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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.
We have applied the procedure to several test structures for which only powder data are available. Organic as well as metallorganic  structures  have been considered, with experimental data at non-atomic resolution. The electron density maps  provided by Direct Methods, affected by series termination errors, by phase errors and by inaccuracy of the structure factor magnitudes, were submitted to the new algorithm. In spite of the above difficulties  the new algorithm succeeded in several cases  which could not be solved without the  resolution bias correction.

 

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Related papers

Presentation: Oral at 11th European Powder Diffraction Conference, Microsymposium 1, by Carmelo Giacovazzo
See On-line Journal of 11th European Powder Diffraction Conference

Submitted: 2008-06-04 14:24
Revised:   2009-06-07 00:48