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A model compound for the active sites of Fe-only hydrogenases, [Fe2(SCH2)2N(3-PhCF3)(CO)6]2, has been synthesized and structurally characterized by single-crystal X-ray dif-fraction. It crystallizes in tetragonal, space group P43, with a = 12.6324(3), b = 12.6324(3), c = 24.0453(12) , V = 3837.1(2) 3, Z = 4, Fe4S4N2C30O12F6H16, Mr = 1062.09, Dc = 1.839 g/cm3, μ(MoKα) = 1.791 mm-1, F(000) = 2112, T = 293(2) K, Flack = 0.034(9), R = 0.0282 and wR = 0.0685 for 8148 observed reflections with I > 2σ(I). In the title compound, each FeI atom is coor-dinated by three terminal carbonyl C atoms (Fe–C: 1.783(3)～1.816(3) ), two bridging S atoms (Fe–S: 2.2609(7)～2.2757(8) ) and another Fe atom (Fe–Fe 2.5011(5) ), adopting a distorted octahedral geometry with trans angles ranging from 152.45(11) to 157.77(10)°.
A model compound for the active sites of Fe-only hydrogenases, [Fe2 (SCH2) 2N (3-PhCF3) (CO) 6] 2, has been synthesized and structurally characterized by single-crystal X-ray dif- in tetragonal space group P43 with a = 12.6324 (3) b = 12.6324 (3) c = 24.0453 (12) V = 3837.1 (2) 3 Z = 4 Fe4S4N2C30O12F6H16 Mr = 1062.09 Dc = 1.839 Flak = 0.034 (9), R = 0.0282 and wR = 0.0685 for 8148 at refs with I> g / cm3, μ (MoKα) = 1.791 mm -1, F (000) = 2112, T = 293 2σ (I). In the title compound, each FeI atom is coorodinated by three terminal carbonyl C atoms (Fe-C: 1.783 (3) ~1.816 (3) 7) ~ 2.2757 (8)) and another Fe atom (Fe-Fe 2.5011 (5)), adopting a distorted octahedral geometry with translations ranging from 152.45 (11) to 157.77 (10) °.