Direct Methods Optimised for Solving Crystal Structure by Powder Diffraction Data: Limits, Strategies, and Prospects

The ab-initio crystal structure solution by powder diffraction data requires great efforts because of the collapse of the experimental information onto the one dimensional 2θ axis of the pattern. Different strategies will be described aiming at improving the process of extraction of the integrated i...

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Autores principales: Altomare, Angela, Giacovazzo, Carmelo, Moliterni, Anna Grazia Giuseppina, Rizzi, Rosanna
Formato: Online Artículo Texto
Lenguaje:English
Publicado: [Gaithersburg, MD] : U.S. Dept. of Commerce, National Institute of Standards and Technology 2004
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4849617/
https://www.ncbi.nlm.nih.gov/pubmed/27366601
http://dx.doi.org/10.6028/jres.109.009
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author Altomare, Angela
Giacovazzo, Carmelo
Moliterni, Anna Grazia Giuseppina
Rizzi, Rosanna
author_facet Altomare, Angela
Giacovazzo, Carmelo
Moliterni, Anna Grazia Giuseppina
Rizzi, Rosanna
author_sort Altomare, Angela
collection PubMed
description The ab-initio crystal structure solution by powder diffraction data requires great efforts because of the collapse of the experimental information onto the one dimensional 2θ axis of the pattern. Different strategies will be described aiming at improving the process of extraction of the integrated intensities from the experimental pattern in order to make more straightforward the structure solution process by direct methods. Particular attention will be devoted to the EXPO program. Some of its performance will be analysed and results will be shown.
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spelling pubmed-48496172016-06-30 Direct Methods Optimised for Solving Crystal Structure by Powder Diffraction Data: Limits, Strategies, and Prospects Altomare, Angela Giacovazzo, Carmelo Moliterni, Anna Grazia Giuseppina Rizzi, Rosanna J Res Natl Inst Stand Technol Article The ab-initio crystal structure solution by powder diffraction data requires great efforts because of the collapse of the experimental information onto the one dimensional 2θ axis of the pattern. Different strategies will be described aiming at improving the process of extraction of the integrated intensities from the experimental pattern in order to make more straightforward the structure solution process by direct methods. Particular attention will be devoted to the EXPO program. Some of its performance will be analysed and results will be shown. [Gaithersburg, MD] : U.S. Dept. of Commerce, National Institute of Standards and Technology 2004 2004-02-01 /pmc/articles/PMC4849617/ /pubmed/27366601 http://dx.doi.org/10.6028/jres.109.009 Text en https://creativecommons.org/publicdomain/zero/1.0/ The Journal of Research of the National Institute of Standards and Technology is a publication of the U.S. Government. The papers are in the public domain and are not subject to copyright in the United States. Articles from J Res may contain photographs or illustrations copyrighted by other commercial organizations or individuals that may not be used without obtaining prior approval from the holder of the copyright.
spellingShingle Article
Altomare, Angela
Giacovazzo, Carmelo
Moliterni, Anna Grazia Giuseppina
Rizzi, Rosanna
Direct Methods Optimised for Solving Crystal Structure by Powder Diffraction Data: Limits, Strategies, and Prospects
title Direct Methods Optimised for Solving Crystal Structure by Powder Diffraction Data: Limits, Strategies, and Prospects
title_full Direct Methods Optimised for Solving Crystal Structure by Powder Diffraction Data: Limits, Strategies, and Prospects
title_fullStr Direct Methods Optimised for Solving Crystal Structure by Powder Diffraction Data: Limits, Strategies, and Prospects
title_full_unstemmed Direct Methods Optimised for Solving Crystal Structure by Powder Diffraction Data: Limits, Strategies, and Prospects
title_short Direct Methods Optimised for Solving Crystal Structure by Powder Diffraction Data: Limits, Strategies, and Prospects
title_sort direct methods optimised for solving crystal structure by powder diffraction data: limits, strategies, and prospects
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4849617/
https://www.ncbi.nlm.nih.gov/pubmed/27366601
http://dx.doi.org/10.6028/jres.109.009
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