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DatoValore
TitlePeak labelling in electron density maps from powder data: the use of crystal chemical information
AbstractDirect methods applied to powder diffraction data often provide electron density maps of which the quality is usually affected by sistematic and/or random phase errors, by amplitude truncation effects in the series representation of the electron density, etc. The frequent incorrect labelling of the peaks can strongly affect the efficiency of the procedures used for crystal structure refinement. For example, the success of alternative techniques, such as POLPO [Altomare et al.(2000). J. Appl. Cryst. 33, 1305-1310], requires that all the heavy atoms be positioned and exactly labelled.
SourceJournal of applied crystallography 35, pp. 21–27
Keywordslabellingpowderdiffractionprior informationdirect method
JournalJournal of applied crystallography
EditorMunksgaard,, Copenhagen, Danimarca
Year2002
TypeArticolo in rivista
AuthorsAltomare A.1, Giacovazzo C.2,Ianigro M.1, Moliterni A.G.G.1, Rizzi R.1
Text167434 2002 labelling powder diffraction prior information direct method Peak labelling in electron density maps from powder data the use of crystal chemical information Altomare A.1, Giacovazzo C.2,Ianigro M.1, Moliterni A.G.G.1, Rizzi R.1 1 CNR IC 2 CNR IC, UNIBA Direct methods applied to powder diffraction data often provide electron density maps of which the quality is usually affected by sistematic and/or random phase errors, by amplitude truncation effects in the series representation of the electron density, etc. The frequent incorrect labelling of the peaks can strongly affect the efficiency of the procedures used for crystal structure refinement. For example, the success of alternative techniques, such as POLPO Altomare et al. 2000 . J. Appl. Cryst. 33, 1305 1310 , requires that all the heavy atoms be positioned and exactly labelled. 35 Published version La procedura di peak labelling e’ stata introdotta nel programma EXPO 1 , un pacchetto softwar per la soluzione di strutture cristalline da dati di diffrazione da polveri largamente utilizzato dalla comunita scientifica mondiale e con in citation index pari a 121. La procedura e stata applicata ad una serie di strutture test ed e risultata capace di attribuire correttamente la specie atomica anche ad atomi con bassa intensita di picco. 1 Altomare, A. et al. 1999 . J. Appl. Cryst. 32, 339 340 Articolo in rivista Munksgaard, 0021 8898 Journal of applied crystallography Journal of applied crystallography J. appl. crystallogr. Journal of applied crystallography. massimo.ianigro IANIGRO MASSIMO