Models of the active site in [NiFe]hydrogenase enzymes have proven challenging to prepare. We isolated a paramagnetic dinuclear nickel-ruthenium complex with a bridging hydrido ligand from the heterolytic cleavage of H 2 by a dinuclear NiRu aqua complex in water under ambient conditions (20°C and 1 atmosphere pressure). The structure of the hexacoordinate Ni(μ-H)Ru complex was unequivocally determined by neutron diffraction analysis, and it comes closest to an effective analog for the core structure of the proposed active form of the enzyme.
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