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

Shang Gao; Da-Yong Jiang; Qing-Cheng Liang; Qian Duan

doi:10.1107/S1600536812007581

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

Acta Crystallogr Sect E Struct Rep Online. 2012 Mar 1;68(Pt 3):m330. doi: 10.1107/S1600536812007581. Epub 2012 Feb 24.

Authors

Shang Gao¹, Da-Yong Jiang, Qing-Cheng Liang, Qian Duan

Affiliation

¹ School of Materials Science and Engineering, Changchun University of Science and Technology, No. 7989 Weixing Road, Changchun 130022, People's Republic of China.

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)°].