checkCIF procedure

PROC-NAME: REFLG01 Type_1

PURPOSE: To check that _reflns_number_gt less than or equal to the _diffrn_reflns_number.

PROCEDURE:
TEST

IF _reflns_number_gt > _diffrn_reflns_number
issue ALERT B
   "Alert B The number of reflections greater than the sigma threshold cannot exceed the total number of reflections measured"

The total number of reflections measured originally by the diffractometer should be given under _diffrn_reflns_number. Any subsequent set of reflections derived from this must, logically, be a subset of the total reflections measured. Therefore, the reported number of reflections for _reflns_number_gt, i.e. those with intensity greater than the sigma threshold defined by _reflns_threshold_expression, must be less than (or possibly equal to) the number given under _diffrn_reflns_number. Check for typographical errors.

IF _reflns_number_observed has been used issue General ALERT
   "_reflns_number_observed is an old dataname which has been superceded by _reflns_number_gt"

You are using an "old-fashioned", but still legal data name: _reflns_number_observed. Please update the item to match the currently preferred name of _reflns_number_gt. To ease this problem for the future, it is recommended that you upgrade or modify your CIF generating software accordingly.