Estimated H-atom anisotropic displacement parameters: a comparison between different methods and with neutron diffraction results

Acta Cryst. (2008). A64, 465–475 (doi.org/10.1107/S010876730801341X)

X-ray charge-density studies are increasingly being used to obtain quantitative information about chemical bonding and properties of molecules in the solid state. Most of these studies rely on accurate estimation of H-atom anisotropic displacement parameters (ADPs). Comparison of three different estimation approaches with each other and with neutron diffraction results demonstrated that all approaches are capable of giving accurate H-atom ADPs. Several benchmark systems were used to revise the web server http://shade.ki.ku.dk, and the SHADE approach is recommended as a routine procedure.

Parthapratim Munshi, Anders Ø. Madsen, Mark A. Spackman, Sine Larsen and Riccardo Destro