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Bis{?-[4-(1,3-benzothia-zol-2-yl)phen-yl]methane-thiol-ato-?S,S':S,S'}bis-[tricarbonyl-iron(I)](Fe-Fe).

ABSTRACT: The title compound, [Fe(2)(C(14)H(10)NS(2))(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 Fe(2)S(2) core are enlarged compared with related bridged dithiol-ate diiron analogues. The calculated 4-benzothia-zolebenzyl best planes are almost parallel [dihedral angle = 3.7?(7)°].

SUBMITTER: Gao S

PROVIDER: S-EPMC3297275 | biostudies-literature | 2012 Mar

REPOSITORIES: biostudies-literature

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Bis{μ-[4-(1,3-benzothia-zol-2-yl)phen-yl]methane-thiol-ato-κS,S':S,S'}bis-[tricarbonyl-iron(I)](Fe-Fe).

Gao Shang S Jiang Da-Yong DY Liang Qing-Cheng QC Duan Qian Q

Acta crystallographica. Section E, Structure reports online 20120224 Pt 3

The title compound, [Fe(2)(C(14)H(10)NS(2))(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 Fe(2)S(2) core are enlarged compared with related bridged dithiol-ate diiron analogues. The calculated 4-benzothia-zolebenzyl b ...[more]

PMID: 22412465

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