****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R061041 Symmetry constraint is: CUBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.093 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 21.1054 4.224341 2 2 0 2 21.1142 4.222591 0.0088 0.001751 29.9925 2.985894 4 0 0 2 29.9932 2.985823 0.0007 0.000072 33.6211 2.670576 4 2 0 2 33.6208 2.670601 -0.0003 -0.000025 35.2961 2.547249 3 3 2 2 35.3094 2.546318 0.0133 0.000931 36.9328 2.437752 4 2 2 2 36.9303 2.437914 -0.0025 -0.000162 38.4962 2.342031 4 3 1 2 38.4921 2.342272 -0.0041 -0.000241 41.4616 2.180740 5 2 1 2 41.4656 2.180536 0.0040 0.000204 46.9447 1.937505 6 1 1 2 46.9459 1.937457 0.0012 0.000048 48.2381 1.888432 6 2 0 2 48.2390 1.888400 0.0009 0.000032 53.1926 1.723313 4 4 4 2 53.1742 1.723865 -0.0184 -0.000553 55.5183 1.656380 6 4 0 2 55.5235 1.656236 0.0052 0.000143 57.8128 1.595872 6 4 2 2 57.8082 1.595989 -0.0046 -0.000117 62.2125 1.492986 8 0 0 2 62.2160 1.492911 0.0035 0.000075 70.5524 1.335306 8 4 0 2 70.5528 1.335300 0.0004 0.000006 72.5578 1.303213 8 4 2 2 72.5638 1.303120 0.0060 0.000093 74.5574 1.273091 6 6 4 2 74.5527 1.273159 -0.0047 -0.000068 88.0871 1.108920 8 6 4 2 88.0885 1.108907 0.0014 0.000014 rmse = 0.00007348995 A =11.9433(3) B =11.9433(3) C =11.9433(3) Alpha =90 Beta =90 Gamma =90 Volume = 1703.6(1)