****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R080045 Symmetry constraint is: ORTHORHOMBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.009 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 16.1719 5.479363 0 2 0 2 16.1864 5.474469 0.0145 0.004895 20.1754 4.399697 0 2 1 2 20.1774 4.399268 0.0020 0.000429 20.8867 4.251377 1 0 1 2 20.9067 4.247358 0.0200 0.004019 29.1225 3.064737 0 2 2 2 29.1383 3.063112 0.0158 0.001625 29.9293 2.983907 1 3 0 2 29.9145 2.985346 -0.0148 -0.001439 30.7677 2.904457 1 1 2 2 30.7866 2.902718 0.0189 0.001739 32.3399 2.766715 1 3 1 2 32.3233 2.768100 -0.0166 -0.001385 37.6324 2.388787 2 1 1 2 37.6231 2.389358 -0.0093 -0.000571 45.8055 1.979679 2 2 2 2 45.7995 1.979923 -0.0060 -0.000244 46.6350 1.946373 1 5 1 2 46.6359 1.946338 0.0009 0.000036 47.8527 1.899638 1 3 3 2 47.8361 1.900258 -0.0166 -0.000619 49.2790 1.847932 0 0 4 2 49.2801 1.847893 0.0011 0.000039 54.6485 1.678341 2 4 2 2 54.6641 1.677898 0.0156 0.000442 rmse = 0.00012458795 A =5.190(1) B =10.949(3) C =7.392(1) Alpha =90 Beta =90 Gamma =90 Volume = 420.0(1)