Please use this forum to post questions on general small molecule X-ray crystallography from theory to practical.
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- Sealed Tube
- Posts: 27
- Joined: 31 Aug 2011, 09:17
I have a data set which I have processed normally as a single crystal and separately as a twin. The twinned refinment against the hklf5 (with BASF of ~0.2) is slightly better than the single one except that the data is only 83% complete rather than 99% when refined as a single crystal. Of course this gives an A alert in Cifcheck. Does anyone know the reason for this and whether there is any way to fix it or to adjust data collection in the future to avoid this? I am tempted just to use the single refinement as the R factor is only ~1% higher than the twin refinement - do you think this is acceptable? The data was collected and processed with Apex3.
- Rotating Anode With Optics
- Posts: 199
- Joined: 23 Apr 2009, 19:48
- Location: University of Nottingham
In the twin handling there will be an overlap rejection somewhere I think. There should be a threshold to set at which point partially overlapped reflections will be rejected.