Cargando…
Crystal structure of bis{3-(3,4-dimethylphenyl)-5-[6-(1H-pyrazol-1-yl)pyridin-2-yl]-4H-1,2,4-triazol-4-ido}iron(II) methanol disolvate
As a result of the high symmetry of the Aea2 structure, the asymmetric unit of the title compound, [Fe(II)(C(18)H(15)N(6))(2)]·2MeOH, consists of half of a charge-neutral complex molecule and a discrete methanol molecule. The planar anionic tridentate ligand 2-[5-(3,4-dimethylphenyl)-4H-1,2,4-t...
Autores principales: | , , , , , , |
---|---|
Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2022
|
Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9638982/ https://www.ncbi.nlm.nih.gov/pubmed/36380912 http://dx.doi.org/10.1107/S2056989022009744 |
_version_ | 1784825541360091136 |
---|---|
author | Znovjyak, Kateryna Fritsky, Igor O. Sliva, Tatiana Y. Amirkhanov, Vladimir M. Malinkin, Sergey O. Shova, Sergiu Seredyuk, Maksym |
author_facet | Znovjyak, Kateryna Fritsky, Igor O. Sliva, Tatiana Y. Amirkhanov, Vladimir M. Malinkin, Sergey O. Shova, Sergiu Seredyuk, Maksym |
author_sort | Znovjyak, Kateryna |
collection | PubMed |
description | As a result of the high symmetry of the Aea2 structure, the asymmetric unit of the title compound, [Fe(II)(C(18)H(15)N(6))(2)]·2MeOH, consists of half of a charge-neutral complex molecule and a discrete methanol molecule. The planar anionic tridentate ligand 2-[5-(3,4-dimethylphenyl)-4H-1,2,4-triazol-3-ato]-6-(1H-pyrazol-1-yl)pyridine coordinates the Fe(II) ion meridionally through the N atoms of the pyrazole, pyridine and triazole groups, forming a pseudo-octahedral 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 molecules, nested into each other, are linked through double weak C—H(pz)⋯π(ph’) interactions into mono-periodic columns, which are further linked through weak C—H⋯N′/C′ interactions into di-periodic layers. No interactions 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 quantify the intermolecular interaction energies, reproduces the weak interlayer interactions in contrast to the strong interaction within the layers. Intermolecular contacts were quantified 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%. |
format | Online Article Text |
id | pubmed-9638982 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2022 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-96389822022-11-14 Crystal structure of bis{3-(3,4-dimethylphenyl)-5-[6-(1H-pyrazol-1-yl)pyridin-2-yl]-4H-1,2,4-triazol-4-ido}iron(II) methanol disolvate Znovjyak, Kateryna Fritsky, Igor O. Sliva, Tatiana Y. Amirkhanov, Vladimir M. Malinkin, Sergey O. Shova, Sergiu Seredyuk, Maksym Acta Crystallogr E Crystallogr Commun Research Communications As a result of the high symmetry of the Aea2 structure, the asymmetric unit of the title compound, [Fe(II)(C(18)H(15)N(6))(2)]·2MeOH, consists of half of a charge-neutral complex molecule and a discrete methanol molecule. The planar anionic tridentate ligand 2-[5-(3,4-dimethylphenyl)-4H-1,2,4-triazol-3-ato]-6-(1H-pyrazol-1-yl)pyridine coordinates the Fe(II) ion meridionally through the N atoms of the pyrazole, pyridine and triazole groups, forming a pseudo-octahedral 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 molecules, nested into each other, are linked through double weak C—H(pz)⋯π(ph’) interactions into mono-periodic columns, which are further linked through weak C—H⋯N′/C′ interactions into di-periodic layers. No interactions 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 quantify the intermolecular interaction energies, reproduces the weak interlayer interactions in contrast to the strong interaction within the layers. Intermolecular contacts were quantified 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%. International Union of Crystallography 2022-10-11 /pmc/articles/PMC9638982/ /pubmed/36380912 http://dx.doi.org/10.1107/S2056989022009744 Text en © Znovjyak et al. 2022 https://creativecommons.org/licenses/by/4.0/This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited. |
spellingShingle | Research Communications Znovjyak, Kateryna Fritsky, Igor O. Sliva, Tatiana Y. Amirkhanov, Vladimir M. Malinkin, Sergey O. Shova, Sergiu Seredyuk, Maksym Crystal structure of bis{3-(3,4-dimethylphenyl)-5-[6-(1H-pyrazol-1-yl)pyridin-2-yl]-4H-1,2,4-triazol-4-ido}iron(II) methanol disolvate |
title | Crystal structure of bis{3-(3,4-dimethylphenyl)-5-[6-(1H-pyrazol-1-yl)pyridin-2-yl]-4H-1,2,4-triazol-4-ido}iron(II) methanol disolvate |
title_full | Crystal structure of bis{3-(3,4-dimethylphenyl)-5-[6-(1H-pyrazol-1-yl)pyridin-2-yl]-4H-1,2,4-triazol-4-ido}iron(II) methanol disolvate |
title_fullStr | Crystal structure of bis{3-(3,4-dimethylphenyl)-5-[6-(1H-pyrazol-1-yl)pyridin-2-yl]-4H-1,2,4-triazol-4-ido}iron(II) methanol disolvate |
title_full_unstemmed | Crystal structure of bis{3-(3,4-dimethylphenyl)-5-[6-(1H-pyrazol-1-yl)pyridin-2-yl]-4H-1,2,4-triazol-4-ido}iron(II) methanol disolvate |
title_short | Crystal structure of bis{3-(3,4-dimethylphenyl)-5-[6-(1H-pyrazol-1-yl)pyridin-2-yl]-4H-1,2,4-triazol-4-ido}iron(II) methanol disolvate |
title_sort | crystal structure of bis{3-(3,4-dimethylphenyl)-5-[6-(1h-pyrazol-1-yl)pyridin-2-yl]-4h-1,2,4-triazol-4-ido}iron(ii) methanol disolvate |
topic | Research Communications |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9638982/ https://www.ncbi.nlm.nih.gov/pubmed/36380912 http://dx.doi.org/10.1107/S2056989022009744 |
work_keys_str_mv | AT znovjyakkateryna crystalstructureofbis334dimethylphenyl561hpyrazol1ylpyridin2yl4h124triazol4idoironiimethanoldisolvate AT fritskyigoro crystalstructureofbis334dimethylphenyl561hpyrazol1ylpyridin2yl4h124triazol4idoironiimethanoldisolvate AT slivatatianay crystalstructureofbis334dimethylphenyl561hpyrazol1ylpyridin2yl4h124triazol4idoironiimethanoldisolvate AT amirkhanovvladimirm crystalstructureofbis334dimethylphenyl561hpyrazol1ylpyridin2yl4h124triazol4idoironiimethanoldisolvate AT malinkinsergeyo crystalstructureofbis334dimethylphenyl561hpyrazol1ylpyridin2yl4h124triazol4idoironiimethanoldisolvate AT shovasergiu crystalstructureofbis334dimethylphenyl561hpyrazol1ylpyridin2yl4h124triazol4idoironiimethanoldisolvate AT seredyukmaksym crystalstructureofbis334dimethylphenyl561hpyrazol1ylpyridin2yl4h124triazol4idoironiimethanoldisolvate |