SISYPHOS: An automatic procedure for the serial refinement of single-crystal diffraction data in Olex2

A program for serial handling of crystallographic data is presented within Olex2. Especially for small molecule electron and x-ray diffraction, the handling of several datasets of the same structure can be tedious and prone to errors, which can affect comparability. The program SISYPHOS allows for the individual refinement of a starting model against several recorded datasets (in ".hkl" format) with adaptation to changes in the unit cell, wavelength, among other parameters. The program was tested for resonant diffraction (also known as anomalous dispersion), investigations on radiation damage, the benchmarking of different configurations for quantum crystallographic modeling, electron diffraction data, and for testing several datasets from the same measurement using various settings to identify the most suitable dataset.