****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050098 Symmetry constraint is: ORTHORHOMBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.010 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 16.1498 5.487140 0 1 1 2 16.1533 5.485942 0.0035 0.001198 17.6203 5.032120 1 0 1 2 17.6279 5.029956 0.0076 0.002163 19.4653 4.558867 0 0 2 2 19.4627 4.559459 -0.0026 -0.000592 21.8914 4.058572 1 1 1 2 21.8946 4.057983 0.0032 0.000589 25.9328 3.434265 0 2 0 2 25.9358 3.433876 0.0030 0.000390 27.7441 3.213950 1 1 2 2 27.7432 3.214055 -0.0009 -0.000105 29.6132 3.015141 2 0 0 2 29.6130 3.015158 -0.0002 -0.000017 31.5292 2.836087 1 2 1 2 31.5300 2.836017 0.0008 0.000069 32.1876 2.779543 0 1 3 2 32.1874 2.779561 -0.0002 -0.000019 32.4135 2.760679 2 1 0 2 32.4120 2.760804 -0.0015 -0.000125 32.6303 2.742824 0 2 2 2 32.6285 2.742971 -0.0018 -0.000147 32.9810 2.714446 1 0 3 2 32.9827 2.714314 0.0017 0.000132 33.9079 2.642312 2 1 1 2 33.9073 2.642358 -0.0006 -0.000046 39.5108 2.279467 0 0 4 2 39.5061 2.279730 -0.0047 -0.000263 39.7531 2.266126 2 2 0 2 39.7610 2.265695 0.0079 0.000431 41.0254 2.198720 2 2 1 2 41.0230 2.198841 -0.0024 -0.000121 42.1875 2.140788 2 0 3 2 42.1905 2.140642 0.0030 0.000146 44.2955 2.043653 2 1 3 2 44.2952 2.043668 -0.0003 -0.000015 46.2208 1.962889 3 0 1 2 46.2185 1.962980 -0.0023 -0.000091 50.1907 1.816507 2 2 3 2 50.1887 1.816574 -0.0020 -0.000068 51.0493 1.787946 2 3 1 2 51.0511 1.787888 0.0018 0.000058 52.3764 1.745714 1 0 5 2 52.3771 1.745693 0.0007 0.000021 57.2923 1.607026 2 2 4 2 57.2923 1.607027 0.0000 -0.000001 59.3531 1.556042 1 2 5 2 59.3487 1.556148 -0.0044 -0.000106 62.3930 1.487320 4 0 1 2 62.3898 1.487389 -0.0032 -0.000069 64.1393 1.450967 1 4 3 2 64.1369 1.451016 -0.0024 -0.000049 65.8155 1.418009 2 4 2 2 65.8155 1.418009 0.0000 0.000000 67.3237 1.389856 0 2 6 2 67.3279 1.389781 0.0042 0.000076 71.3344 1.321228 4 2 2 2 71.3374 1.321179 0.0030 0.000049 rmse = 0.00003050536 A = 6.0303(1) B = 6.8677(2) C = 9.1189(2) Alpha = 90. Beta = 90. Gamma = 90. Volume = 377.65(1)