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：檢查是否采用了吸收校正。

若_exptl_absorpt_correction_type項為none，并且_exptl_absorpt_process_details項給定，發(fā)布A類警告

? ? ? ? "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，則應(yīng)在“_exptl_absorpt_correction_type”項給出正確的吸收校正方法，并給出“_exptl_absorpt_correction_T_min”項和“_exptl_absorpt_correction_T_max”項的數(shù)值。若未采用吸收校正，則應(yīng)將“_exptl_absorpt_process_details”項給定的參考文獻移除。

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)

解決策略：將“_exptl_absorpt_correction_type”后的“none”改為“multi-scan”或者將“SADABS v.2.10 (Bruker,2008)”改為“?”。

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

解決策略：在“_exptl_absorpt_correction_type”和“_exptl_absorpt_process_details”后填入正確的吸收校正方法和參考文獻，或者將“_exptl_absorpt_correction_T_min”和“_exptl_absorpt_correction_T_max”后面的數(shù)值均改為“?”。