This chapter focuses on the performance of a particular software package, EXPO, against a wide range of test datasets. In EXPO, the intensity extraction and Direct methods stages are intimately linked to help overcome the reflection overlap problem. Various strategies, such as calculating Patterson information in real space to provide additional input to the extraction stage, are outlined and their beneficial effects in terms of improving the quality of the extracted intensities are listed. A short list of the main pitfalls that a Direct methods user has to avoid when using powder data is also provided.

Direct Methods in powder diffraction - applications

GIACOVAZZO C;ALTOMARE A;CARROZZINI B;CASCARANO GL;GUAGLIARDI A;RIZZI R
2002

Abstract

This chapter focuses on the performance of a particular software package, EXPO, against a wide range of test datasets. In EXPO, the intensity extraction and Direct methods stages are intimately linked to help overcome the reflection overlap problem. Various strategies, such as calculating Patterson information in real space to provide additional input to the extraction stage, are outlined and their beneficial effects in terms of improving the quality of the extracted intensities are listed. A short list of the main pitfalls that a Direct methods user has to avoid when using powder data is also provided.
2002
Istituto di Cristallografia - IC
0-19-850091-2
Direct methods
EXPO
intensity extraction
Patterson information
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/20.500.14243/141775
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