Multipole electron-density modelling of synchrotron powder diffraction data: the case of diamond

Acta Cryst. (2010). A66, 458-469 (doi.org/10.1107/S0108767310014236)

Accurate structure factors have been extracted from synchrotron powder diffraction data measured on crystalline diamond. A multipole-model division of overlapping reflection intensities is introduced to limit the spherical-atom bias of conventional Rietveld refinement models. The structure factors are subsequently used for multipole electron-density modelling and a detailed comparison is made with results from ab initio theory. The high quality of the data facilitates a demonstration of the correlation between electron density and thermal parameters even for light atoms.