RESTRAINED REFINEMENT AND RESULTS ANALYSIS FOR INCOMMENSURATE CRYSTAL-STRUCTURES

Restraint equations suitable for incommensurate (IC) structure refinement by least squares are defined. Other quantities used in the final results analysis are reviewed. The main purpose of such a restrained refinement is to prevent high local variations of sterochemical parameters (e.g. bond lengths and/or angles), leaving the corresponding average values to be refined. The method is a natural generalization of that commonly used for commensurate structures and in some cases does not require user-supplied parameters.