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- W2481736367 abstract "The Rietveld method of structure refinement from x-ray powder diffraction data was applied to cellotetraose, which gives a diffraction pattern similar to that of cellulose II. Unit cell dimensions were consistent with earlier work. The space group was shown to be P1 rather than P21. Models, rigid except for the positions of the 0(6) atoms, were used to test the effects on the calculated diffraction patterns of parallel and antiparallel packing modes, 0(6) positions, and the presence of hydrogen atoms. The hydrogen atoms had a negligible effect on the calculated x-ray diffraction pattern. The intensities of specific individual Bragg reflections were sufficiently affected by the 0(6) positions so that they may help to indicate those positions, even though the net effect on the overall pattern-fitting was small. Results from refinements of an antiparallel model against intensities calculated from a parallel model indicated that differentiation may be difficult on the basis of x-ray powder diffraction patterns. Preliminary results based on simple models with tetramer symmetry close to 21 suggested that the two tetramers in the unit cell are slightly inclined to the c axis." @default.
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- W2481736367 date "1987-06-22" @default.
- W2481736367 modified "2023-09-25" @default.
- W2481736367 title "Application of the Rietveld Crystal Structure Refinement Method to Cellotetraose" @default.
- W2481736367 doi "https://doi.org/10.1021/bk-1987-0340.ch004" @default.
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