X-ray molecular structures of Mn(CO)5(O2CCF3) and Mn(CO)3(C5H5N)2(O2CCF3)
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The role of the effective charge of the metal atom in determining the bond lengths of the carboxyl group in a MOC(O)R group has been elucidated by preparing and structurally characterizing the compounds Mn(CO)5O2CCF3 (1) and Mn-(CO)3(C5H5N)2O2CCF3 (2). their structures have been determined by three-dimensional, single-crystal X-ray diffraction methods. Crystal data are as follows. 1: monoclinic space group, P21/n, a = 6.927 (2) Å, b = 13.454 (4) Å, c = 11.603 (3) Å, β = 92.11 (2)°, V= 1080.7 (8) Å1 23, Z = 4. 2: monoclinic space group, P2Jc, a = 12.615 (2) Å, b = 8.512 (2) Å, c = 15.940 (2) Å, β = 96.761 (9)°, V = 1703 (1) Å3, Z = 4. The structures were refined by conventional full-matrix least-squares techniques to final discrepancy indices of R1 = 0.038 and R2 = 0.048 for 1 (for 1195 observed data) and R1 = 0.068 and R2 = 0.072 for 2 (for 1216 observed data). The principal structural features of interest are a short trans M-C(O) bond distance and normal (M)O-C and C=O bond lengths for the 02CCF3 ligand in 1 and essentially equivalent (M)O-C and C=O bond lengths in 2. © 1981, American Chemical Society. All rights reserved.
author list (cited authors)
Cotton, F. A., Darensbourg, D. J., & Kolthammer, B.