Software and methods for precise X-ray analysis

Abstract

The software package PPXA (programs for precise X‐ray analysis) is described, which provides crystallographers with increased precision and reliability of the results of X‐ray analysis. The package includes programs for: testing the quality of an automatic four‐circle X‐ray diffractometer before X‐ray experiments; optimization of X‐ray diffraction experiments; preliminary processing of experimental data; precise structure analysis up to electron density distribution. The programs for diffractometer testing allow the experimenter to check the stability and precision of the instrument, the homogeneity of the X‐ray beam and the detector sensitivity. The programs for preliminary data processing include: corrections for absorption, taking into account the intensity distribution in the X‐ray beam cross section; correction or elimination of the simultaneous reflection effect; background subtraction, correcting the effects of the scan‐interval cut‐off; correction for thermal diffuse scattering (TDS) for crystals in cases of both known and unknown elasticity constants. The programs for precise crystal structure refinement include options for the determination of primary‐ and secondary‐extinction parameters, atomic coordinates, thermal‐vibration parameters in harmonic and anharmonic approximations, occupation of atomic positions, atom‐core and valence‐shell occupation parameters. The programs were written for a MicroVAX‐II computer with a VAX/VMS operating system and designed to work with CAD‐4 diffractometers and the SDP‐Plus software package. A suitable dialogue with a menu system and detailed user's instructions are available.

CRYSTALSenhancements: refinement of atoms continuously disordered along a line, on a ring or on the surface of a sphere

“…Programs have been designed and developed for local use (Chernyshev et al, 1992;Zlokazov & Chernyshev, 1992) which replace the point atom and its associated form factor and a.d.p. 's by a representation in which an atom or group of atoms are replaced by a simple geometrical shape.…”