****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R061082 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.002 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 24.2712 3.664344 -1 -1 1 2 24.2654 3.665203 -0.0058 -0.000859 31.4301 2.844073 0 2 0 2 31.4254 2.844489 -0.0047 -0.000417 31.9905 2.795515 1 -1 1 2 31.9892 2.795628 -0.0013 -0.000112 33.4776 2.674650 0 0 2 2 33.4759 2.674783 -0.0017 -0.000132 33.6722 2.659636 2 0 0 2 33.6777 2.659211 0.0055 0.000424 36.7217 2.445454 -1 2 1 2 36.7122 2.446064 -0.0095 -0.000610 37.1159 2.420381 0 1 2 2 37.1127 2.420584 -0.0032 -0.000203 37.2908 2.409429 -2 1 0 2 37.2973 2.409025 0.0065 0.000403 40.8259 2.208575 -2 -1 2 2 40.8315 2.208285 0.0056 0.000290 43.2384 2.090765 1 0 2 2 43.2257 2.091349 -0.0127 -0.000584 49.9460 1.824549 -1 1 3 2 49.9533 1.824299 0.0073 0.000250 50.2477 1.814299 -3 1 1 2 50.2443 1.814413 -0.0034 -0.000114 51.8092 1.763225 -1 -3 1 2 51.8069 1.763298 -0.0023 -0.000072 56.2864 1.633120 1 -3 1 2 56.3022 1.632700 0.0158 0.000421 78.0793 1.222969 -2 4 2 2 78.0745 1.223032 -0.0048 -0.000063 rmse = 0.00008852197 A =5.7513(8) B =5.6890(4) C =5.7850(8) Alpha =90 Beta =112.37(1) Gamma =90 Volume = 175.03(3)