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Figure 7
Ck-corrected DDM calculation in TOPAS GUI Mode: step (a) sum all I values from Pawley or Le Bail fitting using an hkl_Is phase; step (b) assign the sum to the parameter S_Kao; derive the DDM_aS_on_C value from the pre-calculated correction factor C_Kao, the molecule weight M_Kao and the sum of electron number squared for all atoms in the molecule n2_Kao; step (c) type in the value of DDM_aS_on_C/Cell Volume into the `Cell Mass' box for this hkl_Is phase. Run the refinement again to obtain QPA results for all phases in this mixture.

Journal logoJOURNAL OF
APPLIED
CRYSTALLOGRAPHY
ISSN: 1600-5767
Volume 58| Part 4| August 2025| Pages 1159-1173
https://doi.org/10.1107/S1600576725004054
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