How should I deal with disordered structures in CSD Editor?

Modified on Thu, 28 May at 9:23 AM

If a structure contains disorder then the disordered atoms can be assigned to disorder groups or the minor occupancy sites may be suppressed to leave a single representative atomic position that will then be matched against the chemical diagram. Suppressed atoms are not deleted; they simply take no further part in the establishment of the crystallographic connectivity and therefore will not be used in ConQuest 3D searches. In the majority of cases, the initial CIF file conversion will have dealt with any disorder in the structure. If there are atoms in the 3D structure that have not been dealt with correctly then these atoms can be manually assigned to a disorder group by using the Edit Disorder button in the More Info dialogue on the Visualiser pane. Any remaining atoms that cannot be assigned to a disorder group can be suppressed using either the Manual Edit dialogue or the More Info dialogue in the Visualiser pane. It is advisable to check that in the top menu, colour is set to by Element or Suppression.

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