****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050060 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: 0.000 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 18.8677 4.699456 0 0 1 2 18.8686 4.699243 0.0009 0.000213 18.9823 4.671342 -2 0 1 2 18.9848 4.670730 0.0025 0.000612 20.6997 4.287487 -1 1 1 2 20.7003 4.287355 0.0006 0.000132 22.1949 4.001916 0 2 0 2 22.1988 4.001230 0.0039 0.000687 24.6107 3.614283 3 1 0 2 24.6153 3.613619 0.0046 0.000664 25.3168 3.515056 1 1 1 2 25.3182 3.514866 0.0014 0.000190 25.4893 3.491658 -3 1 1 2 25.4940 3.491030 0.0047 0.000628 26.6572 3.341272 2 2 0 2 26.6548 3.341568 -0.0024 -0.000296 28.2782 3.153315 -4 0 1 2 28.2803 3.153087 0.0021 0.000228 34.3914 2.605504 1 3 0 2 34.3923 2.605435 0.0009 0.000068 35.3228 2.538906 -2 0 2 2 35.3246 2.538778 0.0018 0.000128 36.0511 2.489268 2 2 1 2 36.0510 2.489275 -0.0001 -0.000007 36.3388 2.470217 -5 1 1 2 36.3402 2.470127 0.0014 0.000090 37.8182 2.376916 -1 1 2 2 37.8165 2.377020 -0.0017 -0.000104 38.2794 2.349332 0 0 2 2 38.2745 2.349621 -0.0049 -0.000289 38.5116 2.335700 -4 0 2 2 38.5173 2.335365 0.0057 0.000335 40.9104 2.204111 1 3 1 2 40.9130 2.203976 0.0026 0.000135 43.6927 2.069988 -5 1 2 2 43.6940 2.069931 0.0013 0.000057 45.2926 2.000517 0 4 0 2 45.2903 2.000615 -0.0023 -0.000098 46.3800 1.956114 2 0 2 2 46.3771 1.956229 -0.0029 -0.000115 46.7927 1.939819 -6 0 2 2 46.7924 1.939831 -0.0003 -0.000013 47.8291 1.900176 2 4 0 2 47.8277 1.900228 -0.0014 -0.000052 48.7079 1.867927 3 3 1 2 48.7075 1.867941 -0.0004 -0.000014 54.6418 1.678269 1 3 2 2 54.6376 1.678389 -0.0042 -0.000120 57.5138 1.601103 -1 1 3 2 57.5175 1.601008 0.0037 0.000095 57.7907 1.594088 -5 1 3 2 57.7853 1.594223 -0.0054 -0.000136 58.0851 1.586707 1 5 0 2 58.0820 1.586784 -0.0031 -0.000077 58.9111 1.566414 0 0 3 2 58.9111 1.566414 0.0000 0.000000 61.0763 1.515968 -8 2 1 2 61.0745 1.516008 -0.0018 -0.000040 62.6619 1.481366 1 5 1 2 62.6632 1.481338 0.0013 0.000027 63.1619 1.470837 3 3 2 2 63.1633 1.470809 0.0014 0.000028 63.9345 1.454914 7 3 0 2 63.9375 1.454852 0.0030 0.000061 67.1596 1.392667 -6 4 2 2 67.1599 1.392661 0.0003 0.000006 68.8519 1.362508 -5 5 1 2 68.8515 1.362516 -0.0004 -0.000007 70.5547 1.333740 0 6 0 2 70.5545 1.333743 -0.0002 -0.000004 71.6024 1.316777 2 2 3 2 71.6025 1.316776 0.0001 0.000001 74.3303 1.275058 -9 3 1 2 74.3288 1.275081 -0.0015 -0.000022 74.7177 1.269405 -4 0 4 2 74.7188 1.269389 0.0011 0.000016 78.4997 1.217445 -7 5 1 2 78.5003 1.217437 0.0006 0.000008 89.2435 1.096605 -3 7 1 2 89.2449 1.096592 0.0014 0.000014 rmse = 0.00002662506 A =13.1288(2) B =8.00246(8) C =5.07774(7) Alpha =90 Beta =112.262(2) Gamma =90 Volume = 493.715(9)