****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R070195 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.040 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 13.3509 6.646327 2 0 0 2 13.3615 6.641057 0.0106 0.005270 20.5217 4.332686 1 1 1 2 20.5171 4.333659 -0.0046 -0.000973 22.8840 3.889698 -2 0 2 2 22.8925 3.888271 0.0085 0.001427 26.8635 3.320968 4 0 0 2 26.8671 3.320529 0.0036 0.000439 28.2090 3.165322 3 1 1 2 28.2071 3.165526 -0.0019 -0.000204 32.5163 2.754665 -4 0 2 2 32.5137 2.754877 -0.0026 -0.000212 32.9515 2.719226 -4 1 1 2 32.9553 2.718921 0.0038 0.000305 33.3840 2.684937 0 1 3 2 33.3842 2.684918 0.0002 0.000019 33.5502 2.671999 4 1 1 2 33.5515 2.671902 0.0013 0.000098 33.7935 2.653293 0 2 0 2 33.7927 2.653356 -0.0008 -0.000063 36.5065 2.461878 2 1 3 2 36.5067 2.461862 0.0002 0.000015 38.8069 2.320920 -5 1 1 2 38.8117 2.320645 0.0048 0.000275 39.0502 2.307003 0 2 2 2 39.0524 2.306877 0.0022 0.000125 39.4618 2.283858 5 1 1 2 39.4590 2.284016 -0.0028 -0.000157 39.7935 2.265563 1 2 2 2 39.7885 2.265835 -0.0050 -0.000272 40.4788 2.228736 -2 0 4 2 40.4827 2.228531 0.0039 0.000205 40.7706 2.213440 6 0 0 2 40.7659 2.213686 -0.0047 -0.000246 41.4865 2.176846 2 0 4 2 41.4794 2.177204 -0.0071 -0.000358 41.6819 2.167082 2 2 2 2 41.6870 2.166829 0.0051 0.000252 43.9230 2.061464 -3 2 2 2 43.9240 2.061420 0.0010 0.000045 47.5818 1.910997 -4 2 2 2 47.5794 1.911089 -0.0024 -0.000091 48.4954 1.877079 4 0 4 2 48.4927 1.877177 -0.0027 -0.000097 55.3287 1.660162 8 0 0 2 55.3250 1.660264 -0.0037 -0.000102 58.4173 1.579466 -4 1 5 2 58.4209 1.579379 0.0036 0.000088 58.7460 1.571404 -8 1 1 2 58.7448 1.571433 -0.0012 -0.000029 59.3703 1.556350 0 0 6 2 59.3700 1.556358 -0.0003 -0.000008 59.7974 1.546243 8 0 2 2 59.7974 1.546242 0.0000 0.000000 65.0784 1.432868 -8 1 3 2 65.0804 1.432828 0.0020 0.000040 67.2161 1.392371 8 1 3 2 67.2234 1.392237 0.0073 0.000134 68.0455 1.377395 -8 0 4 2 68.0430 1.377438 -0.0025 -0.000044 70.0706 1.342437 0 2 6 2 70.0693 1.342459 -0.0013 -0.000022 70.4629 1.335917 8 2 2 2 70.4609 1.335951 -0.0020 -0.000034 rmse = 0.00003831434 A =13.2913(3) B =5.3067(3) C =9.3446(3) Alpha =90 Beta =92.134(2) Gamma =90 Volume = 658.65(3)