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

Area of Science:

• Crystallography
• Materials Science
• Computational Chemistry

Background:

• Handling multiple crystallographic datasets for a single structure is complex and error-prone.
• Ensuring data comparability is crucial for accurate structural analysis, especially in X-ray and electron diffraction.

Purpose of the Study:

• To introduce SISYPHOS, a novel program within Olex2 for serial crystallographic data handling.
• To facilitate the individual refinement of structural models against multiple datasets, improving accuracy and comparability.

Main Methods:

• SISYPHOS refines a starting model against multiple '.hkl' datasets.
• The program adapts to variations in unit cell, wavelength, and other experimental parameters.
• It supports serial processing of crystallographic data.

Main Results:

• SISYPHOS was successfully tested for resonant diffraction and radiation damage studies.
• The program facilitated benchmarking of quantum crystallographic modeling configurations.
• It proved effective for electron diffraction data and identifying optimal datasets from multiple measurements.

Conclusions:

• SISYPHOS offers a robust solution for managing and analyzing multiple crystallographic datasets.
• The program enhances the reliability and efficiency of crystallographic structure determination and analysis.
• It is a valuable tool for advanced applications including resonant diffraction and electron diffraction.