Data reduction for SHELXL93
Barbour, L, Leonard, BRBLEO001
xraylen at psipsy.uct.ac.za
Fri Aug 27 08:32:47 EST 1993
(in the absence of a dedicated newsgroup)
To all xtallographers
We have a CAD4 with a PDP11/44 computer and we use the Nonius Structure
Determination Package (dated 1983!). We use the program BEGIN to write the
processed/reduced data as Fo.
We have just obtained the new refinement package SHELXL93 which requires
data in the following form :
h k l (Fo)^2 sigma(Fo)^2
This is necessary in order to retain negative intensities owing to low peak/
background ratios. Therefore, simply squaring the Fobs values is not
acceptable. We don't know how the separate parts of the data processing
programs interrelate and our budget is too strained to spring for the new
software (which we don't even know exists :-) ).
Does anybody else have the same problem and how are you coping with it?
Thanks in advance
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