Volume 2 Chapter 11 Text Menu *COMPOUND

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*DISORDER

Function

*DISORDER is used to test for comments describing the nature of disorder.

CSD Contents

Entries involving disordered structures contain brief comments which summarise the nature of the disorder. Examples might be:

The perchlorate anion is disordered.
N4 is disordered over two positions with occupancies 0.6 and 0.4; the former is retained.
Since textual comments in the CSD are composed in "free-language" it is not recommended that such searches are conducted. Rather, when a hit is encountered the textual comment can be displayed to provide details of any comment introduced by CCDC staff.

Note that, for earlier CSD entries, the handling of disorder can be summarised thus:

(i)
for totally disordered structures no atomic coordinates are retained in the CSD

(ii)
for partially disordered structures the coordinates of the disordered atoms are not retained in the CSD.

Graphics QUEST3D Procedure

Select *DISORDER from the TEXT sub-menu and respond to the standard text prompts.

Related Bit Screens

The relevant database bit screen is 35 (for no disorder).

Ex.

SCRE  35

This query screen registers hits for all entries having no disorder.

Users embarking on a detailed geometrical analysis very often choose to exclude disordered structures from the survey. The above query screen enables this to be done.

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Volume 2 Chapter 11 Text Menu *ERROR.