checkCIF procedure

PROC-NAME: RADNW01 Type_1

PURPOSE: To check that the _diffrn_radiation_wavelength matches the _diffrn_radiation_type.

PROCEDURE:
TEST
IF _diffrn_radiation_type == 'Cu K\a'
AND {
_diffrn_radiation_wavelength > 1.54190
OR _diffrn_radiation_wavelength < 1.54175 } issue ALERT C
   "Alert C The radiation wavelength lies outside the expected range for the supplied radiation type. Expected range 1.54175-1.54190"

IF _diffrn_radiation_type == 'Cu K\a'
AND {
_diffrn_radiation_wavelength > 1.54048
AND _diffrn_radiation_wavelength < 1.54067 } issue General ALERT
   "The radiation wavelength given implies that Cu K\a1 has been used. Please check that this is correct."


IF _diffrn_radiation_type == 'Mo K\a'
AND {
_diffrn_radiation_wavelength > 0.71075
OR _diffrn_radiation_wavelength < 0.71065 } issue ALERT C
   "Alert C The radiation wavelength lies outside the expected range for the supplied radiation type. Expected range 0.71075-0.71065"

IF _diffrn_radiation_type == 'Mo K\a'
AND {
_diffrn_radiation_wavelength > 0.70921
AND _diffrn_radiation_wavelength < 0.70931 } issue General ALERT
   "The radiation wavelength given implies that Mo K\a1 has been used. Please check that this is correct."


IF _diffrn_radiation_type == 'Ag K\a'
AND {
_diffrn_radiation_wavelength > 0.56085
OR _diffrn_radiation_wavelength < 0.56080 } issue ALERT C
   "Alert C The radiation wavelength lies outside the expected range for the supplied radiation type. Expected range 0.56085-0.56080"

IF _diffrn_radiation_type == 'Ag K\a'
AND {
_diffrn_radiation_wavelength > 0.55934
AND _diffrn_radiation_wavelength < 0.55938 } issue General ALERT
   "The radiation wavelength given implies that Ag K\a1 has been used. Please check that this is correct."

Have you used the correct radiation symbol and the corresponding wavelength? Check for typographical errors, especially if you are hand editing an old CIF and changed the wavelength, but forgot the radiation symbol or vice-versa. The K(alpha-bar) wavelength should be used.