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[?-3-(Methyl-sulfan-yl)benzene-1,2-di-thiol-ato-1:2?(4) S,S':S,S']bis-[tri-carbonyl-iron(I)].

ABSTRACT: The title compound, [Fe2(C7H6S3)(CO)6], was prepared as a biomimic for the active site of [FeFe]-hydrogenases. The central Fe2S2 core is in a butterfly conformation and each Fe(I) atom has a pseudo-square-pyramidal coordination by three O atoms and two S atoms. The Fe-Fe distance is 2.471?(2)?Å and the dihedral angle between the two Fe-S-Fe planes is 78.96?(7)°. The least-squares plane through the -S(C7H6S)S- bridge nearly bis-ects the mol-ecular structure: except for the two Fe(CO)3 units, all atoms are in this plane with an average deviation from the plane of 0.028?(3)?Å. In the crystal, the mol-ecules are linked into chains along [001] by C-H??(arene) inter-actions.

SUBMITTER: Yang Y 

PROVIDER: S-EPMC3647810 | biostudies-other | 2013 May

REPOSITORIES: biostudies-other

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[μ-3-(Methyl-sulfan-yl)benzene-1,2-di-thiol-ato-1:2κ(4) S,S':S,S']bis-[tri-carbonyl-iron(I)].

Yang Yong Y   Wang Ning N   Chen Lin L  

Acta crystallographica. Section E, Structure reports online 20130413 Pt 5

The title compound, [Fe2(C7H6S3)(CO)6], was prepared as a biomimic for the active site of [FeFe]-hydrogenases. The central Fe2S2 core is in a butterfly conformation and each Fe(I) atom has a pseudo-square-pyramidal coordination by three O atoms and two S atoms. The Fe-Fe distance is 2.471 (2) Å and the dihedral angle between the two Fe-S-Fe planes is 78.96 (7)°. The least-squares plane through the -S(C7H6S)S- bridge nearly bis-ects the mol-ecular structure: except for the two Fe(CO)3 units, all  ...[more]