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Crystal structure of bis­{3-(3,4-di­meth­oxy­phen­yl)-5-[6-(pyrazol-1-yl)pyridin-2-yl]-1,2,4-triazol-3-ato}iron(II)–methanol–chloro­form (1/2/2)

The unit cell of the title compound, [Fe(C(18)H(15)N(6)O(2))(2)]·2CH(3)OH·2CHCl(3), consists of a charge-neutral complex mol­ecule, two methanol and two chloro­form mol­ecules. In the complex, the two tridentate 2-(5-(3,4-di­meth­oxy­phen­yl)-1,2,4-triazol-3-yl)-6-(pyrazol-1-yl)pyridine ligands coor...

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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 2023
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10561207/
https://www.ncbi.nlm.nih.gov/pubmed/37817956
http://dx.doi.org/10.1107/S2056989023008423
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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(C(18)H(15)N(6)O(2))(2)]·2CH(3)OH·2CHCl(3), consists of a charge-neutral complex mol­ecule, two methanol and two chloro­form mol­ecules. In the complex, the two tridentate 2-(5-(3,4-di­meth­oxy­phen­yl)-1,2,4-triazol-3-yl)-6-(pyrazol-1-yl)pyridine ligands coordinate to the central Fe(II) ion through the N atoms of the pyrazole, pyridine and triazole groups, forming a pseudo-octa­hedral coordination sphere. Neighbouring tapered mol­ecules are linked through weak C—H(pz)⋯π(ph) inter­actions into one-dimensional chains, which are joined into two-dimensional layers through weak C—H⋯N/C/O inter­actions. Furthermore, the layers stack in a three-dimensional network linked by weak inter­layer C—H⋯π inter­actions of the meth­oxy and phenyl groups. 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 32.0%, H⋯C/C⋯H 26.3%, H⋯N/N⋯H 13.8%, and H⋯O/O⋯H 7.5%. The average Fe—N bond distance is 2.185 Å, indicating the high-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-105612072023-10-10 Crystal structure of bis­{3-(3,4-di­meth­oxy­phen­yl)-5-[6-(pyrazol-1-yl)pyridin-2-yl]-1,2,4-triazol-3-ato}iron(II)–methanol–chloro­form (1/2/2) 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(C(18)H(15)N(6)O(2))(2)]·2CH(3)OH·2CHCl(3), consists of a charge-neutral complex mol­ecule, two methanol and two chloro­form mol­ecules. In the complex, the two tridentate 2-(5-(3,4-di­meth­oxy­phen­yl)-1,2,4-triazol-3-yl)-6-(pyrazol-1-yl)pyridine ligands coordinate to the central Fe(II) ion through the N atoms of the pyrazole, pyridine and triazole groups, forming a pseudo-octa­hedral coordination sphere. Neighbouring tapered mol­ecules are linked through weak C—H(pz)⋯π(ph) inter­actions into one-dimensional chains, which are joined into two-dimensional layers through weak C—H⋯N/C/O inter­actions. Furthermore, the layers stack in a three-dimensional network linked by weak inter­layer C—H⋯π inter­actions of the meth­oxy and phenyl groups. 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 32.0%, H⋯C/C⋯H 26.3%, H⋯N/N⋯H 13.8%, and H⋯O/O⋯H 7.5%. The average Fe—N bond distance is 2.185 Å, indicating the high-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 2023-09-29 /pmc/articles/PMC10561207/ /pubmed/37817956 http://dx.doi.org/10.1107/S2056989023008423 Text en © Znovjyak et al. 2023 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-di­meth­oxy­phen­yl)-5-[6-(pyrazol-1-yl)pyridin-2-yl]-1,2,4-triazol-3-ato}iron(II)–methanol–chloro­form (1/2/2)
title Crystal structure of bis­{3-(3,4-di­meth­oxy­phen­yl)-5-[6-(pyrazol-1-yl)pyridin-2-yl]-1,2,4-triazol-3-ato}iron(II)–methanol–chloro­form (1/2/2)
title_full Crystal structure of bis­{3-(3,4-di­meth­oxy­phen­yl)-5-[6-(pyrazol-1-yl)pyridin-2-yl]-1,2,4-triazol-3-ato}iron(II)–methanol–chloro­form (1/2/2)
title_fullStr Crystal structure of bis­{3-(3,4-di­meth­oxy­phen­yl)-5-[6-(pyrazol-1-yl)pyridin-2-yl]-1,2,4-triazol-3-ato}iron(II)–methanol–chloro­form (1/2/2)
title_full_unstemmed Crystal structure of bis­{3-(3,4-di­meth­oxy­phen­yl)-5-[6-(pyrazol-1-yl)pyridin-2-yl]-1,2,4-triazol-3-ato}iron(II)–methanol–chloro­form (1/2/2)
title_short Crystal structure of bis­{3-(3,4-di­meth­oxy­phen­yl)-5-[6-(pyrazol-1-yl)pyridin-2-yl]-1,2,4-triazol-3-ato}iron(II)–methanol–chloro­form (1/2/2)
title_sort crystal structure of bis­{3-(3,4-di­meth­oxy­phen­yl)-5-[6-(pyrazol-1-yl)pyridin-2-yl]-1,2,4-triazol-3-ato}iron(ii)–methanol–chloro­form (1/2/2)
topic Research Communications
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10561207/
https://www.ncbi.nlm.nih.gov/pubmed/37817956
http://dx.doi.org/10.1107/S2056989023008423
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