Structure Refinement

Abstract

The methods described in Chapter 8 normally produce a structure solution, that is a set of atoms defined by coordinates x _i , y _i, z _i for each atom i in the asymmetric unit which describes the crystal structure reasonably well. There are, however, still substantial errors in these parameters, which arise partly from the approximations of the method of solution, partly from errors in evaluating the maxima in the Fourier synthesis, and partly, of course, from errors in the measured data.