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


Len
 




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