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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)...

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Autores principales: Znovjyak, Kateryna, Seredyuk, Maksym, Malinkin, Sergey O., Golenya, Iryna O., Amirkhanov, Vladimir M., Shova, Sergiu, Mulloev, Nurullo U.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2021
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.
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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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