--- Olga Smirnova <[EMAIL PROTECTED]> wrote:
> Isnt it much more natural to publish only atomic
> coordinates in a direct space without inversion ?
Publishing only the end result hides any errors that
might have been made during the analysis: the reader
of the paper should at least be able to see the fit of
the calculated pattern to the experimental pattern to
assess the quality of the structure determination and
refinement, and this requires publication of the
pattern.
The pattern should also be available to allow the
reader to reproduce the structure determination and
refinement, or to allow comparison with other patterns
or structures. Maybe there are impurity peaks present,
or there is some interesting background, peak shape or
preferred orientation.
In short, a crystal structure does not contain the
same amount of information as is contained in the
experimental powder pattern, and this additional
information would be lost if only the atomic
coordinates were published.
It could be argued that the same is true for single
crystal determinations, but this is a Rietveld list,
and for Rietveld refinement, it is certainly true.
Ceterum censeo that single crystal structure
detereminations should *also* show the powder pattern
of the sample the crystal was taken from, to prove (or
disprove!) phase purity.
Best wishes,
--
Dr Jacco van de Streek,
Frankfurt University,
Frankfurt am Main, Germany.
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