****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R070394 Symmetry constraint is: CUBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.022 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 12.0520 7.350986 1 1 0 2 12.0581 7.347250 0.0061 0.003737 17.0655 5.198205 2 0 0 2 17.0751 5.195290 0.0096 0.002915 20.9423 4.242829 2 1 1 2 20.9468 4.241937 0.0045 0.000893 24.2324 3.673172 2 2 0 2 24.2294 3.673625 -0.0030 -0.000453 29.7884 2.998991 2 2 2 2 29.7832 2.999502 -0.0052 -0.000512 32.2272 2.777233 3 2 1 2 32.2300 2.776999 0.0028 0.000233 34.5186 2.597819 4 0 0 2 34.5210 2.597645 0.0024 0.000174 36.6749 2.449784 3 3 0 2 36.6858 2.449083 0.0109 0.000701 40.7218 2.215044 3 3 2 2 40.7173 2.215279 -0.0045 -0.000235 44.4468 2.037572 4 3 1 2 44.4425 2.037760 -0.0043 -0.000188 47.9359 1.897021 5 2 1 2 47.9351 1.897052 -0.0008 -0.000030 49.6107 1.836801 4 4 0 2 49.6104 1.836812 -0.0003 -0.000011 54.4044 1.685668 6 1 1 2 54.4077 1.685575 0.0033 0.000093 58.9363 1.566344 6 2 2 2 58.9324 1.566439 -0.0039 -0.000095 61.8325 1.499717 4 4 4 2 61.8310 1.499751 -0.0015 -0.000034 76.6936 1.241854 6 5 3 2 76.6894 1.241912 -0.0042 -0.000058 83.0846 1.161764 8 4 0 2 83.0900 1.161702 0.0054 0.000062 rmse = 0.00004515270 A =10.3906(2) B =10.3906(2) C =10.3906(2) Alpha =90 Beta =90 Gamma =90 Volume = 1121.81(6)