Janes, Robert W.; Potter, Brian S.; Naylor, Matthew A.; Ferguson, Amanda C.; Patel, Kantilal B.; Stratford, Michael R. L.; Wardman, Peter; Everett, Steven A.
Journal of publication
Acta Crystallographica Section C
Year of publication
Pages of publication
58 - 61
13.462 ± 0.004 Å
5.079 ± 0.004 Å
14.127 ± 0.004 Å
90 ± 0.04°
111.53 ± 0.04°
90 ± 0.04°
898.5 ± 0.8 Å3
293 ± 2 K
Ambient diffraction temperature
273 ± 2 K
Number of distinct elements
Hermann-Mauguin symmetry space group
P 1 21 1
Hall symmetry space group
Residual factor for all reflections
Residual factor for observed reflections
Weighted residual factors for all reflections included in the refinement
Goodness-of-fit parameter for observed reflections
Diffraction radiation wavelength
Diffraction radiation type
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.
The problem was that the reprocessed files from IUCr, although were more complete, "resurrected" data errors that were corrected in the previous recisions. The additional data that have been extracted during the reprocessing will have to be merged without overwriting the existing values in COD files, except some explicit and controlled cases (such as publication titles and chemical names).
cif/2/ Adding reporocessed IUCr CIFs for the years 1980-2010. The CIFs now contain more complete bibliography, substance names, correctly unfolded text fields (using the CIF line unfolding protocol), explicitely set cell angles, and _cod_data_source_block fields.
cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion.