Functionalization of a diacetylene on the mixed-chalcogenide compound fe2(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 = 97.23(2)-degrees, V = 771(3) angstrom3, Z = 2, R = 5.6%, R(w) = 6.8%. Molecular 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 form, and the formation of the experimentally found isomer has been rationalized