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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 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.
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Details
| Dokumentenart | Artikel | ||||
| Titel eines Journals oder einer Zeitschrift | Structural Dynamics | ||||
| Verlag: | AIP Publishing (AIP) | ||||
|---|---|---|---|---|---|
| Band: | 12 | ||||
| Nummer des Zeitschriftenheftes oder des Kapitels: | 5 | ||||
| Datum | 3 Oktober 2025 | ||||
| Institutionen | Chemie und Pharmazie > Institut für Pharmazie | ||||
| Identifikationsnummer |
| ||||
| Stichwörter / Keywords | Quantum chemical calculations, Data processing, Graphical user interface, Diffractometers, Electron diffraction, Radiation damage, Synchrotrons, Crystallography, X-ray diffraction | ||||
| Dewey-Dezimal-Klassifikation | 500 Naturwissenschaften und Mathematik > 540 Chemie | ||||
| Status | Veröffentlicht | ||||
| Begutachtet | Ja, diese Version wurde begutachtet | ||||
| An der Universität Regensburg entstanden | Ja | ||||
| URN der UB Regensburg | urn:nbn:de:bvb:355-epub-780553 | ||||
| Dokumenten-ID | 78055 |
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