{μ-2-[4-(1,3-Benzothia­zol-2-yl)phen­yl]-2-aza­propane-1,3-dithiol­ato-κ4 S,S′:S,S′}bis­[tricarbonyl­iron(I)]

{μ-2-[4-(1,3-Benzothia­zol-2-yl)phen­yl]-2-aza­propane-1,3-dithiol­ato-κ4 S,S′:S,S′}bis­[tricarbonyl­iron(I)]

The title compound, [Fe2(C15H12N2S3)(CO)6], was prepared as an aza­dithiol­atodiiron model for the active site of [FeFe]-hydrogenase. The Fe2S2 core adopts a butterfly shape, with each metal having a pseudo square-pyramidal geometry. The N-substituted aza­dithiol­ate is μ2-κ4 S,S′:S,S′-coordinated t...

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Bibliographic Details
Main Authors: Gao, Shang, Duan, Qian, Jiang, Da-yong
Format: Online
Language:English
Published: International Union of Crystallography 2012
Online Access:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3297217/
Description
Summary:The title compound, [Fe2(C15H12N2S3)(CO)6], was prepared as an aza­dithiol­atodiiron model for the active site of [FeFe]-hydrogenase. The Fe2S2 core adopts a butterfly shape, with each metal having a pseudo square-pyramidal geometry. The N-substituted aza­dithiol­ate is μ2-κ4 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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