OMNIBUS: a program for reduction, modelling and viewing X-ray single-crystal data from various four-circle diffractometers

Abstract

OMNIBUSis a new, revised, extended and refined version of theDATPROC9program [Gałdecka (1999).J. Appl. Cryst.32, 827–832]. The basic aim of the program is to process the step-scan-measured Bragg reflections recorded on a single-crystal diffractometer to obtain aname.hkl collection of intensities for crystal structure determination. The task may be realised byOMNIBUSwith various methods, from simple ones to more sophisticated ones, based on the learnt-profile idea. Another aim that may be realised with the program is the inspection of intensity plots of the measured profiles and, for the data modelling methods, their models. The novelty of the program, in relation to its former version, lies in a new `symmetric' profile modelling method, the use of a common background model, the possibility of optimization of the width of the profile range, a wider selection of options for the calculations [available to the user in the program menu(s)] and the compatibility of the program with data from various single-crystal diffractometers (KM4-Kuma Diffraction, P3 of Siemens, CAD, Nicolet and Stoe). Special attention is paid to the data modelling, which may be observed on the screen during the calculations and analysed afterwards, based on special report files, which can for some users be treated as a task in itself.