Least-squares refinements of crystal structures: leverage analysis and the effects of truncating data
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M. Merli
Abstract
The treatment of weak intensities in the least-squares refinement of crystal structures is a quite controver-sial subject. According to the predominant opinion, all of the collected intensities should be used in the structure refinement process. Sometimes, however, the omission of the weakest data seems to be not influent, and sometimes it can even improve the refinement results. In the present work the effects of selectively excluding reflection with low I/u(I) ratio from both |Fo| and Fo2 least-squares refinements are examined for Trimethopin-Sulfametoxypyridazine 1:1 and N′-(4-methoxyphenyl)-N-phenyl-N-oxyformamidinium. An interpretation of some observed features of the results of the least-squares refinements by means of the leverage analysis is proposed.
© 2002 Oldenbourg Wissenschaftsverlag GmbH
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- Search for structure-forming components in molecular crystals of binary compounds: a topological approach
- Least-squares refinements of crystal structures: leverage analysis and the effects of truncating data
- Monte Carlo Study of the quasicrystal-to-crystal transformation using an approach based on the Gummelt covering
- Crystal structure analysis, pseudosymmetry and spectroscopic data of K4[Fe(CN)5NO2]⋅KNO2⋅H2O
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Artikel in diesem Heft
- Search for structure-forming components in molecular crystals of binary compounds: a topological approach
- Least-squares refinements of crystal structures: leverage analysis and the effects of truncating data
- Monte Carlo Study of the quasicrystal-to-crystal transformation using an approach based on the Gummelt covering
- Crystal structure analysis, pseudosymmetry and spectroscopic data of K4[Fe(CN)5NO2]⋅KNO2⋅H2O
- Stacking disorder in 2H-NbS2 and its intercalation compounds Kx(H2O)yNbS2 I. Description and model calculations of stacking faults in the host lattice NbS2
- [Cu(imidazole)2(CO3)]⋅H2O: an intermediate in the formation of the copper bis-imidazolate polymer (blue phase)
