Profile fitting intergration of single crystal diffraction data

Profile-fìtting methods have received great attention in the area of structure analysis from powder diffraction data. Although the use of profile fitting for the reliable extraction of integrated intensities from singlecrystal diffraction data, has long been proposed in the literature, a' limited number of applications and tests of the method have been perfonned on single-crystal X-ray or neutron diffraction profiles. The profìle-fìtting technique is bere employed lo extraet integrated intensities from tW0 troublesome data sets of single-crystal, diffraction profìles, one affected by multiple scattering effects (X-ray) and the other showing scano truncation (neutrons). It is sbown that the proposed implementation of the profile-fìtting procedure bas great advantages in producing reliable integrated intensities compared with conventional integration methods. Furthermore, during the data precessìng, any anomalous diffraction profile is easily detected and proper analysis of instrumental background and scan-trnncation effects is performed. The method thus allows effective evaluation of the quality of the treated data set. It is proposed that the profìle-fitting tecbnique for the extraction of singlecrystal integrated intensities be used routinely when diffraction data of superior quality are neéded for crystal structure analysis.