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Space group determination: Difference between revisions
→An example
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</pre> | </pre> | ||
so the spacegroup given is the more normal C2 setting (instead of A2 or I2). Unfortunately, pointless does not seem to print out the table of "alternative indexing possibilities" in this mode. | so the spacegroup given is the more normal C2 setting (instead of A2 or I2). Unfortunately, pointless does not seem to print out the table of "alternative indexing possibilities" in this mode - but possibly the table is only printed in the I2 case because the beta angle comes out as 90.0°. | ||
Another note: CORRECT can easily be forced ''not'' to assign a spacegroup, and consequently will not reject outliers based on a too high symmetry assignment. To this end one simply supplies space group P1 and correct unit cell: | Another note: CORRECT can easily be forced ''not'' to assign a spacegroup, and consequently will not reject outliers based on a too high symmetry assignment. To this end one simply supplies space group P1 and correct unit cell: | ||