Spectroscopic and crystallographic evidence for the N-protonated FeIFeI azadithiolate complex related to the active site of Fe-only hydrogenases

Abstract
The complex [{(μ-SCH2)2N(CH2C6H4-2-Br)}Fe2(CO)6] and its N-protonated species, as structural models of the Fe-only hydrogenase active site, were identified spectroscopically and crystallographically, and their molecular structures show the 0.04–0.1 Å lengthening of the three N–C bonds and an intramolecular HBr contact (2.82 Å) in the crystalline state of the N-protonated species.

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