<i>SHADE</i>web server for estimation of hydrogen anisotropic displacement parameters

Abstract

The SHADE web server estimates anisotropic displacement parameters for hydrogen atoms by combining a rigid-body analysis of the non-hydrogen-atom anisotropic displacement parameters (ADPs) with a contribution from internal atomic motion. The contributions from internal mean square displacements are based on a previously compiled database derived from analysis of neutron diffraction experiments. The estimated hydrogen-atom ADPs can be used as fixed parameters in advanced applications of high-resolution X-ray diffraction, such as electron density studies using multipole modelling. The resulting electron density models have been shown to be in excellent agreement with reference models based on atomic motion derived from neutron diffraction experiments.