****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050521 Symmetry constraint is: ORTHORHOMBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.024 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 17.5453 5.057330 0 1 1 2 17.5470 5.056853 0.0017 0.000477 19.2418 4.614544 0 0 2 2 19.2452 4.613735 0.0034 0.000809 21.0323 4.225129 1 1 1 2 21.0310 4.225382 -0.0013 -0.000253 22.4792 3.956051 1 0 2 2 22.4768 3.956475 -0.0024 -0.000424 25.0958 3.548799 2 0 1 2 25.0894 3.549690 -0.0064 -0.000891 26.9383 3.309894 1 1 2 2 26.9330 3.310536 -0.0053 -0.000642 27.4926 3.244349 2 1 0 2 27.4889 3.244773 -0.0037 -0.000425 29.5454 3.023256 0 2 0 2 29.5504 3.022755 0.0050 0.000502 31.3164 2.856076 1 0 3 2 31.3182 2.855917 0.0018 0.000160 33.2926 2.690800 1 2 1 2 33.2901 2.690996 -0.0025 -0.000196 33.7620 2.654429 2 1 2 2 33.7661 2.654119 0.0041 0.000310 34.7328 2.582376 1 1 3 2 34.7341 2.582278 0.0013 0.000097 35.4939 2.528689 0 2 2 2 35.4977 2.528426 0.0038 0.000263 36.3611 2.470306 3 0 1 2 36.3630 2.470179 0.0019 0.000127 39.1348 2.301265 2 2 1 2 39.1326 2.301389 -0.0022 -0.000125 40.8263 2.209683 1 0 4 2 40.8275 2.209618 0.0012 0.000065 49.7003 1.833745 0 2 4 2 49.6976 1.833839 -0.0027 -0.000094 56.7136 1.622399 4 2 0 2 56.7141 1.622387 0.0005 0.000013 rmse = 0.00002584665 A = 7.6912(3) B = 6.0455(3) C = 9.2274(4) Alpha = 90. Beta = 90. Gamma = 90. Volume = 429.05(2)