{μ-2-[4-(1,3-Benzothia­zol-2-yl)phen­yl]-2-aza­propane-1,3-dithiol­ato-κ⁴S,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-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.

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

The title compound, [Fe₂(C₁₆H₁₄N₂S₃)(CO)₆], was prepared as the biomimetic model for the active site of iron-only hydrogenase. The structure is similar to the diiron subsite of the iron-only hydrogenase active site, and contains a diiron-aza­dithiol­ate moiety in which a boat six-membered ring is fused with a chair six-membered ring. The substituted benzyl group attached to the bridging N atom resides in an equatorial position. The sum of the C—N—C angles around this N atom [331.9 (12)°] indicates sp³ hybridization.

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

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)°].