****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050021 Symmetry constraint is: TETRAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.061 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 11.3843 7.807743 1 0 1 2 11.3974 7.798770 0.0131 0.008973 14.0103 6.343284 1 1 0 2 14.0158 6.340781 0.0055 0.002504 19.5859 4.542663 1 0 3 2 19.5914 4.541385 0.0055 0.001278 22.5506 3.950086 0 0 4 2 22.5507 3.950068 0.0001 0.000018 24.9361 3.576420 2 1 2 2 24.9396 3.575922 0.0035 0.000498 26.6246 3.352796 1 1 4 2 26.6252 3.352717 0.0006 0.000078 28.1833 3.170408 2 2 0 2 28.1835 3.170390 0.0002 0.000017 30.0169 2.980392 1 0 5 2 30.0168 2.980406 -0.0001 -0.000014 31.8392 2.813519 2 1 4 2 31.8318 2.814160 -0.0074 -0.000641 33.6041 2.669409 3 1 2 2 33.6099 2.668958 0.0058 0.000451 35.9965 2.496990 3 1 3 2 35.9995 2.496789 0.0030 0.000200 36.2195 2.482100 2 1 5 2 36.2201 2.482060 0.0006 0.000040 36.9908 2.432012 1 1 6 2 36.9913 2.431982 0.0005 0.000029 41.0316 2.200996 2 1 6 2 41.0273 2.201216 -0.0043 -0.000220 41.2669 2.188970 1 0 7 2 41.2682 2.188902 0.0013 0.000068 45.2470 2.004976 4 2 0 2 45.2433 2.005131 -0.0037 -0.000155 47.7583 1.905107 4 1 4 2 47.7564 1.905180 -0.0019 -0.000073 53.1756 1.722859 1 0 9 2 53.1750 1.722878 -0.0006 -0.000019 58.4191 1.579926 0 0 10 2 58.4150 1.580027 -0.0041 -0.000101 59.7969 1.546734 3 2 8 2 59.7998 1.546665 0.0029 0.000069 71.6668 1.316718 0 0 12 2 71.6686 1.316689 0.0018 0.000029 76.7917 1.241036 4 2 10 2 76.7922 1.241030 0.0005 0.000007 rmse = 0.00002990212 A = 8.9672(3) B = 8.9672(3) C = 15.8002(3) Alpha = 90. Beta = 90. Gamma = 90. Volume = 1270.51(8)