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It is NOT a good idea to rename .sca to .hkl for input into SHELX.
Reflections with Friedel opposites on the same line and intensities
without the decimal point (as sometimes output by SCALEPACK) will be
read incorrectly!
It is always safe to use SHELXC or XPREP to convert .sca (either format)
to .hkl. XPREP can also read XDS files directly.
George
Graeme Winter wrote:
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Hi Folks,
I have just found (after some prompting from Kay D.) that renaming the
files from .sca to .hkl makes them work just fine.
Thank you for your responses.
Kind regards,
Graeme
Graeme Winter wrote:
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Hi Folks,
Where would I find xds2sca? I've googled for it with little luck.
Alternatively - does anyone know how to make the output of XDSCONV
using e.g. "OUTPUT_FILE=peak.sca SHELX MERGE=FALSE
FRIEDEL'S_LAW=FALSE" work with SHELXC?
At the moment I am converting to MTZ then to sca using mtz2sca, but
this means that the data are merged...
Thanks,
Graeme
--
Prof. George M. Sheldrick FRS
Dept. Structural Chemistry,
University of Goettingen,
Tammannstr. 4,
D37077 Goettingen, Germany
Tel. +49-551-39-3021 or -3068
Fax. +49-551-39-2582
