****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050137 Symmetry constraint is: HEXAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.024 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 14.2138 6.236474 1 1 0 2 14.2155 6.235727 0.0017 0.000747 19.6467 4.520327 0 2 1 2 19.6546 4.518527 0.0079 0.001800 23.0782 3.854671 0 1 2 2 23.0827 3.853923 0.0045 0.000748 24.3301 3.658894 2 1 1 2 24.3300 3.658909 -0.0001 -0.000015 24.7326 3.600195 3 0 0 2 24.7326 3.600198 0.0000 -0.000004 28.6304 3.117887 2 2 0 2 28.6306 3.117863 0.0002 0.000023 30.8136 2.901599 -1 3 2 2 30.8119 2.901754 -0.0017 -0.000155 31.7764 2.815778 -1 4 1 2 31.7770 2.815722 0.0006 0.000056 35.6745 2.516321 1 1 3 2 35.6728 2.516436 -0.0017 -0.000116 38.1775 2.356799 1 4 0 2 38.1761 2.356883 -0.0014 -0.000084 39.8919 2.259314 0 4 2 2 39.8928 2.259263 0.0009 0.000050 41.2959 2.185640 3 0 3 2 41.2975 2.185557 0.0016 0.000083 43.5271 2.078572 3 3 0 2 43.5270 2.078576 -0.0001 -0.000003 44.7144 2.026068 1 0 4 2 44.7130 2.026129 -0.0014 -0.000061 45.7798 1.981340 -2 6 1 2 45.7785 1.981394 -0.0013 -0.000054 47.4979 1.913564 5 0 2 2 47.4952 1.913665 -0.0027 -0.000101 49.4949 1.840891 2 1 4 2 49.4900 1.841061 -0.0049 -0.000170 51.0095 1.789703 1 4 3 2 51.0110 1.789654 0.0015 0.000048 52.9091 1.729805 5 2 0 2 52.9198 1.729479 0.0107 0.000325 55.3806 1.658280 6 -3 3 2 55.3810 1.658269 0.0004 0.000011 56.0878 1.639027 4 0 4 2 56.0826 1.639168 -0.0052 -0.000140 60.4834 1.529953 -1 3 5 2 60.4846 1.529926 0.0012 0.000027 61.5428 1.506122 0 6 3 2 61.5404 1.506176 -0.0024 -0.000053 62.1979 1.491817 0 5 4 2 62.1978 1.491819 -0.0001 -0.000003 63.0545 1.473588 8 -2 1 2 63.0497 1.473690 -0.0048 -0.000101 65.1767 1.430626 1 7 0 2 65.1794 1.430574 0.0027 0.000052 68.1518 1.375216 0 0 6 2 68.1546 1.375167 0.0028 0.000049 68.9760 1.360776 3 6 0 2 68.9777 1.360747 0.0017 0.000029 71.9855 1.311088 -4 9 2 2 71.9801 1.311173 -0.0054 -0.000085 74.7588 1.269158 -1 8 3 2 74.7591 1.269153 0.0003 0.000004 75.5165 1.258290 4 -2 6 2 75.5216 1.258218 0.0051 0.000072 78.3584 1.219600 9 -3 3 2 78.3556 1.219636 -0.0028 -0.000036 79.8822 1.200117 9 0 0 2 79.8862 1.200066 0.0040 0.000050 80.8856 1.187737 1 4 6 2 80.8828 1.187770 -0.0028 -0.000034 rmse = 0.00004087826 A = 12.4714(2) B = 12.4714(2) C = 8.2509(2) Alpha = 90. Beta = 90. Gamma = 120. Volume = 1111.40(3)