Proton exchange in the base-catalyzed ammoniation of the trans-dichlorotetraamminecobalt(III) cation

Abstract

The position of the Mo atom was determined by direct methods. All the remaining non-hydrogen atoms were located by structure factor calculations and difference electron density maps. The structure was refined by full-matrix least-square techniques, minimizing the function E*v(|F0| -|FC|)1 2 with w = 4F02 4/[V(F02) + (pF02)2], where p was set equal to 0.03. Hydrogen atoms were included as fixed contributions at idealized coordinates in the final cycles of refinement. Refinement of the model with anisotropic thermal parameters for Mo, NI, N2, SI, S2, 01, and 02 resulted in Rx = || 0| -|FC||/£|F0| = 0.074 and R2 = [X>(|F0| -|Fc|)2/EwF02]V2 = 0.058. The "goodness of fit" E>v(|F0| -|Fc|)2/(nm)]1/2 = 1.569, where n is the number of data (2355) and m is the number of variables (204). Atomic coordinates are given in Table V; anisotropic thermal parameters and values of |F0| and |FC| are available as supplementary data.