****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050172 Symmetry constraint is: HEXAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.039 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 13.8544 6.404671 1 0 1 2 13.8585 6.402801 0.0041 0.001870 19.2544 4.615235 3 0 0 2 19.2579 4.614412 0.0035 0.000823 20.9842 4.237816 2 1 1 2 20.9880 4.237052 0.0038 0.000763 22.2651 3.996397 2 2 0 2 22.2662 3.996198 0.0011 0.000199 25.5077 3.494456 0 1 2 2 25.5115 3.493940 0.0038 0.000516 30.0837 2.971829 1 2 2 2 30.0834 2.971856 -0.0003 -0.000027 30.7717 2.906849 3 2 1 2 30.7683 2.907159 -0.0034 -0.000309 34.1000 2.630030 3 1 2 2 34.0957 2.630349 -0.0043 -0.000319 34.7066 2.585387 0 5 1 2 34.7095 2.585173 0.0029 0.000213 37.7366 2.384252 2 3 2 2 37.7291 2.384710 -0.0075 -0.000458 38.2928 2.350855 5 1 1 2 38.2922 2.350891 -0.0006 -0.000036 41.0815 2.197330 5 0 2 2 41.0856 2.197118 0.0041 0.000212 41.6054 2.170837 4 3 1 2 41.6105 2.170584 0.0051 0.000254 42.3487 2.134403 3 0 3 2 42.3515 2.134267 0.0028 0.000136 42.6761 2.118768 4 2 2 2 42.6812 2.118526 0.0051 0.000242 43.9123 2.061892 2 2 3 2 43.9096 2.062013 -0.0027 -0.000121 44.2382 2.047442 1 5 2 2 44.2299 2.047807 -0.0083 -0.000365 47.2018 1.925462 3 4 2 2 47.2057 1.925310 0.0039 0.000151 48.3408 1.882684 1 4 3 2 48.3432 1.882597 0.0024 0.000087 55.1318 1.665597 0 6 3 2 55.1289 1.665679 -0.0029 -0.000082 55.8262 1.646499 2 7 1 2 55.8199 1.646669 -0.0063 -0.000170 62.4860 1.485949 2 4 4 2 62.4870 1.485928 0.0010 0.000021 71.8176 1.313980 10 1 0 2 71.8200 1.313942 0.0024 0.000038 rmse = 0.00004072547 A = 15.9847(4) B = 15.9847(4) C = 7.2216(3) Alpha = 90. Beta = 90. Gamma = 120. Volume = 1598.02(8)