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Figure 8
Individual graphs showing a sorted list of solutions by r.m.s.d. (only the N best solutions out of 1000 are depicted for clarity in each graph) of the structure determination process of 1·BF4, 2·BF4 and 3·BF4 from simulated X-ray PD data and their similarity to the reference crystal structures as an r.m.s.d. value of the closest atomic positions in the overlapped molecular clusters. Patterns with FWHM = 0.5° (left) and FWHM = 1.5° (right) were used. Approximately at r.m.s.d. = 1 Å, the solutions lost their similarity to the reference structure. The black line in all graphs notes this value. Individual numbers of solutions with r.m.s.d. < 1 Å are specified in Table 3[link].

Journal logoJOURNAL OF
APPLIED
CRYSTALLOGRAPHY
ISSN: 1600-5767
Volume 58| Part 2| April 2025|
https://doi.org/10.1107/S1600576724012378
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