****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050472 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.019 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 17.9661 4.938497 0 1 1 2 17.9691 4.937678 0.0030 0.000819 27.4671 3.246811 -2 1 1 2 27.4614 3.247468 -0.0057 -0.000657 29.8121 2.996375 0 0 2 2 29.8080 2.996780 -0.0041 -0.000405 34.3049 2.613309 0 3 1 2 34.3072 2.613141 0.0023 0.000168 38.0129 2.366351 2 1 1 2 38.0192 2.365975 0.0063 0.000375 39.4025 2.285998 1 3 1 2 39.3992 2.286180 -0.0033 -0.000183 39.6323 2.273264 -3 1 1 2 39.6326 2.273246 0.0003 0.000018 42.8567 2.109321 -1 1 3 2 42.8591 2.109210 0.0024 0.000111 46.6284 1.947035 0 1 3 2 46.6218 1.947294 -0.0066 -0.000259 50.5061 1.806206 2 4 0 2 50.5103 1.806064 0.0042 0.000142 53.7012 1.705994 2 2 2 2 53.7016 1.705984 0.0004 0.000011 55.8228 1.646055 0 3 3 2 55.8288 1.645893 0.0060 0.000162 59.2174 1.559505 -2 5 1 2 59.2122 1.559631 -0.0052 -0.000125 64.9162 1.435646 2 1 3 2 64.9144 1.435682 -0.0018 -0.000036 69.6934 1.348428 -2 5 3 2 69.6944 1.348411 0.0010 0.000017 rmse = 0.00004797754 A = 7.0736(8) B = 8.7109(5) C = 6.5582(5) Alpha = 90. Beta = 113.950(6) Gamma = 90. Volume = 369.31(3)