****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050414 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.044 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 9.8674 8.996677 0 2 0 2 9.8786 8.986411 0.0112 0.010266 10.4727 8.475802 1 1 0 2 10.4787 8.470959 0.0060 0.004843 18.2256 4.875272 0 1 1 2 18.2369 4.872281 0.0113 0.002990 18.5022 4.802833 2 0 0 2 18.5041 4.802338 0.0019 0.000495 19.7858 4.493353 0 4 0 2 19.7865 4.493205 0.0007 0.000147 22.2738 3.995748 -2 1 1 2 22.2757 3.995412 0.0019 0.000335 23.0219 3.867319 0 3 1 2 23.0269 3.866494 0.0050 0.000825 27.1983 3.281247 2 4 0 2 27.2002 3.281022 0.0019 0.000225 28.3402 3.151372 3 1 0 2 28.3350 3.151941 -0.0052 -0.000569 29.4221 3.037731 2 1 1 2 29.4163 3.038313 -0.0058 -0.000582 30.2939 2.952139 -3 2 1 2 30.2896 2.952554 -0.0043 -0.000414 30.5230 2.930469 0 5 1 2 30.5199 2.930765 -0.0031 -0.000296 31.7036 2.823831 3 3 0 2 31.7056 2.823653 0.0020 0.000178 32.6856 2.741085 2 3 1 2 32.6856 2.741088 0.0000 -0.000003 33.1708 2.702037 -2 5 1 2 33.1676 2.702289 -0.0032 -0.000253 34.7481 2.582754 -1 6 1 2 34.7462 2.582888 -0.0019 -0.000134 35.4863 2.530632 0 0 2 2 35.4822 2.530914 -0.0041 -0.000282 37.6297 2.391095 3 5 0 2 37.6351 2.390763 0.0054 0.000332 39.3640 2.289532 0 7 1 2 39.3589 2.289816 -0.0051 -0.000284 39.5950 2.276690 1 1 2 2 39.5914 2.276891 -0.0036 -0.000201 40.9330 2.205226 0 4 2 2 40.9344 2.205152 0.0014 0.000074 41.7690 2.162953 -3 6 1 2 41.7716 2.162825 0.0026 0.000129 44.1919 2.049704 -4 0 2 2 44.2084 2.048976 0.0165 0.000727 46.4491 1.955122 1 9 0 2 46.4480 1.955167 -0.0011 -0.000044 47.6165 1.909832 5 1 0 2 47.6106 1.910057 -0.0059 -0.000224 48.3675 1.881891 3 6 1 2 48.3615 1.882109 -0.0060 -0.000218 49.0338 1.857843 0 9 1 2 49.0395 1.857641 0.0057 0.000202 49.8576 1.829031 5 3 0 2 49.8525 1.829205 -0.0051 -0.000174 55.4814 1.656058 -5 6 1 2 55.4607 1.656629 -0.0207 -0.000571 56.0490 1.640612 4 8 0 2 56.0527 1.640511 0.0037 0.000101 57.1882 1.610582 1 11 0 2 57.1816 1.610752 -0.0066 -0.000170 57.5503 1.601299 6 0 0 2 57.5707 1.600779 0.0204 0.000519 58.6324 1.574275 -2 5 3 2 58.6319 1.574287 -0.0005 -0.000012 60.0093 1.541376 4 0 2 2 60.0108 1.541341 0.0015 0.000035 61.9390 1.497871 0 12 0 2 61.9452 1.497735 0.0062 0.000135 64.4463 1.445474 5 6 1 2 64.4445 1.445511 -0.0018 -0.000036 68.2930 1.373071 -7 1 2 2 68.2984 1.372975 0.0054 0.000096 71.5437 1.318419 6 5 1 2 71.5361 1.318541 -0.0076 -0.000122 72.4529 1.304087 -3 1 4 2 72.4569 1.304025 0.0040 0.000062 73.4417 1.288941 0 12 2 2 73.4411 1.288950 -0.0006 -0.000009 80.0684 1.198043 3 11 2 2 80.0735 1.197980 0.0051 0.000063 83.0923 1.161927 -6 0 4 2 83.0860 1.161999 -0.0063 -0.000073 85.9084 1.130885 7 9 0 2 85.9085 1.130884 0.0001 0.000002 rmse = 0.00007847339 A =9.9977(4) B =17.9728(8) C =5.2690(2) Alpha =90 Beta =106.118(4) Gamma =90 Volume = 909.54(5)