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

Date Published: March 01, 2012

Publisher: International Union of Crystallography

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


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)°].

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For general background to [FeFe] hydrogenases, see: Cammack (1999 ▶); Evans & Pickett (2003 ▶); Peters et al. (1998 ▶); Nicolet et al. (1999 ▶); Si et al. (2008 ▶). For related structures and comparative geometric data, see: Tard & Pickett (2009 ▶). For the ligand synthesis, see: Palmer et al. (1971 ▶); Yoshino et al. (1986 ▶).