Meurer, Florian and Kleemiss, Florian and Hischa, Birgit and Brux, Daniel and Koch, Ann-Cathrin and Bodensteiner, Michael (2025) SISYPHOS: An automatic procedure for the serial refinement of single-crystal diffraction data in Olex2. STRUCTURAL DYNAMICS-US, 12 (5): 054102. ISSN 2329-7778
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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. (c) 2025 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution-NonCommercial 4.0 International (CC BY-NC) license (https://creativecommons.org/licenses/by-nc/4.0/). https://doi.org/10.1063/4.0000784
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | RADIATION |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Anorganische Chemie |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 11 Aug 2026 07:56 |
| Last Modified: | 11 Aug 2026 07:56 |
| URI: | https://pred.uni-regensburg.de/id/eprint/66425 |
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