****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060535 Symmetry constraint is: ORTHORHOMBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.063 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 17.3940 5.112473 0 2 0 2 17.3963 5.111811 0.0023 0.000662 22.9097 3.889165 0 2 1 2 22.9106 3.889019 0.0009 0.000145 23.9096 3.728306 1 0 1 2 23.9124 3.727873 0.0028 0.000433 32.3419 2.771019 1 3 0 2 32.3396 2.771210 -0.0023 -0.000191 35.7301 2.515169 1 3 1 2 35.7287 2.515266 -0.0014 -0.000097 36.5398 2.461175 1 1 2 2 36.5379 2.461298 -0.0019 -0.000123 38.3131 2.351053 0 4 1 2 38.3143 2.350984 0.0012 0.000069 39.7034 2.271740 1 2 2 2 39.7039 2.271711 0.0005 0.000029 40.0683 2.251856 1 4 0 2 40.0663 2.251965 -0.0020 -0.000109 41.8019 2.162246 2 1 1 2 41.7981 2.162435 -0.0038 -0.000189 46.7307 1.944715 0 4 2 2 46.7359 1.944510 0.0052 0.000206 48.4704 1.878811 1 5 0 2 48.4704 1.878809 0.0000 0.000002 52.2559 1.751097 2 2 2 2 52.2541 1.751154 -0.0018 -0.000057 54.8938 1.672925 2 4 1 2 54.8980 1.672806 0.0042 0.000119 56.1331 1.638851 0 6 1 2 56.1289 1.638965 -0.0042 -0.000114 56.8231 1.620555 1 3 3 2 56.8292 1.620396 0.0061 0.000160 58.6690 1.573835 0 4 3 2 58.6685 1.573846 -0.0005 -0.000011 61.9510 1.498015 0 0 4 2 61.9476 1.498088 -0.0034 -0.000074 62.7340 1.481168 0 6 2 2 62.7341 1.481167 0.0001 0.000001 rmse = 0.00003486339 A = 4.7614(3) B = 10.2236(3) C = 5.9923(2) Alpha = 90. Beta = 90. Gamma = 90. Volume = 291.70(2)