Research Article: {μ-2-[4-(1,3-Benzothia­zol-2-yl)phen­yl]-2-aza­propane-1,3-dithiol­ato-κ4S,S′:S,S′}bis­[tricarbonyl­iron(I)]

Date Published: March 01, 2012

Publisher: International Union of Crystallography

Author(s): Shang Gao, Qian Duan, Da-yong Jiang.


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-κ4S,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 sp2-hybridization.

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For reviews of hydrogenases, see: Cammack (1999 ▶); Evans & Pickett (2003 ▶). For the synthesis and structures of models for the active site of Fe-only hydrogenases, see: Lawrence et al. (2001 ▶); Song et al. (2005 ▶); Liu & Xiao (2011 ▶); Yin et al. (2011 ▶); For structures of Fe-only hydrogenases, see: Nicolet et al. (1999 ▶); Peters et al. (1998 ▶).