****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060682 Symmetry constraint is: ORTHORHOMBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.036 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 38.9428 2.312849 7 1 5 2 38.9498 2.312450 0.0070 0.000399 23.8319 3.736083 4 0 4 2 23.8355 3.735526 0.0036 0.000557 62.4184 1.487318 10 2 8 2 62.4219 1.487243 0.0035 0.000075 53.2884 1.718718 0 4 0 2 53.2919 1.718613 0.0035 0.000105 22.0521 4.033916 3 1 3 2 22.0553 4.033341 0.0032 0.000575 27.2907 3.269301 0 2 2 2 27.2935 3.268972 0.0028 0.000329 16.7819 5.289655 0 0 4 2 16.7842 5.288944 0.0023 0.000711 26.7182 3.338134 6 0 2 2 26.7187 3.338073 0.0005 0.000061 57.0532 1.613849 9 1 9 2 57.0537 1.613836 0.0005 0.000012 33.9045 2.644485 0 0 8 2 33.9047 2.644472 0.0002 0.000013 60.5807 1.527988 6 4 2 2 60.5806 1.527990 -0.0001 -0.000002 42.7055 2.117202 9 1 3 2 42.7053 2.117211 -0.0002 -0.000009 44.9456 2.016662 6 2 6 2 44.9454 2.016671 -0.0002 -0.000009 43.4699 2.081696 3 3 3 2 43.4691 2.081734 -0.0008 -0.000038 50.6923 1.800538 6 2 8 2 50.6912 1.800576 -0.0011 -0.000038 66.0269 1.414460 6 4 6 2 66.0256 1.414484 -0.0013 -0.000024 36.0730 2.490174 6 0 6 2 36.0704 2.490351 -0.0026 -0.000177 32.2090 2.779870 2 2 4 2 32.2044 2.780256 -0.0046 -0.000386 53.8284 1.702732 10 2 4 2 53.8237 1.702870 -0.0047 -0.000138 40.4453 2.230252 4 2 6 2 40.4397 2.230549 -0.0056 -0.000297 rmse = 0.00003215475 A =21.107(1) B =6.8745(2) C =21.156(1) Alpha =90 Beta =90 Gamma =90 Volume = 3069.7(0)