Zref allows you to perform two types of calculations from single-crystal diffraction measurements, in order to determine unit-cell parameters. If you have centred reflections in 8 positions on the diffractometer with the zref command in the Single software, the final omega profiles are stored in an rfl file. The reflection profiles stored in that file can then be examined by the WinIntegrStp program, refitted automatically, and the ideal peak positions and cell parameters can be determined. If you have problems with peak shapes, the automated process will fail. If this happens, you can fit and integrate the peaks by hand in WinIntegrStp and save the fitted positions in an integrated data or int file. Then, read the int file in to this program, where you can determine the corrected peak positions by the 8-position method, and refine the unit-cell parameters. The program will also read mat files generated by Single so that you can perform least-squares on the peak list without starting Single.
Comments not found