****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R070091 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 7.773111.378365 1 1 0 2 7.7787 11.370184 0.0056 0.008180 9.2327 9.580688 2 0 0 2 9.2371 9.576149 0.0044 0.004539 12.5224 7.068264 0 2 0 2 12.5286 7.064797 0.0062 0.003467 12.6931 6.973517 1 0 1 2 12.6968 6.971483 0.0037 0.002034 13.3790 6.617250 0 1 1 2 13.3851 6.614234 0.0061 0.003016 15.2225 5.819262 3 1 0 2 15.2263 5.817818 0.0038 0.001444 17.8629 4.964130 1 2 1 2 17.8697 4.962245 0.0068 0.001884 18.5207 4.789183 4 0 0 2 18.5250 4.788074 0.0043 0.001109 22.2026 4.002260 3 2 1 2 22.2010 4.002543 -0.0016 -0.000283 22.4244 3.963155 4 2 0 2 22.4221 3.963552 -0.0023 -0.000396 22.9164 3.879134 4 1 1 2 22.9202 3.878493 0.0038 0.000641 23.4639 3.789806 3 3 0 2 23.4623 3.790061 -0.0016 -0.000256 23.7682 3.741950 0 0 2 2 23.7648 3.742483 -0.0034 -0.000533 24.0615 3.696979 5 1 0 2 24.0613 3.697017 -0.0002 -0.000038 25.0359 3.555200 1 1 2 2 25.0383 3.554869 0.0024 0.000332 25.2012 3.532245 0 4 0 2 25.2001 3.532399 -0.0011 -0.000153 25.5437 3.485637 2 0 2 2 25.5429 3.485742 -0.0008 -0.000105 26.1123 3.410984 5 0 1 2 26.1209 3.409886 0.0086 0.001098 26.8949 3.313443 2 4 0 2 26.8894 3.314114 -0.0055 -0.000671 27.9340 3.192462 6 0 0 2 27.9377 3.192050 0.0037 0.000412 29.0629 3.070931 5 2 1 2 29.0632 3.070898 0.0003 0.000033 30.0521 2.972029 5 3 0 2 30.0552 2.971732 0.0031 0.000297 31.0916 2.874962 6 1 1 2 31.0936 2.874781 0.0020 0.000181 32.8951 2.721296 4 2 2 2 32.8971 2.721133 0.0020 0.000163 36.9950 2.428504 6 0 2 2 36.9928 2.428642 -0.0022 -0.000138 42.9528 2.104366 9 1 0 2 42.9542 2.104301 0.0014 0.000065 44.2276 2.046609 9 0 1 2 44.2207 2.046914 -0.0069 -0.000304 45.7572 1.981674 8 4 0 2 45.7547 1.981776 -0.0025 -0.000102 46.1466 1.965851 9 2 1 2 46.1415 1.966055 -0.0051 -0.000205 47.4426 1.915117 10 0 0 2 47.4396 1.915230 -0.0030 -0.000113 48.6278 1.871164 0 0 4 2 48.6257 1.871242 -0.0021 -0.000077 57.7246 1.595999 12 0 0 2 57.7236 1.596025 -0.0010 -0.000025 61.9458 1.496969 11 3 2 2 61.9536 1.496799 0.0078 0.000171 rmse = 0.00003247148 A =19.1523(4) B =14.130(1) C =7.4850(4) Alpha =90 Beta =90 Gamma =90 Volume = 2025.5(2)