Goodness of fit refers to the least-squares refinement and not to the crystal. The least-squares refinement of the some data with a model with parameters that one refines to minimize the the sum of the squares of the differences between observed and calculated values is characterized by the unweighted and weighted and R factors, good ness of fit or \chi^2 values. They all give you an idea of the quality of the refinement and tell you whether the model is correct or not. All standard least-squares fit programs provide such criterion. You can refine the X-ray diffraction (single crystal or powder) data with a structure model and get these quality factors. If you have powder diffraction data then you may use GSAS or FULLPROF and these programs will give you goodness of fits. For definitions of the goodness of fit look at any standard book on X-ray crystallography or International Tables for Crystallography.
- Badges
- Science topic
- Similar topics
- Engineering
- Materials Engineering
- Powders