{μ-2-[4-(1,3-Benzothia­zol-2-yl)phen­yl]-2-aza­propane-1,3-dithiol­ato-κ(4) S,S′:S,S′}bis­[tricarbonyl­iron(I)]

The title compound, [Fe(2)(C(15)H(12)N(2)S(3))(CO)(6)], was prepared as an aza­dithiol­atodiiron model for the active site of [FeFe]-hydrogenase. The Fe(2)S(2) core adopts a butterfly shape, with each metal having a pseudo square-pyramidal geometry. The N-substituted aza­dithiol­ate is μ(2)-κ(4) S,S...

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Detalles Bibliográficos
Autores principales: Gao, Shang, Duan, Qian, Jiang, Da-yong
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2012
Materias:
Metal-Organic Papers
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3297217/
https://www.ncbi.nlm.nih.gov/pubmed/22412407
http://dx.doi.org/10.1107/S1600536812003753
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author Gao, Shang
Duan, Qian
Jiang, Da-yong
author_facet Gao, Shang
Duan, Qian
Jiang, Da-yong
author_sort Gao, Shang
collection PubMed
description The title compound, [Fe(2)(C(15)H(12)N(2)S(3))(CO)(6)], was prepared as an aza­dithiol­atodiiron model for the active site of [FeFe]-hydrogenase. The Fe(2)S(2) core adopts a butterfly shape, with each metal having a pseudo square-pyramidal geometry. The N-substituted aza­dithiol­ate is μ(2)-κ(4) S,S′:S,S′-coordinated to the Fe(CO)(3) moieties to form two fused six-membered rings with different conformations. The sum of the C—N—C angles around the N atom [356.85 (15)°] indicates a flattening of the trigonal–pyramidal geometry about the N atom and an increase in the degree of sp (2)-hybridization.
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spelling pubmed-32972172012-03-12 {μ-2-[4-(1,3-Benzothia­zol-2-yl)phen­yl]-2-aza­propane-1,3-dithiol­ato-κ(4) S,S′:S,S′}bis­[tricarbonyl­iron(I)] Gao, Shang Duan, Qian Jiang, Da-yong Acta Crystallogr Sect E Struct Rep Online Metal-Organic Papers The title compound, [Fe(2)(C(15)H(12)N(2)S(3))(CO)(6)], was prepared as an aza­dithiol­atodiiron model for the active site of [FeFe]-hydrogenase. The Fe(2)S(2) core adopts a butterfly shape, with each metal having a pseudo square-pyramidal geometry. The N-substituted aza­dithiol­ate is μ(2)-κ(4) S,S′:S,S′-coordinated to the Fe(CO)(3) moieties to form two fused six-membered rings with different conformations. The sum of the C—N—C angles around the N atom [356.85 (15)°] indicates a flattening of the trigonal–pyramidal geometry about the N atom and an increase in the degree of sp (2)-hybridization. International Union of Crystallography 2012-02-04 /pmc/articles/PMC3297217/ /pubmed/22412407 http://dx.doi.org/10.1107/S1600536812003753 Text en © Gao et al. 2012 http://creativecommons.org/licenses/by/2.0/uk/ This is an open-access article distributed under the terms of the Creative Commons Attribution Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.
spellingShingle Metal-Organic Papers
Gao, Shang
Duan, Qian
Jiang, Da-yong
{μ-2-[4-(1,3-Benzothia­zol-2-yl)phen­yl]-2-aza­propane-1,3-dithiol­ato-κ(4) S,S′:S,S′}bis­[tricarbonyl­iron(I)]
title {μ-2-[4-(1,3-Benzothia­zol-2-yl)phen­yl]-2-aza­propane-1,3-dithiol­ato-κ(4) S,S′:S,S′}bis­[tricarbonyl­iron(I)]
title_full {μ-2-[4-(1,3-Benzothia­zol-2-yl)phen­yl]-2-aza­propane-1,3-dithiol­ato-κ(4) S,S′:S,S′}bis­[tricarbonyl­iron(I)]
title_fullStr {μ-2-[4-(1,3-Benzothia­zol-2-yl)phen­yl]-2-aza­propane-1,3-dithiol­ato-κ(4) S,S′:S,S′}bis­[tricarbonyl­iron(I)]
title_full_unstemmed {μ-2-[4-(1,3-Benzothia­zol-2-yl)phen­yl]-2-aza­propane-1,3-dithiol­ato-κ(4) S,S′:S,S′}bis­[tricarbonyl­iron(I)]
title_short {μ-2-[4-(1,3-Benzothia­zol-2-yl)phen­yl]-2-aza­propane-1,3-dithiol­ato-κ(4) S,S′:S,S′}bis­[tricarbonyl­iron(I)]
title_sort {μ-2-[4-(1,3-benzothia­zol-2-yl)phen­yl]-2-aza­propane-1,3-dithiol­ato-κ(4) s,s′:s,s′}bis­[tricarbonyl­iron(i)]
topic Metal-Organic Papers
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3297217/
https://www.ncbi.nlm.nih.gov/pubmed/22412407
http://dx.doi.org/10.1107/S1600536812003753
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