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Figure 1
Relative mean error in kn (a), its standard deviation (b) and (c) R factor between error-free simulated [{F_{\rm obs}}({\bf{s}})] and [| {\bf{F}}_{\rm model}({\bf{s}} )|] (20)[link] computed from an atomic model with indicated mean coordinate errors using kn values recovered by algorithm 4 (gray), algorithm 2 without second derivatives (orange) and algorithm 2 using second derivatives (blue). The black line in (c) shows the initial R factor calculated assuming all kn values are zero.

ISSN: 2053-2733
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