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Figure 2
Simulations with artificial data. A calibration error is simulated by adding for each simulation a different constant amount δ to all observed intensities. The added amount is small in the sense that (i) it is smaller than 2 times the smallest value of σ(Iobs) and (ii) model refinement against the simulated data results in weighting scheme parameters a = 0 and b = 0 for SIM 14–SIM 30. For the exact values of δ for each simulated data set see Table 2[link] in Appendix A[link]. (a) wR(F2) shows a minimum for slightly overestimated Iobs. The minimum is at approximately 〈ζ〉 ≈ 0.03. (b) R1 shows a minimum at a larger positive value 〈ζ〉 ≈ 0.08. Both residual factors `reward' overestimation of Iobs.

Journal logoJOURNAL OF
APPLIED
CRYSTALLOGRAPHY
ISSN: 1600-5767
Volume 59| Part 3| June 2026| Pages 707-715
https://doi.org/10.1107/S1600576726003110
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