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Dear David,
in my experience, the Rsym of 20% in C222(1), although too high for a
true higher symmetry, are too low for a completely wrong higher symmetry
(there I often get values around 50-60%). I had a couple of cases where
Rsym of 20-30% already indicated components of higher symmetry in the
data that turned out to have come from partial (pseudo-)merohedral twinning.
Good luck,
Dirk.
David Schwefel wrote:
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hi there!
thanks for all the prompt responses!
indeed another indexing possibility proposed in IDXREF.LP was C222 and
C2221,
but using these space groups in the CORRECT step yielded significantly
higher R factors of 20% or more...
i also tried ARP/wARP which went completely wrong...
now i try the twin refinement with SHELXL
greetings, david
--
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Dirk Kostrewa
Paul Scherrer Institut
Biomolecular Research, OFLC/110
CH-5232 Villigen PSI, Switzerland
Phone: +41-56-310-4722
Fax: +41-56-310-5288
E-mail: [EMAIL PROTECTED]
http://sb.web.psi.ch
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