CheckCIF-ABSTY03

PROC-NAME: ABSTY03 Type_1

PURPOSE: To check whether an absoprtion correction has been applied.

PROCEDURE:

TEST

IF _exptl_absorpt_correction_type is given as none

AND _exptl_absorpt_process_details is given

issue ALERT A

        "Alert A The _exptl_absorpt_correction_type has been given as none. However a value has been given for _exptl_absorpt_process_details."

         If an absorption correction has been applied then the correct method should be given in the _exptl_absorpt_correction_type field and the values of _exptl_absorpt_correction_T_min and _exptl_absorpt_correction_T_max inserted. If an absorption correction has not been applied then _exptl_absorpt_process_details should be removed.

IF _exptl_absorpt_correction_type is given as none

AND at least one of _exptl_absorpt_correction_T_min and _exptl_absorpt_correction_T_max have values given

issue ALERT C

        "Alert A The _exptl_absorpt_correction_type has been given as none. However values have been given for Tmin and Tmax. Remove these if an absorption correction has not been applied."

        If an absorption correction has been applied and values of _exptl_absorpt_correction_T_min and _exptl_absorpt_correction_T_max have been determined then the absorption correction applied should not be none. Some refinement programs insert values for Tmin and Tmax based on the crystal dimensions and the value of mu. These should be removed if no absorption correction has actually been applied.

(http://journals.iucr.org/services/cif/checking/ABSTY_03.html)

目的：检查是否采用了吸收校正。

若_exptl_absorpt_correction_type项为none，并且_exptl_absorpt_process_details项给定，发布A类警告

        "Alert A The _exptl_absorpt_correction_type has been given as none. However a value has been given for _exptl_absorpt_process_details."

        若采用了吸收校正，则应在“_exptl_absorpt_correction_type”项给出正确的吸收校正方法，并给出“_exptl_absorpt_correction_T_min”项和“_exptl_absorpt_correction_T_max”项的数值。若未采用吸收校正，则应将“_exptl_absorpt_process_details”项给定的参考文献移除。

例1：ABSTY03_ALERT_1_A The _exptl_absorpt_correction_type has been given as none.

        However a value has been given for _exptl_absorpt_process_details.

        From the CIF: _exptl_absorpt_process_details SADABS v.2.10 (Bruker,2008)

解决策略：将“_exptl_absorpt_correction_type”后的“none”改为“multi-scan”或者将“SADABS v.2.10 (Bruker,2008)”改为“?”。

例2：ABSTY03_ALERT_1_C The _exptl_absorpt_correction_type has been given as none. However values have been given for Tmin and Tmax. Remove these if an absorption correction has not been applied.

        From the CIF: _exptl_absorpt_correction_T_min 0.981

        From the CIF: _exptl_absorpt_correction_T_max 0.988

解决策略：在“_exptl_absorpt_correction_type”和“_exptl_absorpt_process_details”后填入正确的吸收校正方法和参考文献，或者将“_exptl_absorpt_correction_T_min”和“_exptl_absorpt_correction_T_max”后面的数值均改为“?”。