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Figure 5
Variation in core deformation as a function of data resolution. The upper part depicts the maxima and minima of the residual density obtained from fitting theoretical and experimental structure factors with the HC model subject to constraints on Uiso and s. Maintaining these restrictions and upgrading the multipolar model to EHC, the lower plots display the resulting values of the core parameters. The HC/Rietveld extracted Fobs were selected as the experimental data.

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ISSN: 2053-2733
Volume 70| Part 1| December 2014| Pages 39-48
doi:10.1107/S2053273313026600
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