An enhanced set of displacement parameter restraints in CRYSTALS (P. Parois, J. Arnold and R.I. Cooper)

Jun 242018
 

Journal of Applied Crystallography, 2018, 51, 1059-1068. [ doi: 10.1107/S1600576718007100 ]

The implementation and use of a set of new displacement parameter restraints is described. Anisotropic displacement parameters account for a large proportion of the parameters in a crystallographic refinement, but very few restraints for conveniently controlling their values have been implemented in standard crystallographic refinement programs.