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Since SHELXL uses the symmetry operators, it makes no difference whether
you use the hexagonal triple cell or rhombohedral primitive cell. This
applies to all the SHELX programs. BUT if you are planning to read the
.fcf file into Coot to look at the maps (which usually works well),
there is a known bug in Coot that will make a nonsense map if you use
the rhombohedral primitive setting! However Coot should be able to read
the SHELXL .res file correctly with either setting.
George
Hongmin Li wrote:
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Hi,
we are refining a structure using shelx with space group R32. Shall we
use H32 instead of R32 for refinement in shelx? Thanks.
Hongmin Li, PhD
Wadsworth Center
--
Prof. George M. Sheldrick FRS
Dept. Structural Chemistry,
University of Goettingen,
Tammannstr. 4,
D37077 Goettingen, Germany
Tel. +49-551-39-3021 or -3068
Fax. +49-551-39-2582
