****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050211 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.017 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 15.0261 5.897968 1 1 0 2 15.0277 5.897342 0.0016 0.000626 18.5635 4.780220 2 0 0 2 18.5802 4.775962 0.0167 0.004258 26.1233 3.410571 0 2 1 2 26.1086 3.412465 -0.0147 -0.001894 28.3024 3.152574 -2 2 1 2 28.3017 3.152649 -0.0007 -0.000075 43.8914 2.061854 0 0 4 2 43.8921 2.061822 0.0007 0.000033 48.5458 1.874416 0 4 0 2 48.5519 1.874193 0.0061 0.000223 49.5296 1.839450 -5 1 5 2 49.5306 1.839415 0.0010 0.000035 53.0661 1.724853 -6 2 3 2 53.0666 1.724838 0.0005 0.000015 53.6950 1.706118 0 4 2 2 53.6911 1.706232 -0.0039 -0.000114 58.5262 1.576223 -4 4 2 2 58.5221 1.576325 -0.0041 -0.000102 62.6952 1.481028 -1 5 1 2 62.6978 1.480974 0.0026 0.000055 rmse = 0.00006095679 A =11.657(1) B =7.4968(4) C =10.065(1) Alpha =90 Beta =124.97(1) Gamma =90 Volume = 720.7(0)