****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050274 Symmetry constraint is: HEXAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.080 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 10.9059 8.165251 1 0 0 2 10.9163 8.157411 0.0104 0.007839 16.9142 5.262151 1 0 1 2 16.9198 5.260425 0.0056 0.001726 21.8457 4.079778 2 0 0 2 21.8515 4.078706 0.0058 0.001073 22.9402 3.886865 1 1 1 2 22.9405 3.886813 0.0003 0.000052 25.4355 3.509726 2 0 1 2 25.4419 3.508860 0.0064 0.000865 25.9497 3.441119 0 0 2 2 25.9479 3.441349 -0.0018 -0.000230 28.1982 3.170850 1 0 2 2 28.1992 3.170744 0.0010 0.000107 29.0125 3.083434 1 2 0 2 29.0146 3.083212 0.0021 0.000222 31.8566 2.813649 1 2 1 2 31.8550 2.813785 -0.0016 -0.000136 32.2682 2.778603 1 1 2 2 32.2681 2.778611 -0.0001 -0.000008 32.9951 2.718883 3 0 0 2 32.9919 2.719137 -0.0032 -0.000254 34.1393 2.630116 2 0 2 2 34.1380 2.630212 -0.0013 -0.000096 35.5451 2.529017 3 0 1 2 35.5463 2.528933 0.0012 0.000084 39.2774 2.296377 1 2 2 2 39.2775 2.296373 0.0001 0.000003 39.8864 2.262637 3 1 0 2 39.8897 2.262459 0.0033 0.000178 42.0847 2.149166 3 1 1 2 42.0817 2.149315 -0.0030 -0.000149 43.9405 2.062440 1 1 3 2 43.9384 2.062531 -0.0021 -0.000092 44.4615 2.039430 4 0 0 2 44.4633 2.039353 0.0018 0.000077 45.3881 1.999852 2 0 3 2 45.3940 1.999605 0.0059 0.000247 46.7819 1.943363 2 2 2 2 46.7808 1.943406 -0.0011 -0.000043 48.1706 1.890438 3 1 2 2 48.1690 1.890497 -0.0016 -0.000059 48.6891 1.871478 3 2 0 2 48.6902 1.871439 0.0011 0.000040 49.5578 1.840635 1 2 3 2 49.5593 1.840581 0.0015 0.000053 50.5758 1.805889 2 3 1 2 50.5763 1.805873 0.0005 0.000016 51.3569 1.780199 4 1 0 2 51.3602 1.780093 0.0033 0.000106 53.2651 1.720738 0 0 4 2 53.2672 1.720675 0.0021 0.000064 55.9608 1.643948 2 3 2 2 55.9565 1.644063 -0.0043 -0.000115 57.2110 1.610907 1 3 3 2 57.2107 1.610916 -0.0003 -0.000009 60.0476 1.541308 4 2 0 2 60.0348 1.541606 -0.0128 -0.000297 60.5114 1.530584 3 3 1 2 60.5114 1.530584 0.0000 0.000000 63.0757 1.474309 5 0 2 2 63.0806 1.474205 0.0049 0.000104 65.1120 1.432980 1 5 1 2 65.1106 1.433007 -0.0014 -0.000027 71.7130 1.316284 3 4 1 2 71.7110 1.316316 -0.0020 -0.000032 72.3484 1.306267 2 5 0 2 72.3507 1.306231 0.0023 0.000036 75.6664 1.256954 1 2 5 2 75.6663 1.256954 -0.0001 -0.000001 76.1979 1.249494 4 3 2 2 76.1943 1.249544 -0.0036 -0.000050 76.5930 1.244023 1 6 0 2 76.5951 1.243994 0.0021 0.000029 78.2881 1.221247 5 2 2 2 78.2903 1.221218 0.0022 0.000029 83.5011 1.157673 3 4 3 2 83.4917 1.157780 -0.0094 -0.000107 88.5807 1.103875 5 3 2 2 88.5907 1.103776 0.0100 0.000099 rmse = 0.00005011247 A =9.4194(1) B =9.4194(1) C =6.8827(2) Alpha =90 Beta =90 Gamma =120 Volume = 528.85(2)