****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050301 Symmetry constraint is: HEXAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.035 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 13.8685 6.396177 1 0 1 2 13.8732 6.394036 0.0047 0.002141 17.7919 4.990804 0 2 1 2 17.7968 4.989433 0.0049 0.001370 19.2926 4.605136 3 0 0 2 19.2877 4.606294 -0.0049 -0.001158 21.0151 4.230778 2 1 1 2 21.0174 4.230322 0.0023 0.000456 22.3050 3.988559 2 2 0 2 22.3016 3.989168 -0.0034 -0.000609 25.5378 3.489816 0 1 2 2 25.5408 3.489417 0.0030 0.000399 26.3456 3.384474 1 3 1 2 26.3454 3.384497 -0.0002 -0.000022 28.6646 3.115386 4 0 1 2 28.6613 3.115741 -0.0033 -0.000355 29.6317 3.015753 4 1 0 2 29.6340 3.015527 0.0023 0.000225 30.1162 2.968274 1 2 2 2 30.1229 2.967627 0.0067 0.000647 30.8216 2.901852 3 2 1 2 30.8170 2.902278 -0.0046 -0.000426 33.7039 2.659731 3 3 0 2 33.7076 2.659445 0.0037 0.000286 34.1387 2.626810 3 1 2 2 34.1440 2.626415 0.0053 0.000395 34.7700 2.580500 0 5 1 2 34.7660 2.580790 -0.0040 -0.000290 36.0045 2.494715 0 4 2 2 36.0045 2.494717 0.0000 -0.000001 36.5978 2.455584 2 4 1 2 36.5988 2.455518 0.0010 0.000066 37.4103 2.404048 0 0 3 2 37.4080 2.404188 -0.0023 -0.000141 37.7842 2.381091 2 3 2 2 37.7852 2.381031 0.0010 0.000060 38.3514 2.347138 5 1 1 2 38.3558 2.346879 0.0044 0.000259 41.1589 2.193151 5 0 2 2 41.1490 2.193656 -0.0099 -0.000505 41.6821 2.166800 4 3 1 2 41.6809 2.166862 -0.0012 -0.000062 42.4045 2.131513 3 0 3 2 42.4080 2.131345 0.0035 0.000168 42.7478 2.115172 4 2 2 2 42.7480 2.115161 0.0002 0.000011 43.9658 2.059312 2 2 3 2 43.9697 2.059137 0.0039 0.000175 44.2999 2.044541 1 5 2 2 44.3001 2.044531 0.0002 0.000009 44.8026 2.022743 1 6 1 2 44.8016 2.022787 -0.0010 -0.000044 45.4717 1.994499 4 4 0 2 45.4697 1.994584 -0.0020 -0.000085 47.2835 1.922156 3 4 2 2 47.2825 1.922195 -0.0010 -0.000039 49.1889 1.852010 6 2 1 2 49.1870 1.852077 -0.0019 -0.000067 52.4391 1.744536 0 2 4 2 52.4335 1.744709 -0.0056 -0.000172 52.8597 1.731632 0 7 2 2 52.8592 1.731649 -0.0005 -0.000016 54.1826 1.692408 2 6 2 2 54.1881 1.692248 0.0055 0.000160 55.2179 1.663081 0 6 3 2 55.2156 1.663144 -0.0023 -0.000063 55.9204 1.643829 2 7 1 2 55.9209 1.643814 0.0005 0.000015 57.7591 1.595764 5 5 0 2 57.7629 1.595667 0.0038 0.000097 59.7201 1.547932 4 6 1 2 59.7093 1.548186 -0.0108 -0.000254 60.2641 1.535245 9 0 0 2 60.2560 1.535431 -0.0081 -0.000186 60.5216 1.529324 7 2 2 2 60.5360 1.528995 0.0144 0.000329 62.5726 1.484007 2 4 4 2 62.5817 1.483813 0.0091 0.000193 65.7306 1.420107 6 5 1 2 65.7232 1.420250 -0.0074 -0.000143 68.0493 1.377230 3 8 1 2 68.0467 1.377276 -0.0026 -0.000047 69.1938 1.357207 10 0 1 2 69.1940 1.357202 0.0002 0.000004 69.9550 1.344282 5 6 2 2 69.9588 1.344218 0.0038 0.000065 75.2016 1.262931 5 4 4 2 75.2046 1.262888 0.0030 0.000043 76.3286 1.247056 1 5 5 2 76.3206 1.247167 -0.0080 -0.000111 77.0111 1.237693 0 11 1 2 77.0158 1.237629 0.0047 0.000064 84.0115 1.151428 10 1 3 2 84.0119 1.151423 0.0004 0.000004 rmse = 0.00005745412 A =15.9567(3) B =15.9567(3) C =7.2126(3) Alpha =90 Beta =90 Gamma =120 Volume = 1590.40(6)