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
Inglese
DAVID W.I.F., SHANKLAND K., MCCUSKER L.B., BAERLOCHER C.
Structure Determination from Powder Diffraction Data
190
201
12
0-19-850091-2
Sì, ma tipo non specificato
Direct methods
EXPO
intensity extraction
Patterson information
Il volume è stato ripubblicato nel 2006: Print ISBN-13: 9780199205530. Il volume è stato pubblicato in versione ONLINE (Oxford Scholarship Online) nel 2010: DOI:10.1093/acprof:oso/9780199205530.001.0001.
9
02 Contributo in Volume::02.01 Contributo in volume (Capitolo o Saggio)
268
none
Giacovazzo, C; Altomare, A; Burla, Mc; Carrozzini, B; Cascarano, Gl; Guagliardi, A; Moliterni, Agg; Polidori, G; Rizzi, R
info:eu-repo/semantics/bookPart
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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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