 | Acta Crystallographica Section A Acta Crystallographica Section A FOUNDATIONS AND ADVANCES |
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![[Figure 3]](sh0158fig3mag.jpg)
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Figure 3
Observed and calculated intensities in the hk1, hk2 and hk3 layers. The regions of the hk2 layer, which form the experimental basis of the structure analysis are marked in (c). The rectangles show the selected areas within the a∗b∗ plane (A2 middle, B2 top), while the lines are traces from sections parallel to the b∗c∗ plane. Data from the hk3 layer were taken in corresponding positions (Table 1 ![[link]](../../../../../../logos/arrows/a_arr.gif) ). Calculated intensities represent the fittest individual in the 220th generation of the reference calculation and are based on 150 lots from a model crystal consisting of 90 × 90 × 100 cells. Although no experimental data from the hk1 layer were used in the refinement, the agreement between observed and calculated intensities is good. Streak-like scattering parallel to b∗, which can be observed at 701 and close to 98x (x = 1, 2, 3) positions, is not related to R/S disorder and cannot be reproduced by the current model. Smeared-out and additional reflections in the hk1 layer are due to twinning and to an additional phase of hexagonal symmetry (Weber et al., 2001). |
![[Figure 3]](sh0158fig3.jpg)
| FOUNDATIONS ADVANCES |
ISSN: 2053-2733
