****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050623 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.034 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 12.3749 7.166231 0 2 0 2 12.3762 7.165506 0.0013 0.000725 19.4933 4.557864 0 0 1 2 19.4941 4.557674 0.0008 0.000190 19.8875 4.468247 1 1 0 2 19.8904 4.467605 0.0029 0.000642 20.4572 4.344875 0 1 1 2 20.4646 4.343317 0.0074 0.001558 23.1406 3.846013 0 2 1 2 23.1427 3.845667 0.0021 0.000346 24.8613 3.583219 0 4 0 2 24.8646 3.582753 0.0033 0.000466 25.4472 3.501921 -1 1 1 2 25.4487 3.501715 0.0015 0.000206 27.0534 3.297281 0 3 1 2 27.0509 3.297575 -0.0025 -0.000294 27.6751 3.224515 -1 2 1 2 27.6726 3.224801 -0.0025 -0.000286 30.3090 2.949716 1 1 1 2 30.3090 2.949713 0.0000 0.000003 31.0486 2.881040 -1 3 1 2 31.0524 2.880693 0.0038 0.000348 31.7798 2.816330 0 4 1 2 31.7759 2.816667 -0.0039 -0.000337 32.2269 2.778229 1 2 1 2 32.2245 2.778431 -0.0024 -0.000201 35.2944 2.543246 -1 4 1 2 35.2925 2.543378 -0.0019 -0.000133 36.7277 2.447126 1 5 0 2 36.7243 2.447343 -0.0034 -0.000217 37.6620 2.388483 0 6 0 2 37.6617 2.388502 -0.0003 -0.000019 38.2806 2.351263 2 0 0 2 38.2857 2.350960 0.0051 0.000303 39.5445 2.278912 0 0 2 2 39.5458 2.278837 0.0013 0.000075 41.5873 2.171476 0 2 2 2 41.5837 2.171658 -0.0036 -0.000182 43.5687 2.077127 1 5 1 2 43.5698 2.077079 0.0011 0.000048 45.1641 2.007336 -1 3 2 2 45.1701 2.007085 0.0060 0.000251 45.5315 1.991977 -1 6 1 2 45.5270 1.992165 -0.0045 -0.000189 46.5157 1.952065 2 0 1 2 46.5176 1.951988 0.0019 0.000077 50.5454 1.805376 -2 0 2 2 50.5391 1.805588 -0.0063 -0.000212 50.9656 1.791463 0 8 0 2 50.9682 1.791377 0.0026 0.000086 55.7373 1.648772 0 6 2 2 55.7367 1.648787 -0.0006 -0.000016 56.7060 1.622867 -1 6 2 2 56.7067 1.622848 0.0007 0.000018 60.0570 1.540024 1 8 1 2 60.0602 1.539950 0.0032 0.000074 61.9946 1.496435 1 6 2 2 61.9866 1.496608 -0.0080 -0.000173 64.3193 1.447815 0 3 3 2 64.3214 1.447772 0.0021 0.000043 69.5668 1.350819 1 2 3 2 69.5677 1.350803 0.0009 0.000016 70.2788 1.338860 -2 3 3 2 70.2799 1.338841 0.0011 0.000019 75.9260 1.252654 0 11 1 2 75.9265 1.252646 0.0005 0.000007 rmse = 0.00003534130 A = 4.7789(3) B = 14.3310(3) C = 4.6323(1) Alpha = 90. Beta = 100.301(2) Gamma = 90. Volume = 312.14(2)