Tables for
Volume G
Definition and exchange of crystallographic data
Edited by S. R. Hall and B. McMahon

International Tables for Crystallography (2006). Vol. G, ch. 3.1, p. 84

Section Category `special details' fields

B. McMahona*

aInternational Union of Crystallography, 5 Abbey Square, Chester CH1 2HU, England
Correspondence e-mail: Category `special details' fields

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When the specific items in a particular topic area that need to be recorded under their own data names have been decided, there is likely to be other information that could be recorded, but is felt to be irrelevant to the immediate purposes of the data collection and analysis. It is good practice to provide a place in the CIF for such additional information; it encourages an author to record the infomation and permits data mining at a later stage. Each category typically contains a data name with the suffix _details (or _special_details) which identifies a text field in which additional information relating to the category may be stored. This field often contains explanatory text qualifying the information recorded elsewhere in the same category, but it might contain additional specific items of information for which no data name is given and for which no obvious application is envisaged. This helps to guard against the loss of information that might be put to good use in the future. Of course, if a *_details field is regularly used to store some specific item of information and this information is seen to be valuable in the analysis or interpretation of data elsewhere in the file, there is a case for defining a new, separate tag for this information.

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