****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060280 Symmetry constraint is: HEXAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.126 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 13.9862 6.383985 1 0 1 2 13.9922 6.381239 0.0060 0.002747 17.9252 4.979081 0 2 1 2 17.9229 4.979727 -0.0023 -0.000647 19.4077 4.599471 3 0 0 2 19.4150 4.597736 0.0073 0.001735 21.1485 4.222371 2 1 1 2 21.1494 4.222197 0.0009 0.000174 22.4336 3.981948 2 2 0 2 22.4347 3.981756 0.0011 0.000192 25.6811 3.482813 0 1 2 2 25.6846 3.482338 0.0035 0.000475 26.4859 3.378275 1 3 1 2 26.4875 3.378072 0.0016 0.000203 28.7991 3.110775 4 0 1 2 28.8078 3.109846 0.0087 0.000929 29.7733 3.010736 4 1 0 2 29.7815 3.009925 0.0082 0.000811 30.2715 2.962104 1 2 2 2 30.2752 2.961746 0.0037 0.000357 30.9673 2.896844 3 2 1 2 30.9678 2.896800 0.0005 0.000044 34.2994 2.621623 3 1 2 2 34.3040 2.621280 0.0046 0.000342 34.9230 2.576055 0 5 1 2 34.9247 2.575935 0.0017 0.000120 37.5787 2.399266 0 0 3 2 37.5784 2.399283 -0.0003 -0.000016 37.9514 2.376478 2 3 2 2 37.9524 2.376417 0.0010 0.000061 38.5248 2.342300 5 1 1 2 38.5218 2.342473 -0.0030 -0.000174 41.3272 2.189222 5 0 2 2 41.3231 2.189432 -0.0041 -0.000210 41.8574 2.162625 4 3 1 2 41.8539 2.162801 -0.0035 -0.000175 42.5925 2.126876 3 0 3 2 42.5882 2.127080 -0.0043 -0.000204 42.9289 2.110935 4 2 2 2 42.9254 2.111098 -0.0035 -0.000163 44.1594 2.054758 2 2 3 2 44.1531 2.055035 -0.0063 -0.000277 44.4833 2.040503 1 5 2 2 44.4808 2.040613 -0.0025 -0.000110 44.9791 2.019092 1 6 1 2 44.9813 2.018999 0.0022 0.000093 47.4728 1.918400 3 4 2 2 47.4696 1.918524 -0.0032 -0.000124 48.6050 1.876209 1 4 3 2 48.6065 1.876154 0.0015 0.000055 49.3859 1.848278 6 2 1 2 49.3764 1.848613 -0.0095 -0.000335 55.4144 1.660162 0 6 3 2 55.4235 1.659909 0.0091 0.000253 56.1275 1.640700 2 7 1 2 56.1258 1.640745 -0.0017 -0.000044 69.4293 1.354732 10 0 1 2 69.4328 1.354672 0.0035 0.000060 rmse = 0.00004381866 A =15.9270(4) B =15.9270(4) C =7.1978(4) Alpha =90 Beta =90 Gamma =120 Volume = 1581.26(9)