****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R040182 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.042 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 13.9760 6.350480 2 0 0 2 13.9839 6.346887 0.0079 0.003594 19.2550 4.615836 0 0 1 2 19.2654 4.613361 0.0104 0.002475 20.7420 4.287484 -1 1 1 2 20.7420 4.287479 0.0000 0.000005 21.6197 4.115025 -2 0 1 2 21.6240 4.114219 0.0043 0.000806 23.0630 3.860191 1 1 1 2 23.0669 3.859545 0.0039 0.000646 24.2933 3.667069 1 3 0 2 24.2946 3.666876 0.0013 0.000193 25.9216 3.439914 2 0 1 2 25.9267 3.439248 0.0051 0.000666 26.6819 3.343438 -2 2 1 2 26.6693 3.344992 -0.0126 -0.001554 26.9659 3.308812 -3 1 1 2 26.9625 3.309221 -0.0034 -0.000410 31.1024 2.876935 -4 0 1 2 31.1022 2.876951 -0.0002 -0.000015 31.5202 2.839697 3 3 0 2 31.5216 2.839575 0.0014 0.000121 31.9985 2.798277 1 3 1 2 32.0004 2.798111 0.0019 0.000166 34.2812 2.616758 2 4 0 2 34.2772 2.617051 -0.0040 -0.000293 36.2574 2.478369 5 1 0 2 36.2483 2.478969 -0.0091 -0.000599 36.8672 2.438717 0 4 1 2 36.8702 2.438525 0.0030 0.000192 37.2788 2.412700 4 0 1 2 37.2742 2.412987 -0.0046 -0.000287 37.9562 2.371135 -5 1 1 2 37.9582 2.371015 0.0020 0.000120 40.9395 2.204792 2 4 1 2 40.9406 2.204733 0.0011 0.000058 42.1624 2.143563 -2 2 2 2 42.1588 2.143740 -0.0036 -0.000176 44.0256 2.056983 -4 0 2 2 44.0227 2.057109 -0.0029 -0.000127 45.7026 1.985258 6 2 0 2 45.7015 1.985302 -0.0011 -0.000045 48.7790 1.866890 -5 1 2 2 48.7869 1.866606 0.0079 0.000284 50.7013 1.800466 -2 4 2 2 50.7016 1.800455 0.0003 0.000011 53.8146 1.703336 6 4 0 2 53.8092 1.703494 -0.0054 -0.000158 55.0426 1.668175 2 4 2 2 55.0480 1.668024 0.0054 0.000151 56.3022 1.633776 -7 3 1 2 56.3060 1.633674 0.0038 0.000102 60.7000 1.525423 6 4 1 2 60.7024 1.525368 0.0024 0.000055 68.3148 1.372652 -2 4 3 2 68.3108 1.372723 -0.0040 -0.000071 rmse = 0.00004458337 A = 12.9202(6) B = 11.490(1) C = 4.6956(2) Alpha = 90. Beta = 100.742(5) Gamma = 90. Volume = 684.89(4)