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...

Descripción completa

Detalles Bibliográficos
Autores principales: Znovjyak, Kateryna, Fritsky, Igor O., Sliva, Tatiana Y., Amirkhanov, Vladimir M., Malinkin, Sergey O., Shova, Sergiu, Seredyuk, Maksym
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