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SISYPHOS: An automatic procedure for the serial refinement of single-crystal diffraction data in Olex2
Meurer, Florian
, Kleemiss, Florian
, Hischa, Birgit, Brüx, Daniel, Koch, Ann-Cathrin and Bodensteiner, Michael
(2025)
SISYPHOS: An automatic procedure for the serial refinement of single-crystal diffraction data in Olex2.
Structural Dynamics 12 (5).
Date of publication of this fulltext: 03 Nov 2025 10:25
Article
DOI to cite this document: 10.5283/epub.78055
Abstract
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) ...
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.
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Details
| Item type | Article | ||||
| Journal or Publication Title | Structural Dynamics | ||||
| Publisher: | AIP Publishing (AIP) | ||||
|---|---|---|---|---|---|
| Volume: | 12 | ||||
| Number of Issue or Book Chapter: | 5 | ||||
| Date | 3 October 2025 | ||||
| Institutions | Chemistry and Pharmacy > Institute of Pharmacy | ||||
| Identification Number |
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| Keywords | Quantum chemical calculations, Data processing, Graphical user interface, Diffractometers, Electron diffraction, Radiation damage, Synchrotrons, Crystallography, X-ray diffraction | ||||
| Dewey Decimal Classification | 500 Science > 540 Chemistry & allied sciences | ||||
| Status | Published | ||||
| Refereed | Yes, this version has been refereed | ||||
| Created at the University of Regensburg | Yes | ||||
| URN of the UB Regensburg | urn:nbn:de:bvb:355-epub-780553 | ||||
| Item ID | 78055 |
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