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Meurer, Florian ; Kleemiss, Florian ; Hischa, Birgit ; Brüx, Daniel ; Koch, Ann-Cathrin ; Bodensteiner, Michael

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.



Involved Institutions


Details

Item typeArticle
Journal or Publication TitleStructural Dynamics
Publisher:AIP Publishing (AIP)
Volume:12
Number of Issue or Book Chapter:5
Date3 October 2025
InstitutionsChemistry and Pharmacy > Institute of Pharmacy
Identification Number
ValueType
10.1063/4.0000784DOI
KeywordsQuantum chemical calculations, Data processing, Graphical user interface, Diffractometers, Electron diffraction, Radiation damage, Synchrotrons, Crystallography, X-ray diffraction
Dewey Decimal Classification500 Science > 540 Chemistry & allied sciences
StatusPublished
RefereedYes, this version has been refereed
Created at the University of RegensburgYes
URN of the UB Regensburgurn:nbn:de:bvb:355-epub-780553
Item ID78055

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