2,652
edits
Space group determination: Difference between revisions
Jump to navigation
Jump to search
→An example
| Line 264: | Line 264: | ||
At the bottom of the output, we see that other indexing possibilities exist. That means that one has to be very careful when merging crystals from this project, and that there may also be the possibility of twinning. | At the bottom of the output, we see that other indexing possibilities exist. That means that one has to be very careful when merging crystals from this project, and that there may also be the possibility of twinning. | ||
In this particular case, CORRECT chose the wrong symmetry | In this particular case, CORRECT chose the wrong symmetry, whereas pointless identified the correct symmetry elements. I have also seen cases where pointless mis-identified the symmetry, usually on the side of too high symmetry. To avoid mistakes in space group identification, it is absolutely crucial to read and understand the tables that the programs print. | ||
Important note: pointless should really be run with the "SETTING SYMMETRY-BASED" option. When doing that, the output changes to | Important note: pointless should really be run with the "SETTING SYMMETRY-BASED" option. When doing that, the output changes to | ||