****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050336 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.036 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 9.8245 9.028154 0 2 0 2 9.8263 9.026475 0.0018 0.001679 10.5303 8.422511 1 1 0 2 10.5336 8.419910 0.0033 0.002601 18.1758 4.886261 -1 1 1 2 18.1776 4.885792 0.0018 0.000468 19.6945 4.512076 0 4 0 2 19.6894 4.513238 -0.0051 -0.001162 22.9406 3.879435 -1 3 1 2 22.9395 3.879624 -0.0011 -0.000190 27.2418 3.275085 2 4 0 2 27.2436 3.274877 0.0018 0.000208 28.5707 3.125511 3 1 0 2 28.5757 3.124973 0.0050 0.000538 30.3768 2.943448 2 2 1 2 30.3731 2.943794 -0.0037 -0.000347 31.8875 2.807205 3 3 0 2 31.8941 2.806637 0.0066 0.000569 32.7912 2.731791 -3 3 1 2 32.7842 2.732362 -0.0070 -0.000571 33.0808 2.708509 1 5 1 2 33.0820 2.708416 0.0012 0.000093 34.5931 2.593362 0 6 1 2 34.5877 2.593754 -0.0054 -0.000392 35.3841 2.537121 -2 0 2 2 35.3773 2.537595 -0.0068 -0.000474 38.5178 2.337418 -3 5 1 2 38.5184 2.337383 0.0006 0.000035 38.7779 2.322322 -4 2 1 2 38.7830 2.322029 0.0051 0.000294 39.5638 2.277942 -3 1 2 2 39.5683 2.277692 0.0045 0.000249 41.7407 2.163931 2 6 1 2 41.7432 2.163806 0.0025 0.000125 44.2255 2.047846 2 0 2 2 44.2258 2.047831 0.0003 0.000015 48.8106 1.865515 -1 9 1 2 48.8120 1.865467 0.0014 0.000049 55.6513 1.651166 4 6 1 2 55.6534 1.651107 0.0021 0.000058 56.1678 1.637191 4 8 0 2 56.1586 1.637439 -0.0092 -0.000248 56.9175 1.617380 1 11 0 2 56.9200 1.617314 0.0025 0.000066 73.0930 1.294101 -2 12 2 2 73.0939 1.294087 0.0009 0.000013 rmse = 0.00004206996 A = 9.8392(7) B = 18.0529(6) C = 5.2900(4) Alpha = 90. Beta = 104.666(5) Gamma = 90. Volume = 909.03(7)