{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"omics_type":["Unknown"],"volume":["78(Pt 11)"],"submitter":["Znovjyak K"],"pubmed_abstract":["As a result of the high symmetry of the <i>Aea</i>2 structure, the asymmetric unit of the title compound, [Fe<sup>II</sup>(C<sub>18</sub>H<sub>15</sub>N<sub>6</sub>)<sub>2</sub>]·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<sup>II</sup> 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<sup>II</sup> 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%."],"journal":["Acta crystallographica. Section E, Crystallographic communications"],"pagination":["1107-1112"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC9638982"],"repository":["biostudies-literature"],"pubmed_title":["Crystal 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."],"pmcid":["PMC9638982"],"pubmed_authors":["Sliva TY","Seredyuk M","Amirkhanov VM","Shova S","Fritsky IO","Znovjyak K","Malinkin SO"],"additional_accession":[]},"is_claimable":false,"name":"Crystal 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.","description":"As a result of the high symmetry of the <i>Aea</i>2 structure, the asymmetric unit of the title compound, [Fe<sup>II</sup>(C<sub>18</sub>H<sub>15</sub>N<sub>6</sub>)<sub>2</sub>]·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<sup>II</sup> 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<sup>II</sup> 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%.","dates":{"release":"2022-01-01T00:00:00Z","publication":"2022 Nov","modification":"2025-04-25T19:40:18.277Z","creation":"2025-04-06T08:02:32.406Z"},"accession":"S-EPMC9638982","cross_references":{"pubmed":["36380912"],"doi":["10.1107/S2056989022009744"]}}