Allowance for the contribution of diffuse scattering into integrated reflection intensities based on the analysis of diffraction-maximum profiles

A method is developed for evaluating the contribution of thermal diffuse scattering (TDS) to the structure factors based on the data from a diffractometric experiment with a stepwise θ/2θ scanning of peak profiles. The separation of the doublet components of the x-ray radiation is used. The method is tested on some precision experimental diffraction data. It is shown that the distribution of the TDS coefficients over the scattering angles and their temperature dependence agree with the theoretical data. The negative effect of ignoring TDS on the electron-density distribution in a crystal is illustrated on urea crystals. The corresponding complex of computer programs DISCONT is written