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[sdpd] UPPW-3 solution
Dear Armel
Another pretty straightforward case, leading to the following monoclinic
P2(1) (or P2(1)/m) cell.
The solution was found from the raw data by several programs (ITO12,
KOHL, DICVOL, TREOR [non-equiv?] within Crysfire, as shown in the
attached summary file, etc.
Self-calibration gave conflicting signals, but Celref showed that there
was a 2Theta zero correction (to be added) of -0.026 +- 0.007 degrees.
However, this was described significantly better by a specimen
displacement correction e/R (as defined by Celref) of -0.0410 +- 0.0045.
The resulting refined cell with esd's is:
a 15.6161 (0.0063)
b 10.0867 (0.0036)
c 11.7967 (0.0047)
beta 106.220 (4)
Refining vs a fixed 2Theta zero correction gave higher esd's and
significantly different cell parameters and volume.
Robin
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