****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R040088 Symmetry constraint is: HEXAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.002 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 13.8637 6.383100 1 0 1 2 13.8689 6.380737 0.0052 0.002363 17.7936 4.981071 0 2 1 2 17.7967 4.980199 0.0031 0.000872 19.2808 4.600054 3 0 0 2 19.2835 4.599412 0.0027 0.000643 21.0154 4.224093 2 1 1 2 21.0213 4.222917 0.0059 0.001177 22.2990 3.983741 2 2 0 2 22.3020 3.983207 0.0030 0.000533 25.5590 3.482500 0 1 2 2 25.5645 3.481770 0.0055 0.000731 26.3560 3.378964 1 3 1 2 26.3566 3.378884 0.0006 0.000080 28.6769 3.110538 4 0 1 2 28.6758 3.110652 -0.0011 -0.000114 29.6474 3.010882 4 1 0 2 29.6460 3.011022 -0.0014 -0.000140 30.1549 2.961352 1 2 2 2 30.1513 2.961695 -0.0036 -0.000343 30.8355 2.897519 3 2 1 2 30.8347 2.897591 -0.0008 -0.000072 34.1729 2.621777 3 1 2 2 34.1773 2.621452 0.0044 0.000325 34.7897 2.576691 0 5 1 2 34.7898 2.576687 0.0001 0.000004 36.6281 2.451467 2 4 1 2 36.6255 2.451637 -0.0026 -0.000169 37.4540 2.399283 0 0 3 2 37.4617 2.398805 0.0077 0.000478 37.8239 2.376664 2 3 2 2 37.8233 2.376699 -0.0006 -0.000035 38.3844 2.343237 5 1 1 2 38.3853 2.343187 0.0009 0.000050 41.1931 2.189714 5 0 2 2 41.1919 2.189773 -0.0012 -0.000059 41.7210 2.163218 4 3 1 2 41.7157 2.163479 -0.0053 -0.000261 42.4634 2.127099 0 3 3 2 42.4673 2.126912 0.0039 0.000186 42.7920 2.111522 4 2 2 2 42.7933 2.111458 0.0013 0.000063 44.0272 2.055102 2 2 3 2 44.0310 2.054934 0.0038 0.000168 44.3491 2.040929 1 5 2 2 44.3478 2.040986 -0.0013 -0.000057 44.8451 2.019501 1 6 1 2 44.8417 2.019646 -0.0034 -0.000145 47.3354 1.918895 3 4 2 2 47.3349 1.918916 -0.0005 -0.000020 48.4773 1.876328 1 4 3 2 48.4811 1.876191 0.0038 0.000137 49.2322 1.849309 6 2 1 2 49.2348 1.849219 0.0026 0.000090 55.3004 1.659873 0 6 3 2 55.2934 1.660066 -0.0070 -0.000193 55.9853 1.641179 2 7 1 2 55.9810 1.641295 -0.0043 -0.000116 59.7785 1.545777 4 6 1 2 59.7767 1.545820 -0.0018 -0.000043 65.8026 1.418090 6 5 1 2 65.8028 1.418087 0.0002 0.000003 69.2846 1.355079 10 0 1 2 69.2811 1.355139 -0.0035 -0.000060 78.6707 1.215246 3 4 5 2 78.6666 1.215299 -0.0041 -0.000052 81.4782 1.180317 11 1 1 2 81.4831 1.180258 0.0049 0.000059 84.1469 1.149549 10 1 3 2 84.1508 1.149506 0.0039 0.000043 rmse = 0.00003702380 A = 15.9328(2) B = 15.9328(2) C = 7.1964(2) Alpha = 90. Beta = 90. Gamma = 120. Volume = 1582.09(5)