****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R040065 Symmetry constraint is: CUBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.062 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 30.1981 2.963018 4 0 0 2 30.1988 2.962946 0.0007 0.000072 33.8554 2.650238 4 2 0 2 33.8567 2.650140 0.0013 0.000098 35.5565 2.527024 3 3 2 2 35.5596 2.526809 0.0031 0.000214 37.1881 2.419628 4 2 2 2 37.1943 2.419236 0.0062 0.000392 38.7697 2.324323 4 3 1 2 38.7696 2.324326 -0.0001 -0.000004 41.7697 2.163806 5 2 1 2 41.7692 2.163830 -0.0005 -0.000024 43.2011 2.095266 4 4 0 2 43.2043 2.095120 0.0032 0.000146 47.3039 1.922420 6 1 1 2 47.2989 1.922614 -0.0050 -0.000194 48.6089 1.873748 6 2 0 2 48.6038 1.873932 -0.0051 -0.000183 53.5808 1.710808 4 4 4 2 53.5859 1.710658 0.0051 0.000150 55.9600 1.643496 6 4 0 2 55.9581 1.643547 -0.0019 -0.000051 57.1269 1.612629 5 5 2 2 57.1194 1.612824 -0.0075 -0.000195 58.2692 1.583672 6 4 2 2 58.2656 1.583761 -0.0036 -0.000090 62.7210 1.481429 8 0 0 2 62.7189 1.481473 -0.0021 -0.000044 63.8109 1.458703 7 4 1 2 63.8035 1.458854 -0.0074 -0.000151 71.1407 1.325190 8 4 0 2 71.1481 1.325070 0.0074 0.000120 73.1787 1.293198 8 4 2 2 73.1828 1.293136 0.0041 0.000063 75.1907 1.263478 6 6 4 2 75.1958 1.263405 0.0051 0.000074 76.1919 1.249334 8 5 1 2 76.1952 1.249288 0.0033 0.000046 80.1485 1.197269 8 5 3 2 80.1532 1.197211 0.0047 0.000058 88.9241 1.100323 8 6 4 2 88.9152 1.100411 -0.0089 -0.000087 rmse = 0.00006292096 A = 11.8517(2) B = 11.8517(2) C = 11.8517(2) Alpha = 90. Beta = 90. Gamma = 90. Volume = 1664.75(8)