Least-squares refinement has traditionally been a strong research field in Chem. Cryst., with developments in this area being programmed into CRYSTALS.
The laboratory has long been recognised as having expertise in dealing with difficult refinement as well as developing and implementing new and novel techniques. Some examples of these include twinning; geometry restraints; weighting schemes; pseudosymmetry, atomic displacement parameters, absolute configuration; hydrogen atom location, etc.
Principal research projects include: