Bis{μ-[4-(1,3-benzothiazol-2-yl)phenyl]methanethiolato-κ4S,S′:S,S′}bis[tricarbonyliron(I)](Fe—Fe)

Bis{μ-[4-(1,3-benzothiazol-2-yl)phenyl]methanethiolato-κ4S,S′:S,S′}bis[tricarbonyliron(I)](Fe—Fe)

The title compound, [Fe2(C14H10NS2)2(CO)6], was synthesized as a structural and biochemical model for the active site of [FeFe]-hydrogenase. The bond lengths (Fe—Fe, Fe—S and Fe—C) and angles (C—Fe—Fe and Fe—S&am...

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Main Authors: Qian Duan, Qing-cheng Liang, Shang Gao, Da-yong Jiang
Format: Article
Language:English
Published: International Union of Crystallography 2012-03-01
Series:Acta Crystallographica Section E
Online Access:http://scripts.iucr.org/cgi-bin/paper?S1600536812007581
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spelling doaj-a6a683dcaf7c4c2b94619c86ea8531662020-11-24T21:30:49ZengInternational Union of CrystallographyActa Crystallographica Section E1600-53682012-03-01683m330m33010.1107/S1600536812007581Bis{μ-[4-(1,3-benzothiazol-2-yl)phenyl]methanethiolato-κ4S,S′:S,S′}bis[tricarbonyliron(I)](Fe—Fe)Qian DuanQing-cheng LiangShang GaoDa-yong JiangThe title compound, [Fe2(C14H10NS2)2(CO)6], was synthesized as a structural and biochemical model for the active site of [FeFe]-hydrogenase. The bond lengths (Fe—Fe, Fe—S and Fe—C) and angles (C—Fe—Fe and Fe—S—Fe) are within expected ranges. The S...S distance [2.9069 (12) Å] and the dihedral angle between two Fe—S—Fe planes [78.5 (3)°] of the butterfly-shaped Fe2S2 core are enlarged compared with related bridged dithiolate diiron analogues. The calculated 4-benzothiazolebenzyl best planes are almost parallel [dihedral angle = 3.7 (7)°].http://scripts.iucr.org/cgi-bin/paper?S1600536812007581
collection DOAJ
language English
format Article
sources DOAJ
author Qian Duan
Qing-cheng Liang
Shang Gao
Da-yong Jiang
spellingShingle Qian Duan
Qing-cheng Liang
Shang Gao
Da-yong Jiang
Bis{μ-[4-(1,3-benzothiazol-2-yl)phenyl]methanethiolato-κ4S,S′:S,S′}bis[tricarbonyliron(I)](Fe—Fe)
Acta Crystallographica Section E
author_facet Qian Duan
Qing-cheng Liang
Shang Gao
Da-yong Jiang
author_sort Qian Duan
title Bis{μ-[4-(1,3-benzothiazol-2-yl)phenyl]methanethiolato-κ4S,S′:S,S′}bis[tricarbonyliron(I)](Fe—Fe)
title_short Bis{μ-[4-(1,3-benzothiazol-2-yl)phenyl]methanethiolato-κ4S,S′:S,S′}bis[tricarbonyliron(I)](Fe—Fe)
title_full Bis{μ-[4-(1,3-benzothiazol-2-yl)phenyl]methanethiolato-κ4S,S′:S,S′}bis[tricarbonyliron(I)](Fe—Fe)
title_fullStr Bis{μ-[4-(1,3-benzothiazol-2-yl)phenyl]methanethiolato-κ4S,S′:S,S′}bis[tricarbonyliron(I)](Fe—Fe)
title_full_unstemmed Bis{μ-[4-(1,3-benzothiazol-2-yl)phenyl]methanethiolato-κ4S,S′:S,S′}bis[tricarbonyliron(I)](Fe—Fe)
title_sort bis{μ-[4-(1,3-benzothiazol-2-yl)phenyl]methanethiolato-κ4s,s′:s,s′}bis[tricarbonyliron(i)](fe—fe)
publisher International Union of Crystallography
series Acta Crystallographica Section E
issn 1600-5368
publishDate 2012-03-01
description The title compound, [Fe2(C14H10NS2)2(CO)6], was synthesized as a structural and biochemical model for the active site of [FeFe]-hydrogenase. The bond lengths (Fe—Fe, Fe—S and Fe—C) and angles (C—Fe—Fe and Fe—S—Fe) are within expected ranges. The S...S distance [2.9069 (12) Å] and the dihedral angle between two Fe—S—Fe planes [78.5 (3)°] of the butterfly-shaped Fe2S2 core are enlarged compared with related bridged dithiolate diiron analogues. The calculated 4-benzothiazolebenzyl best planes are almost parallel [dihedral angle = 3.7 (7)°].
url http://scripts.iucr.org/cgi-bin/paper?S1600536812007581
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AT qingchengliang bisamp956413benzothiazol2ylphenylmethanethiolatoamp9544ssamp8242ssamp8242bistricarbonylironifeamp8212fe
AT shanggao bisamp956413benzothiazol2ylphenylmethanethiolatoamp9544ssamp8242ssamp8242bistricarbonylironifeamp8212fe
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