Article
Licensed
Unlicensed
Requires Authentication
On reliability of Rwp in structure modelling
-
L'ubomír Smrcok
Published/Copyright:
September 25, 2009
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 Rwp 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 Rwp could be a misleading indicator in structure prediction based on powder data.
Published Online: 2009-9-25
Published in Print: 2000-7-1
© 2015 Oldenbourg Wissenschaftsverlag GmbH, Rosenheimer Str. 145, 81671 München
You are currently not able to access this content.
You are currently not able to access this content.
Articles in the same Issue
- Determination of conduction paths of semiconducting electrons by bond-valence calculations
- On reliability of Rwp in structure modelling
- Self-intersecting three-periodic minimal surfaces forming two-periodic (flat) labyrinths
- Cd3B7O13(OH) a new synthetic hydroxy boracite
- Mixed alkali systems: Dietzels theorem, X-ray structure, hygroscopicity, and 29-Si MAS NMR of NaRbSi2O5 and NaCsSi2O5
- MgAl2O4 synthetic spinel: cation and vacancy distribution as a function of temperature, from in situ neutron powder diffraction
- Structure and spectroscopic properties of hydrogencarbonate containing alumosilicate sodalite and cancrinite
- The bond character of rutile type SiO2, GeO2 and SnO2 investigated by molecular orbital calculation
- X-ray diffraction study of bond character of rutile-type SiO2, GeO2 and SnO2
- Metallradien und Ionenradien
- Crystal structures of [N(C4H9)4][NbCl4OAlCl3] and [N(C3H7)4][NbCl6]
Articles in the same Issue
- Determination of conduction paths of semiconducting electrons by bond-valence calculations
- On reliability of Rwp in structure modelling
- Self-intersecting three-periodic minimal surfaces forming two-periodic (flat) labyrinths
- Cd3B7O13(OH) a new synthetic hydroxy boracite
- Mixed alkali systems: Dietzels theorem, X-ray structure, hygroscopicity, and 29-Si MAS NMR of NaRbSi2O5 and NaCsSi2O5
- MgAl2O4 synthetic spinel: cation and vacancy distribution as a function of temperature, from in situ neutron powder diffraction
- Structure and spectroscopic properties of hydrogencarbonate containing alumosilicate sodalite and cancrinite
- The bond character of rutile type SiO2, GeO2 and SnO2 investigated by molecular orbital calculation
- X-ray diffraction study of bond character of rutile-type SiO2, GeO2 and SnO2
- Metallradien und Ionenradien
- Crystal structures of [N(C4H9)4][NbCl4OAlCl3] and [N(C3H7)4][NbCl6]
