****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050038 Symmetry constraint is: ORTHORHOMBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.087 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 57.7074 1.598391 3 0 6 2 57.6962 1.598677 -0.0112 -0.000285 38.1622 2.361456 6 1 1 2 38.1529 2.362010 -0.0093 -0.000555 53.5705 1.711848 4 1 5 2 53.5650 1.712013 -0.0055 -0.000164 32.9449 2.723510 5 0 2 2 32.9395 2.723945 -0.0054 -0.000435 44.7682 2.026457 8 0 0 2 44.7632 2.026674 -0.0050 -0.000217 37.0328 2.431009 0 2 2 2 37.0284 2.431288 -0.0044 -0.000280 67.4285 1.389345 0 4 0 2 67.4244 1.389420 -0.0041 -0.000075 53.0875 1.726305 3 3 1 2 53.0854 1.726368 -0.0021 -0.000063 21.9983 4.053052 4 0 0 2 21.9967 4.053348 -0.0016 -0.000295 43.0695 2.102527 6 0 3 2 43.0689 2.102555 -0.0006 -0.000028 69.7328 1.348904 10 2 2 2 69.7323 1.348913 -0.0005 -0.000009 56.4106 1.632077 5 1 5 2 56.4104 1.632082 -0.0002 -0.000005 40.4170 2.234478 4 2 1 2 40.4169 2.234481 -0.0001 -0.000003 35.4963 2.532895 3 1 3 2 35.4963 2.532896 0.0000 -0.000001 28.9970 3.085814 5 0 1 2 28.9974 3.085770 0.0004 0.000044 28.3597 3.153906 4 0 2 2 28.3604 3.153833 0.0007 0.000073 20.8794 4.268563 2 0 2 2 20.8802 4.268402 0.0008 0.000161 31.2533 2.867367 0 1 3 2 31.2541 2.867296 0.0008 0.000071 49.2794 1.850654 1 2 4 2 49.2803 1.850623 0.0009 0.000031 47.8119 1.904078 8 1 0 2 47.8133 1.904027 0.0014 0.000051 23.7368 3.758900 4 0 1 2 23.7382 3.758674 0.0014 0.000226 24.2608 3.678594 3 0 2 2 24.2623 3.678373 0.0015 0.000221 54.3412 1.689337 9 1 1 2 54.3431 1.689283 0.0019 0.000055 60.1908 1.538148 10 1 1 2 60.1932 1.538092 0.0024 0.000056 32.2694 2.779117 0 2 0 2 32.2727 2.778841 0.0033 0.000276 49.5932 1.839656 2 1 5 2 49.5980 1.839489 0.0048 0.000166 57.0459 1.615373 5 2 4 2 57.0508 1.615246 0.0049 0.000127 10.9866 8.110432 2 0 0 2 10.9916 8.106695 0.0050 0.003737 81.0605 1.186375 5 2 7 2 81.0661 1.186307 0.0056 0.000068 34.1586 2.629218 2 2 0 2 34.1656 2.628692 0.0070 0.000525 38.7090 2.329272 2 2 2 2 38.7170 2.328809 0.0080 0.000463 24.6860 3.615963 3 1 1 2 24.6940 3.614804 0.0080 0.001159 19.1174 4.659622 1 1 1 2 19.1257 4.657618 0.0083 0.002005 17.7256 5.024034 0 0 2 2 17.7373 5.020718 0.0117 0.003317 rmse = 0.00004829437 A = 16.2133(5) B = 5.5576(2) C = 10.0414(3) Alpha = 90. Beta = 90. Gamma = 90. Volume = 904.82(4)