****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060635 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 11.1853 7.931765 1 1 0 2 11.1999 7.921408 0.0146 0.010357 14.0510 6.315320 1 0 1 2 14.0614 6.310660 0.0104 0.004660 17.9907 4.937221 0 2 1 2 17.9958 4.935832 0.0051 0.001389 19.4334 4.573079 3 0 0 2 19.4319 4.573427 -0.0015 -0.000348 21.2261 4.190006 2 1 1 2 21.2305 4.189150 0.0044 0.000856 22.4633 3.961549 2 2 0 2 22.4681 3.960704 0.0048 0.000845 25.9155 3.440324 0 1 2 2 25.9178 3.440018 0.0023 0.000306 26.5861 3.354920 1 3 1 2 26.5878 3.354712 0.0017 0.000207 28.9210 3.088785 4 0 1 2 28.9179 3.089112 -0.0031 -0.000327 29.8525 2.994363 4 1 0 2 29.8561 2.994011 0.0036 0.000353 30.5081 2.931410 1 2 2 2 30.5089 2.931336 0.0008 0.000074 31.0885 2.877924 3 2 1 2 31.0875 2.878014 -0.0010 -0.000090 34.5450 2.597136 3 1 2 2 34.5444 2.597178 -0.0006 -0.000042 35.0654 2.559732 0 5 1 2 35.0634 2.559874 -0.0020 -0.000143 36.9069 2.435992 2 4 1 2 36.9093 2.435842 0.0024 0.000150 37.9911 2.368856 0 0 3 2 37.9885 2.369015 -0.0026 -0.000159 38.2044 2.356106 2 3 2 2 38.2026 2.356213 -0.0018 -0.000106 38.6825 2.328049 5 1 1 2 38.6790 2.328252 -0.0035 -0.000203 39.4025 2.287109 6 0 0 2 39.4096 2.286714 0.0071 0.000395 39.7106 2.270053 1 1 3 2 39.7172 2.269689 0.0066 0.000365 41.5920 2.171515 5 0 2 2 41.5847 2.171877 -0.0073 -0.000362 42.0261 2.150062 4 3 1 2 42.0290 2.149920 0.0029 0.000141 43.0007 2.103516 0 3 3 2 42.9999 2.103553 -0.0008 -0.000037 43.1924 2.094615 4 2 2 2 43.1933 2.094575 0.0009 0.000040 44.5750 2.032744 2 2 3 2 44.5670 2.033089 -0.0080 -0.000345 45.8132 1.980596 4 4 0 2 45.8192 1.980352 0.0060 0.000244 47.7637 1.904101 3 4 2 2 47.7570 1.904353 -0.0067 -0.000252 49.6002 1.837757 6 2 1 2 49.5950 1.837937 -0.0052 -0.000180 55.8765 1.645139 0 6 3 2 55.8714 1.645277 -0.0051 -0.000138 56.3810 1.631599 2 7 1 2 56.3870 1.631438 0.0060 0.000160 58.2245 1.584216 5 5 0 2 58.2219 1.584282 -0.0026 -0.000065 61.1040 1.516228 7 2 2 2 61.1139 1.516006 0.0099 0.000222 62.2371 1.491300 0 5 4 2 62.2316 1.491420 -0.0055 -0.000120 69.7872 1.347181 10 0 1 2 69.7888 1.347154 0.0016 0.000027 72.5730 1.302148 10 1 0 2 72.5650 1.302271 -0.0080 -0.000123 75.2591 1.262173 5 0 5 2 75.2620 1.262132 0.0029 0.000041 76.1734 1.249274 5 4 4 2 76.1782 1.249208 0.0048 0.000066 rmse = 0.00005182014 A =15.8428(3) B =15.8428(3) C =7.1070(2) Alpha =90 Beta =90 Gamma =120 Volume = 1544.84(7)