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qhy12鐵蟲 (小有名氣)
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[交流]
【請教】如何解決cif表中的兩個A級錯誤和一個B級錯誤
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PLAT022_ALERT_3_A Ratio Unique / Expected Reflections too Low .... 0.51 Test for data completeness. The ratio of the reported number of unique reflections and expected number of reflections for the resolution given is reported. The ratio can be low due to a missing cusp of data when collected with a 2D-detector. Alternatively, the wrong asymmetric part of reciprocal space was collected on a serial detector system. PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.54 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 imageprocessing 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. PLATON may be used to analyse the case at hand (by invoking either the 'FCF-VALIDATION' mode or the 'ASYM-VIEW' mode). [font=黑體]PLAT088_ALERT_3_B Poor Data / Parameter Ratio .................... 7.82 The data/parameter ratio should in general be higher than 10 for a quality structure determination. This ratio can be improved by not refining C-H parameters other than riding on their carrier atom. 加入acta 50也不能解決，說是用'ASYM-VIEW' ，不知如何用？ [ Last edited by qhy12 on 2010-9-15 at 17:38 ] |
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