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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