| Autor: |
Engel, G.E., Wilke, S., Harris, K.D. M., Kariuki, B.M., Ahn, S., Leusen, F.J. J., Neumann, M.A. |
| Zdroj: |
Molecular Crystals and Liquid Crystals; February 2001, Vol. 356 Issue: 1 p355-364, 10p |
| Abstrakt: |
AbstractWe discuss fundamentals and applications of the program “Powder Solve” that has been developed to solve crystal structures directly from powder diffraction data. The program uses a combination of simulated annealing and rigid-body Rietveld refinement techniques to find the trial structure giving maximal agreement between calculated and experimental powder diffraction data (assessed using the profile R-factor Rwp). Two examples are highlighted to demonstrate the application of Powder Solve for molecular crystals defined by up to 18 variable degrees of freedom. |
| Databáze: |
Supplemental Index |
| Externí odkaz: |
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