Dear colleagues,
may be, that I have comprehension problem. The Bragg R-value is named R(F**2) in
GSAS and wR2 in SHELX and defined in the same manner.
when I extract the reflexion intesities using a LeBail fit and write them into a
hklf6 formatted file, SHELX should refine the structure resulting similar Bragg
R-values like GSAS. The fact is, the the R-values obtained by SHELX are about 6
times bigger than the R-values obtained by GSAS. The structure is cubic I, so
that no overlap of the reflections occurs apart from the multiplicity, that is
incorporated in the hklf6 file. However the structure refines and converges very
well in both cases. I have testet refinement with both SHELX and GSAS for a
hexagonal structure, too, but the result is the same. The R-values obtained by
SHELX are about 6 times bigger than the R-values obtained by GSAS. What could be
the reason?
Thank you in advance
Friedrich
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+ Friedrich W. Karau email: [EMAIL PROTECTED] +
+ AK-Schnick Tel.: (+49) (0)89 - 2180-77449 +
+ LMU - Muenchen mobil: 0179 6647667 +
+ Department Chemie u. Biochemie Fax: (+49) (0)89 - 2180-77440 +
+ Butenandtstrasse 5-13(D) URL: www.cup.uni-muenchen.de/ac/schnick +
+ D-81377 Muenchen +
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