Direkt zum Inhalt

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 und Bodensteiner, Michael (2025) SISYPHOS: An automatic procedure for the serial refinement of single-crystal diffraction data in Olex2. Structural Dynamics 12 (5).

Veröffentlichungsdatum dieses Volltextes: 03 Nov 2025 10:25
Artikel
DOI zum Zitieren dieses Dokuments: 10.5283/epub.78055


Zusammenfassung

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.



Beteiligte Einrichtungen


Details

DokumentenartArtikel
Titel eines Journals oder einer ZeitschriftStructural Dynamics
Verlag:AIP Publishing (AIP)
Band:12
Nummer des Zeitschriftenheftes oder des Kapitels:5
Datum3 Oktober 2025
InstitutionenChemie und Pharmazie > Institut für Pharmazie
Identifikationsnummer
WertTyp
10.1063/4.0000784DOI
Stichwörter / KeywordsQuantum chemical calculations, Data processing, Graphical user interface, Diffractometers, Electron diffraction, Radiation damage, Synchrotrons, Crystallography, X-ray diffraction
Dewey-Dezimal-Klassifikation500 Naturwissenschaften und Mathematik > 540 Chemie
StatusVeröffentlicht
BegutachtetJa, diese Version wurde begutachtet
An der Universität Regensburg entstandenJa
URN der UB Regensburgurn:nbn:de:bvb:355-epub-780553
Dokumenten-ID78055

Bibliographische Daten exportieren

Nur für Besitzer und Autoren: Kontrollseite des Eintrags

nach oben