For small molecules, programs such as SHELXT move the structure to be as
near as possible to the center of the unit-cell, not the origin. Failure
to do so may cause a 'checkCIF alert'.
George
On 06/21/2018 09:34 PM, John Berrisford wrote:
From a PDB deposition point of view, I echo Paul’s comment. If
possible, please move your molecule closer to the origin. It helps
with the curation process and is easier for users of your entry as
some software struggles with such extreme transformations.
Regards
John
--
Prof. George M. Sheldrick FRS
Dept. Structural Chemistry,
University of Goettingen,
Tammannstr. 4,
D37077 Goettingen, Germany
Tel: +49-551-39-33021 or +49-5594-227312
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