Acta Crystallographica Section E

Structure Reports Online

Volume 69, Part 5 (May 2013)


metal-organic compounds



vn2067 scheme

Acta Cryst. (2013). E69, m269-m270    [ doi:10.1107/S1600536813009860 ]

[[mu]-3-(Methylsulfanyl)benzene-1,2-dithiolato-1:2[kappa]4S,S':S,S']bis[tricarbonyliron(I)]

Y. Yang, N. Wang and L. Chen

Abstract: The title compound, [Fe2(C7H6S3)(CO)6], was prepared as a biomimic for the active site of [FeFe]-hydrogenases. The central Fe2S2 core is in a butterfly conformation and each FeI atom has a pseudo-square-pyramidal coordination by three O atoms and two S atoms. The Fe-Fe distance is 2.471 (2) Å and the dihedral angle between the two Fe-S-Fe planes is 78.96 (7)°. The least-squares plane through the -S(C7H6S)S- bridge nearly bisects the molecular structure: except for the two Fe(CO)3 units, all atoms are in this plane with an average deviation from the plane of 0.028 (3) Å. In the crystal, the molecules are linked into chains along [001] by C-H...[pi](arene) interactions.


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