<i>FINAX</i>: a computer program for correcting diffraction angles, refining cell parameters and calculating powder patterns

Abstract

A computer program is described, whose purpose is the refinement of cell parameters from X-ray or neutron diffraction data. It is of particular use when working with powder diffraction patterns, as it has the possibility of ( a ) correcting the measured diffraction angles from reference reflections and of ( b ) calculating a theoretical powder diffractogram, including intensities. A minimum of crystallographic information has to be given and input is partially in free format. E.s.d.'s in cell parameters, as well as in the volume, are calculated. It handles α 1 − α 2 splitting and calculates, apart from the theoretical line positions, also a more realistic position of where to expect a given reflection on the film.