Acta Crystallographica Section E (Mar 2012)

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

  • Qian Duan,
  • Qing-cheng Liang,
  • Shang Gao,
  • Da-yong Jiang

DOI
https://doi.org/10.1107/S1600536812007581
Journal volume & issue
Vol. 68, no. 3
pp. m330 – m330

Abstract

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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)°].