Refinement

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:

• Absolute Structure Determination

  Absolute structure is a vital field of research in modern crystallography.  It has great significance to the department as a lot of asymmetric synthesis is done in Oxford and determining the absolute configuration of final products is often key.  Thus, in recent years we have found our interest in this area has grown and we have significantly increased our involvement in this field.

• Crystallographic Computing

  Chem. Cryst. has a very long history of involvement in Crystallographic Computing, dating back to the 1970s and earlier. The primary result of this research is the highly regarded software CRYSTALS.

  In 2005 Chem. Cryst. was joint recipient of an EPSRC funded grant, Age Concern: Crystallographic Software of the Future. A lot of work has come out of this directly and indirectly. One of the key products developed in Oxford by Mustapha Sadki is the Small Molecule ToolKit or SMTK. SMTK is a new library for crystallographic modelling and Read more …

• CRYSTALS