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Crystal structure of {N (1),N (3)-bis[(1-tert-butyl-1H-1,2,3-triazol-4-yl)methylidene]-2,2-dimethylpropane-1,3-diamine}bis(thiocyanato)iron(II)
The unit cell of the title compound, [Fe(II)(NCS)(2)(C(19)H(32)N(8))], consists of two charge-neutral complex molecules. In the complex molecule, the tetradentate ligand N (1) ,N (3)-bis[(1-tert-butyl-1H-1,2,3-triazol-4-yl)methylene]-2,2-dimethylpropane-1,3-diamine coordinates to the Fe(II)...
Autores principales: | , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2021
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8100266/ https://www.ncbi.nlm.nih.gov/pubmed/34026268 http://dx.doi.org/10.1107/S2056989021004412 |
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author | Znovjyak, Kateryna Seredyuk, Maksym Malinkin, Sergey O. Golenya, Iryna O. Amirkhanov, Vladimir M. Shova, Sergiu Mulloev, Nurullo U. |
author_facet | Znovjyak, Kateryna Seredyuk, Maksym Malinkin, Sergey O. Golenya, Iryna O. Amirkhanov, Vladimir M. Shova, Sergiu Mulloev, Nurullo U. |
author_sort | Znovjyak, Kateryna |
collection | PubMed |
description | The unit cell of the title compound, [Fe(II)(NCS)(2)(C(19)H(32)N(8))], consists of two charge-neutral complex molecules. In the complex molecule, the tetradentate ligand N (1) ,N (3)-bis[(1-tert-butyl-1H-1,2,3-triazol-4-yl)methylene]-2,2-dimethylpropane-1,3-diamine coordinates to the Fe(II) ion through the N atoms of the 1,2,3-triazole and aldimine groups. Two thiocyanate anions, also coordinated through their N atoms, complete the coordination sphere of the central Fe ion. In the crystal, neighbouring molecules are linked through weak C—H⋯C/S/N interactions into a three-dimensional network. 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 50.8%, H⋯C/C⋯H 14.3%, H⋯S/S⋯H 20.5% and H⋯N/N⋯H 12.1%. The average Fe—N bond distance is 2.170 Å, indicating the high-spin state of the Fe(II) ion, which does not change upon cooling, as demonstrated by low-temperature magnetic susceptibility measurements. DFT calculations of energy frameworks at the B3LYP/6–31 G(d,p) theory level were performed to account for the interactions involved in the crystal structure. |
format | Online Article Text |
id | pubmed-8100266 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2021 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-81002662021-05-21 Crystal structure of {N (1),N (3)-bis[(1-tert-butyl-1H-1,2,3-triazol-4-yl)methylidene]-2,2-dimethylpropane-1,3-diamine}bis(thiocyanato)iron(II) Znovjyak, Kateryna Seredyuk, Maksym Malinkin, Sergey O. Golenya, Iryna O. Amirkhanov, Vladimir M. Shova, Sergiu Mulloev, Nurullo U. Acta Crystallogr E Crystallogr Commun Research Communications The unit cell of the title compound, [Fe(II)(NCS)(2)(C(19)H(32)N(8))], consists of two charge-neutral complex molecules. In the complex molecule, the tetradentate ligand N (1) ,N (3)-bis[(1-tert-butyl-1H-1,2,3-triazol-4-yl)methylene]-2,2-dimethylpropane-1,3-diamine coordinates to the Fe(II) ion through the N atoms of the 1,2,3-triazole and aldimine groups. Two thiocyanate anions, also coordinated through their N atoms, complete the coordination sphere of the central Fe ion. In the crystal, neighbouring molecules are linked through weak C—H⋯C/S/N interactions into a three-dimensional network. 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 50.8%, H⋯C/C⋯H 14.3%, H⋯S/S⋯H 20.5% and H⋯N/N⋯H 12.1%. The average Fe—N bond distance is 2.170 Å, indicating the high-spin state of the Fe(II) ion, which does not change upon cooling, as demonstrated by low-temperature magnetic susceptibility measurements. DFT calculations of energy frameworks at the B3LYP/6–31 G(d,p) theory level were performed to account for the interactions involved in the crystal structure. International Union of Crystallography 2021-04-30 /pmc/articles/PMC8100266/ /pubmed/34026268 http://dx.doi.org/10.1107/S2056989021004412 Text en © Znovjyak et al. 2021 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 Seredyuk, Maksym Malinkin, Sergey O. Golenya, Iryna O. Amirkhanov, Vladimir M. Shova, Sergiu Mulloev, Nurullo U. Crystal structure of {N (1),N (3)-bis[(1-tert-butyl-1H-1,2,3-triazol-4-yl)methylidene]-2,2-dimethylpropane-1,3-diamine}bis(thiocyanato)iron(II) |
title | Crystal structure of {N
(1),N
(3)-bis[(1-tert-butyl-1H-1,2,3-triazol-4-yl)methylidene]-2,2-dimethylpropane-1,3-diamine}bis(thiocyanato)iron(II) |
title_full | Crystal structure of {N
(1),N
(3)-bis[(1-tert-butyl-1H-1,2,3-triazol-4-yl)methylidene]-2,2-dimethylpropane-1,3-diamine}bis(thiocyanato)iron(II) |
title_fullStr | Crystal structure of {N
(1),N
(3)-bis[(1-tert-butyl-1H-1,2,3-triazol-4-yl)methylidene]-2,2-dimethylpropane-1,3-diamine}bis(thiocyanato)iron(II) |
title_full_unstemmed | Crystal structure of {N
(1),N
(3)-bis[(1-tert-butyl-1H-1,2,3-triazol-4-yl)methylidene]-2,2-dimethylpropane-1,3-diamine}bis(thiocyanato)iron(II) |
title_short | Crystal structure of {N
(1),N
(3)-bis[(1-tert-butyl-1H-1,2,3-triazol-4-yl)methylidene]-2,2-dimethylpropane-1,3-diamine}bis(thiocyanato)iron(II) |
title_sort | crystal structure of {n
(1),n
(3)-bis[(1-tert-butyl-1h-1,2,3-triazol-4-yl)methylidene]-2,2-dimethylpropane-1,3-diamine}bis(thiocyanato)iron(ii) |
topic | Research Communications |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8100266/ https://www.ncbi.nlm.nih.gov/pubmed/34026268 http://dx.doi.org/10.1107/S2056989021004412 |
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