****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060402 Symmetry constraint is: HEXAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.009 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 14.9703 5.916678 1 0 1 2 14.9618 5.920006 -0.0085 -0.003328 15.9858 5.542812 0 0 3 2 15.9885 5.541891 0.0027 0.000921 17.5936 5.039464 0 1 2 2 17.5961 5.038767 0.0025 0.000697 24.3480 3.654063 1 1 0 2 24.3238 3.657651 -0.0242 -0.003588 25.6109 3.476602 1 0 4 2 25.6211 3.475237 0.0102 0.001365 28.6946 3.109487 0 2 1 2 28.6743 3.111645 -0.0203 -0.002158 29.2439 3.052299 1 1 3 2 29.2399 3.052709 -0.0040 -0.000410 32.2820 2.771558 0 0 6 2 32.2893 2.770945 0.0073 0.000612 35.6070 2.519930 0 2 4 2 35.6150 2.519383 0.0080 0.000547 40.5179 2.225044 1 0 7 2 40.5388 2.223943 0.0209 0.001101 45.9679 1.973066 0 3 3 2 45.9613 1.973335 -0.0066 -0.000269 62.7269 1.480185 4 0 4 2 62.7356 1.480001 0.0087 0.000183 63.1214 1.471879 0 2 10 2 63.1100 1.472116 -0.0114 -0.000238 rmse = 0.00011133004 A =7.3153(9) B =7.3153(9) C =16.626(2) Alpha =90 Beta =90 Gamma =120 Volume = 770.5(0)