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Crystal structure of bis­{3-(3-bromo-4-methoxyphenyl)-5-[6-(1H-pyrazol-1-yl)pyridin-2-yl]-1,2,4-triazol-3-ato}­iron(II) methano­l disolvate

The unit cell of the title compound, [Fe(II)(C(17)H(12)BrN(6)O)(2)]·2MeOH, consists of a charge-neutral complex mol­ecule and two independent mol­ecules of methanol. In the complex mol­ecule, the two tridentate ligand mol­ecules 2-[5-(3-bromo-4-meth­oxy­phen­yl)-4H-1,2,4-triazol-3-yl]-6-(1H-pyrazol-...

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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/PMC9638973/
https://www.ncbi.nlm.nih.gov/pubmed/36380908
http://dx.doi.org/10.1107/S2056989022010179
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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 The unit cell of the title compound, [Fe(II)(C(17)H(12)BrN(6)O)(2)]·2MeOH, consists of a charge-neutral complex mol­ecule and two independent mol­ecules of methanol. In the complex mol­ecule, the two tridentate ligand mol­ecules 2-[5-(3-bromo-4-meth­oxy­phen­yl)-4H-1,2,4-triazol-3-yl]-6-(1H-pyrazol-1-yl)pyridine coordinate to the Fe(II) ion through the N atoms of the pyrazole, pyridine and triazole groups, forming a pseudo-octa­hedral coordination sphere around the central ion. In the crystal, neighbouring asymmetric mol­ecules are linked through weak C—H(pz)⋯π(ph) inter­actions into chains, which are then linked into layers by weak C–H⋯N/C inter­actions. Finally, the layers stack into a three-dimensional network linked by weak inter­layer C—H⋯π inter­actions between the meth­oxy groups and the phenyl rings. The inter­molecular contacts were qu­anti­fied using Hirshfeld surface analysis and two-dimensional fingerprint plots, revealing the relative contributions of the contacts to the crystal packing to be H⋯H 34.2%, H⋯C/C⋯H 25.2%, H⋯Br/Br⋯H 13.2%, H⋯N/N⋯H 12.2% and H⋯O/O⋯H 4.0%. The average Fe—N bond distance is 1.949 Å, indicating the low-spin state of the Fe(II) ion. Energy framework analysis at the HF/3–21 G theory level was performed to qu­antify the inter­action energies in the crystal structure.
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spelling pubmed-96389732022-11-14 Crystal structure of bis­{3-(3-bromo-4-methoxyphenyl)-5-[6-(1H-pyrazol-1-yl)pyridin-2-yl]-1,2,4-triazol-3-ato}­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 The unit cell of the title compound, [Fe(II)(C(17)H(12)BrN(6)O)(2)]·2MeOH, consists of a charge-neutral complex mol­ecule and two independent mol­ecules of methanol. In the complex mol­ecule, the two tridentate ligand mol­ecules 2-[5-(3-bromo-4-meth­oxy­phen­yl)-4H-1,2,4-triazol-3-yl]-6-(1H-pyrazol-1-yl)pyridine coordinate to the Fe(II) ion through the N atoms of the pyrazole, pyridine and triazole groups, forming a pseudo-octa­hedral coordination sphere around the central ion. In the crystal, neighbouring asymmetric mol­ecules are linked through weak C—H(pz)⋯π(ph) inter­actions into chains, which are then linked into layers by weak C–H⋯N/C inter­actions. Finally, the layers stack into a three-dimensional network linked by weak inter­layer C—H⋯π inter­actions between the meth­oxy groups and the phenyl rings. The inter­molecular contacts were qu­anti­fied using Hirshfeld surface analysis and two-dimensional fingerprint plots, revealing the relative contributions of the contacts to the crystal packing to be H⋯H 34.2%, H⋯C/C⋯H 25.2%, H⋯Br/Br⋯H 13.2%, H⋯N/N⋯H 12.2% and H⋯O/O⋯H 4.0%. The average Fe—N bond distance is 1.949 Å, indicating the low-spin state of the Fe(II) ion. Energy framework analysis at the HF/3–21 G theory level was performed to qu­antify the inter­action energies in the crystal structure. International Union of Crystallography 2022-10-28 /pmc/articles/PMC9638973/ /pubmed/36380908 http://dx.doi.org/10.1107/S2056989022010179 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-bromo-4-methoxyphenyl)-5-[6-(1H-pyrazol-1-yl)pyridin-2-yl]-1,2,4-triazol-3-ato}­iron(II) methano­l disolvate
title Crystal structure of bis­{3-(3-bromo-4-methoxyphenyl)-5-[6-(1H-pyrazol-1-yl)pyridin-2-yl]-1,2,4-triazol-3-ato}­iron(II) methano­l disolvate
title_full Crystal structure of bis­{3-(3-bromo-4-methoxyphenyl)-5-[6-(1H-pyrazol-1-yl)pyridin-2-yl]-1,2,4-triazol-3-ato}­iron(II) methano­l disolvate
title_fullStr Crystal structure of bis­{3-(3-bromo-4-methoxyphenyl)-5-[6-(1H-pyrazol-1-yl)pyridin-2-yl]-1,2,4-triazol-3-ato}­iron(II) methano­l disolvate
title_full_unstemmed Crystal structure of bis­{3-(3-bromo-4-methoxyphenyl)-5-[6-(1H-pyrazol-1-yl)pyridin-2-yl]-1,2,4-triazol-3-ato}­iron(II) methano­l disolvate
title_short Crystal structure of bis­{3-(3-bromo-4-methoxyphenyl)-5-[6-(1H-pyrazol-1-yl)pyridin-2-yl]-1,2,4-triazol-3-ato}­iron(II) methano­l disolvate
title_sort crystal structure of bis­{3-(3-bromo-4-methoxyphenyl)-5-[6-(1h-pyrazol-1-yl)pyridin-2-yl]-1,2,4-triazol-3-ato}­iron(ii) methano­l disolvate
topic Research Communications
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9638973/
https://www.ncbi.nlm.nih.gov/pubmed/36380908
http://dx.doi.org/10.1107/S2056989022010179
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