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L'ubomír Smrcok, M. Durík

On reliability of R_wp in structure modelling

In our previous paper on prediction of crystal structures of two monosaccharides we pointed to a contrast between rather unrealistic potential energy values paired with acceptable R_wp factors. By comparing the energy values E(potential) to E(HFSCF) and by the refinements combining trial structures and |F₀| from a single crystal it was found that R_wp could be a misleading indicator in structure prediction based on powder data.

Zeitschrift für Kristallographie, Oldenbourg Wissenschaftsverlag

Print ISSN: 0044-2968
Volume: 215, 07/2000
Pages: 384

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