****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060085 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.053 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 26.7055 3.341867 0 2 1 2 26.7092 3.341406 0.0037 0.000461 27.6767 3.226539 2 2 0 2 27.6815 3.225987 0.0048 0.000552 29.8929 2.991756 -2 2 1 2 29.8981 2.991246 0.0052 0.000509 30.3938 2.943495 3 1 0 2 30.3922 2.943644 -0.0016 -0.000148 30.9176 2.894725 -3 1 1 2 30.9165 2.894823 -0.0011 -0.000098 35.0325 2.563043 -1 3 1 2 35.0339 2.562943 0.0014 0.000099 35.5535 2.526612 0 0 2 2 35.5566 2.526401 0.0031 0.000212 35.7990 2.509821 2 2 1 2 35.7993 2.509800 0.0003 0.000020 39.2840 2.294517 3 1 1 2 39.2708 2.295260 -0.0132 -0.000742 40.7912 2.213037 1 1 2 2 40.7919 2.213001 0.0007 0.000036 42.0291 2.150590 3 3 0 2 42.0277 2.150658 -0.0014 -0.000067 42.4248 2.131417 -3 3 1 2 42.4253 2.131395 0.0005 0.000022 42.9489 2.106581 -4 2 1 2 42.9489 2.106580 0.0000 0.000002 44.4730 2.037775 0 4 1 2 44.4672 2.038028 -0.0058 -0.000253 44.9168 2.018642 -4 0 2 2 44.9222 2.018410 0.0054 0.000232 46.1163 1.968829 -1 3 2 2 46.1178 1.968767 0.0015 0.000062 50.4120 1.810491 1 3 2 2 50.4041 1.810758 -0.0079 -0.000267 52.2584 1.750717 1 5 0 2 52.2707 1.750334 0.0123 0.000383 59.2518 1.559489 6 0 0 2 59.2554 1.559404 0.0036 0.000085 59.7833 1.546876 3 5 0 2 59.7734 1.547109 -0.0099 -0.000233 60.4943 1.530369 -6 0 2 2 60.4904 1.530459 -0.0039 -0.000090 61.6667 1.504031 -1 3 3 2 61.6686 1.503990 0.0019 0.000041 65.8189 1.418766 5 3 1 2 65.8248 1.418653 0.0059 0.000112 70.7799 1.330916 -7 1 2 2 70.7790 1.330931 -0.0009 -0.000014 rmse = 0.00006418666 A =9.7395(4) B =8.9089(5) C =5.2597(4) Alpha =90 Beta =106.123(5) Gamma =90 Volume = 438.42(3)