Received 22 March 2013
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  by C-H(arene) interactions.
For general background to [FeFe]-hydrogenases, see: Capon et al. (2009); Tard & Pickett (2009). For the crystal structure of the natural enzyme, see: Peters et al. (1998); Nicolet et al. (1999). For related structures and the synthesis, see: Maiolo et al. (1981); Wang et al. (2005); Dong et al. (2006).
Data collection: APEX2 (Bruker, 2007); cell refinement: SAINT-Plus (Bruker, 2007); data reduction: SAINT-Plus; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: SHELXTL (Sheldrick, 2008); software used to prepare material for publication: SHELXL97.
Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: VN2067 ).
We are grateful to the Chinese National Natural Science Foundation (grant No. 21101057), the Doctoral Fund of Henan University of Technology (No. 2009BS053) and the Science Foundation of the Education Department of Henan Province (No. 2011B150006) for support.
Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.
Bruker (2007). SAINT-Plus and APEX2. Bruker AXS Inc., Madison, Wisconsin, USA.
Capon, J.-F., Gloaguen, F., Pétillon, F. Y., Schollhammer, P. & Talarmin, J. (2009). Coord. Chem. Rev. 253, 1476-1494.
Dong, W., Wang, M., Liu, X., Jin, K., Li, G., Wang, F. & Sun, L. (2006). Chem. Commun. pp. 305-307.
Maiolo, F., Testaferri, L., Tiecco, M. & Tingoli, M. (1981). J. Org. Chem. 46, 3070-3073.
Nicolet, Y., Piras, C., Legrand, P., Hatchikian, C. E. & Fontecilla-Camps, J. C. (1999). Structure, 7, 13-23.
Peters, J. W., Lanzilotta, W. N., Lemon, B. J. & Seefeldt, L. C. (1998). Science 282, 1853-1858.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
Tard, C. & Pickett, C. J. (2009). Chem. Rev. 109, 2245-2274.
Wang, F., Wang, M., Liu, X., Jin, K., Dong, W., Li, G., Åkermark, B. & Sun, L. (2005). Chem. Commun. pp. 3221-3223.