view article
Figure 2
Substructure solutions obtained with SHELXD and HKL2MAP (Pape & Schneider, 2004BB29; Sheldrick, 2010BB31) for McjD. Top left: CCall versus CCweak plot (CCall is the correlation coefficient between all normalized structure-factor differences in the measured data and those calculated from a given substructure solution; CCweak is the same but only considers the weak reflections which have not been used for direct methods). Top right: site occupancy versus peak number plot; the pink region corresponds to low site occupancies (doubtful sites). Bottom: d′′/sig as function of resolution; the pink region corresponds to the region where the anomalous signal is too weak to be useful for substructure detection.

IUCrJ
Volume 7| Part 6| November 2020| Pages 1092-1101
ISSN: 2052-2525
https://doi.org/10.1107/S2052252520012312