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PLAT780 Type_1 Test whether coordinates form a connected set

Atoms given in a CIF should form a 'connected set', i.e. no symmetry
operations are needed to get atoms in a bonding position. A connected set of
atoms is not needed for the least squares refinement (unless hydrogen atoms
are to be added at calculated positions). Geometry listings (bonds, angles,
torsions & H-bonds) become unwieldy for non-connected atom sets.

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PLAT760
PLAT760 Type_1 Test for the presence of at least one torsion angle in the CIF

The CIF contains no torsion angle entries. This might be caused by not using
the SHELXL instruction CONF.
Inclusion is required by Acta Cryst. but not necessarily so by other journals.
10Â¥2008-10-21 16:16:41
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