checkCIF procedure
PLAT029
PLAT029 Type_3 Check the reported _diffrn_measured_fraction_theta_full
Ideally (and a requirement for publication in Acta Crystallographica), this fraction should be close to 1.0 for theta-full greater or equal to sin(theta/lambda) = 0.6 (i.e. 25.24 degrees for MoKa and 67.7 degrees for CuKa radiation). The three major causes of incomplete data sets are: 1 - A missing cusp of data due to data collection by rotation around the spindle axis only (standard on some image-plate systems). Cure: collect an additional data set after remounting the crystal. 2 - The DENZO image processing package has problems with certain strong reflections. They are often excluded from the data set. Cure: Add an additional scan at lower power setting in order to include strong low order reflections. 3 - Incomplete scans, possibly based on erroneously assumed higher than actual symmetry. Note: The default value of '_diffrn_measured_fraction_theta_full' that is automatically calculated and inserted in the CIF by SHELXL-97 might generate A-level ALERTS when significant numbers of reflections are missing at higher theta values. In order to avoid such an ALERT, substitute the values calculated with the SHELXL instruction 'ACTA 50' for '_diffrn_reflns_theta_full' and '_diffrn_measured_fraction_theta_full' respectively. For Mo-radiation, corresponding values of 25 degees (or higher) and 0.99 (or higher) are expected. (See SHELXL manual). PLATON may be used to analyse the case at hand (by invoking either the 'FCF-VALIDATION' mode or the 'ASYM-VIEW' mode).