A set of data has been solved using spherical refinement.
No spheres seem exceptionally large or small in this structure.
But on applying anisotropic refinement some carbons of one benzene ring of the structure seems to elongate in bizzare ways and the ring breaks off at three carbons.
What may be the reasons and how may I solve this problem?
the main reasons for "bad" anisotropic displacement parameters of the atoms could be:
1)disordered substituent/groups of atoms in your structure
2)twinning.
3)bad data set or missed/non correct symmetry, etc...
good guidance for dealing with disorder you can find in pdf from Peter Muller. "Refinement of disorder with shelx"
at
xrayweb.chem.ou.edu/notes/misc/Muller_disorder.pdf
with best regards
Hello,
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