****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R130121XrayPowderProfile Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: 0.071 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 52.8884 1.727541 -1 5 2 2 52.8931 1.727399 0.0047 0.000142 42.7388 2.110598 0 0 6 2 42.7421 2.110445 0.0033 0.000154 40.0505 2.245596 0 4 3 2 40.0467 2.245801 -0.0038 -0.000205 36.3802 2.462838 0 1 5 2 36.3727 2.463328 -0.0075 -0.000490 34.4798 2.593826 -1 2 2 2 34.4723 2.594372 -0.0075 -0.000546 33.7004 2.651884 0 4 0 2 33.6935 2.652412 -0.0069 -0.000528 32.8815 2.715890 -1 2 1 2 32.8815 2.715890 0.0000 0.000000 31.1325 2.864015 -1 1 2 2 31.1335 2.863929 0.0010 0.000086 28.8292 3.086816 0 3 2 2 28.8224 3.087529 -0.0068 -0.000713 26.8934 3.303863 0 2 3 2 26.9012 3.302926 0.0078 0.000938 26.0608 3.407209 0 3 1 2 26.0687 3.406197 0.0079 0.001012 22.5791 3.922457 0 1 3 2 22.5823 3.921918 0.0032 0.000539 16.6173 5.307855 0 2 0 2 16.6269 5.304824 0.0096 0.003031 13.8835 6.340933 0 0 2 2 13.9048 6.331334 0.0213 0.009599 rmse = 0.00005678376 A =3.191(1) B =10.610(1) C =12.747(2) Alpha =90 Beta =96.58(7) Gamma =90 Volume = 428.7(2)