FUNCTIONALIZATION OF A DIACETYLENE ON THE MIXED-CHALCOGENIDE COMPOUNDFE2(CO)6(MU-STE) - STRUCTURAL CHARACTERIZATION OF (CO)6FE2(MU-SC(C-EQUIVALENT-TO-CCH3)=C(H)TE)

The room-temperature reaction of the mixed-chalcogenide complex Fe2(CO )6(mu-STe) with the diacetylene CH3C=CC=CH forms the new compound (CO) 6Fe2{mu-SC(C=CCH3)=C(H)Te}. The structure of (CO)6Fe2{mu-SC(C=CCH3)=C( H)Te} has been established by single-crystal X-ray diffraction methods : P1BAR, a = 6.587(2) angstrom, b = 10.689(3) angstrom, c = 11.067(3) angstrom, alpha = 92.74(2)-degrees, beta = 92.77(2)-degrees, gamma = 9 7.23(2)-degrees, V = 771(3) angstrom3, Z = 2, R = 5.6%, R(w) = 6.8%. M olecular orbital calculations have been performed on the four possible isomers of (CO)6Fe2{mu-SC(C=CCH3)=C(H)Te} which can be expected to fo rm, and the formation of the experimentally found isomer has been rati onalized.