Absorption correction with the SHELX97 package

John Bollinger jobollin at indiana.edu
Tue Jun 3 16:42:27 EST 1997

Armel Le Bail wrote:
> Hi SHELXL93 and SHELX97 users,
> The SHELXA program delivered with the new SHELX97 package
>      http://linux.uni-ac.gwdg.de/SHELX/
> is a bit surprising with the advice "under no circumstances
> should the results be published".
> So, what are the current trends among SHELX users for the
> realization of a "publishable result" !? On my side, I
> continue to use the absorption correction available in
> SHELX76. Should this practice be recommended or not ?

Having come to the party late, so to speak, I cannot comment on the
contents of the SHELX76 package.  I will note, however, that my
experience with various forms of SHELX has always been that data
processing was outside of its scope.  I am sure that many, if not most,
SHELX users will continue to use the data reduction, including
absorption correction, programs that they have used for years.
If the absorption correction included with SHELX76 was meritorious
before, then no doubt it still is.

My understanding of SHELXA, by the way, is that it performs some sort
of "refined" absorption correction.  I am not certain whether it is
along the lines of DIFABS or whether it is some other sort of
parameterized correction, but I should hope that any crystallographer
would at the very least hesitate before publishing results that were
obtained via the use of such a correction.

John Bollinger
jobollin at indiana.edu

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