Optimization and evaluation of data quality for charge density studies

Optimization and evaluation of data quality for charge density studies

Criteria for the evaluation of hardware and software for the collection of charge density diffraction data are presented with examples. Evaluation of charge density studies using area detectors (based on 61 data sets) indicates that, although it is possible to obtain excellent data using such detect...

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Veröffentlicht in:Journal of applied crystallography 2008-04, Vol.41 (2), p.340-349
Hauptverfasser: Zhurov, Vladimir V., Zhurova, Elizabeth A., Pinkerton, A. Alan
Format: Artikel
Sprache:eng
Schlagworte:
area detectors
charge density
Criteria
Crystallography
Data collection
Diffraction
hardware evaluation
Optimization
software evaluation
statistical analysis of results
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Zusammenfassung:Criteria for the evaluation of hardware and software for the collection of charge density diffraction data are presented with examples. Evaluation of charge density studies using area detectors (based on 61 data sets) indicates that, although it is possible to obtain excellent data using such detectors, there are significant shortcomings which need to be addressed.
ISSN:1600-5767
0021-8898
1600-5767
DOI:10.1107/S0021889808004482