merging equivalent reflections in xplor

C Squire csquire at CCU1.AUCKLAND.AC.NZ
Wed Oct 30 19:28:53 EST 1996


Hello, I have a question regarding the use of reflection files where
equivalent reflections have not been merged.

How will xplor read such a file containing data such as below:


index -1 0 1   fobs= 99      sigma=5
index 0 -1 1   fobs= 94      sigma=6
index 0 1 -1   fobs= 10      sigma=8
index 1 0 -1   fobs= 15      sigma=7

The data overall confirms the space group and the above reflections
are (or should be) equivalent. Other reflections further out in theta
also show some inconsistencies like this with say 7 equiv. reflections
all around the same values and with 1 very much smaller and with large sigma.
So the question is:

If xplor read this file would it average the equivalent reflections, would
it remove those with the large sigma first (if I included the sigma cutoff)
and then merge the remaining equivalent reflections? Does it merge the 
reflections at all?


Thanks in advance.

Chris Squire.
University of Auckland
Auckland
New Zealand.




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