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Resolution bias correction and crystal structure solution from powder data |
Carmelo Giacovazzo , Angela Altomare , Gaetano Campi , Cuocci Corrado , Moliterni Anna Grazia , Rizzi Rosanna |
CNR-Istituto di Cristallografia (IC), via Amendola 122/O, Bari 70126, Italy |
Abstract |
Diffraction experiments provide intensities up to a limited resolution: as a consequence, always the Fourier syntheses show series termination errors. The worse the resolution, the worse is the Fourier representation of the electron density: peaks are misplaced and deformed, positive and negative ripples are present. An algorithm has been settled which is able to reduce the resolution bias by relocating the peaks in more correct positions and by modifying the peak profile to better fit the real atomic electron densities. |
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Presentation: Oral at 11th European Powder Diffraction Conference, Microsymposium 1, by Carmelo GiacovazzoSee On-line Journal of 11th European Powder Diffraction Conference Submitted: 2008-06-04 14:24 Revised: 2009-06-07 00:48 |