cif/4/32/40/ (firstname.lastname@example.org) Marking three atom disorder sites in entry 4324065. Atoms 'B1', 'F2', 'F3', 'F4' were marked as belonging to the disorder site '1', atoms 'B2', 'F5', 'F6', 'F7' were marked as belonging to the disorder site '2' and atoms 'B3', 'F8', 'F9', 'F10' were marked as belonging to the disorder site '3'.
cif/4/32/40/ (email@example.com) Changing the occupancy of atoms 'F5', 'F6', 'F7', 'B2' from '0.030(1)' to '0.30(1)' in entry 4324065 after consulting the supplementary data of the original publication.
The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.