Yell: a computer program for diffuse scattering analysis via three-dimensional delta pair distribution function refinement

The computer program Yell for analyzing diffuse scattering via the three-dimensional delta pair distribution function approach is presented. The program allows flexible and efficient modeling of disorder in single crystals.

Experimental uncertainties of three-dimensional pair distribution function investigations exemplified on the diffuse scattering from a tris-tert-butyl-1,3,5-benzene tricarboxamide single crystal

The impact of experimental uncertainties on the results of three-dimensional pair distribution function refinements is discussed for the example of the disordered crystal structure of tris-tert-butyl-1,3,5-benzene tricarboxamide. It is shown that quantitative short-range order information can be obtained with high accuracy if systematic errors are carefully accounted for.