****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060567 Symmetry constraint is: ORTHORHOMBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.076 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 49.3185 1.848904 1 2 4 2 49.3092 1.849233 -0.0093 -0.000329 36.2745 2.479491 1 0 4 2 36.2684 2.479897 -0.0061 -0.000406 48.5043 1.878069 8 0 2 2 48.4991 1.878257 -0.0052 -0.000189 18.5723 4.793063 1 0 2 2 18.5678 4.794209 -0.0045 -0.001146 38.5280 2.339203 4 1 3 2 38.5242 2.339425 -0.0038 -0.000222 53.1443 1.724272 3 3 1 2 53.1405 1.724386 -0.0038 -0.000114 60.2292 1.537013 10 1 1 2 60.2259 1.537089 -0.0033 -0.000076 53.5849 1.711109 4 1 5 2 53.5825 1.711180 -0.0024 -0.000072 37.4880 2.401806 1 2 2 2 37.4857 2.401947 -0.0023 -0.000141 32.9489 2.722336 5 0 2 2 32.9470 2.722486 -0.0019 -0.000150 64.2266 1.450540 7 2 4 2 64.2248 1.450576 -0.0018 -0.000036 40.4502 2.232156 4 2 1 2 40.4486 2.232239 -0.0016 -0.000083 67.5096 1.387680 0 4 0 2 67.5084 1.387701 -0.0012 -0.000021 46.7753 1.943494 5 2 2 2 46.7745 1.943527 -0.0008 -0.000033 44.7821 2.025405 8 0 0 2 44.7813 2.025438 -0.0008 -0.000033 38.1707 2.360318 6 1 1 2 38.1704 2.360335 -0.0003 -0.000017 37.0576 2.428765 0 2 2 2 37.0574 2.428780 -0.0002 -0.000016 47.8372 1.902732 8 1 0 2 47.8374 1.902725 0.0002 0.000006 81.1094 1.185655 5 2 7 2 81.1096 1.185653 0.0002 0.000002 24.7041 3.611819 3 1 1 2 24.7045 3.611757 0.0004 0.000062 54.3708 1.688182 9 1 1 2 54.3714 1.688166 0.0006 0.000016 31.2618 2.865657 0 1 3 2 31.2625 2.865598 0.0007 0.000059 21.9982 4.051141 4 0 0 2 21.9997 4.050876 0.0015 0.000265 32.3012 2.775559 0 2 0 2 32.3031 2.775401 0.0019 0.000158 57.7068 1.598139 3 0 6 2 57.7095 1.598070 0.0027 0.000069 28.3618 3.152523 4 0 2 2 28.3645 3.152224 0.0027 0.000299 23.7387 3.756948 4 0 1 2 23.7415 3.756514 0.0028 0.000433 58.1622 1.586688 5 3 1 2 58.1651 1.586616 0.0029 0.000072 19.1312 4.653719 1 1 1 2 19.1343 4.652975 0.0031 0.000743 65.4001 1.427292 1 2 6 2 65.4033 1.427230 0.0032 0.000062 46.2122 1.965896 7 1 2 2 46.2154 1.965767 0.0032 0.000129 40.7711 2.215292 3 2 2 2 40.7743 2.215125 0.0032 0.000167 24.2596 3.677190 3 0 2 2 24.2634 3.676628 0.0038 0.000563 69.7762 1.347991 10 2 2 2 69.7807 1.347915 0.0045 0.000077 38.7417 2.326765 2 2 2 2 38.7465 2.326488 0.0048 0.000277 34.1896 2.626109 2 2 0 2 34.1962 2.625612 0.0066 0.000497 35.5005 2.531873 3 1 3 2 35.5075 2.531387 0.0070 0.000486 17.7251 5.021191 0 0 2 2 17.7331 5.018923 0.0080 0.002269 rmse = 0.00003654616 A = 16.2035(4) B = 5.5508(1) C = 10.0378(2) Alpha = 90. Beta = 90. Gamma = 90. Volume = 902.82(3)