****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060875 Symmetry constraint is: HEXAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.027 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 12.6775 6.991388 1 1 0 2 12.6830 6.988367 0.0055 0.003021 17.4662 5.080932 0 2 1 2 17.4685 5.080276 0.0023 0.000656 20.3793 4.359792 0 1 2 2 20.3779 4.360096 -0.0014 -0.000304 21.6396 4.108327 2 1 1 2 21.6349 4.109210 -0.0047 -0.000883 22.0391 4.034660 3 0 0 2 22.0387 4.034736 -0.0004 -0.000076 25.4983 3.494028 2 2 0 2 25.4971 3.494184 -0.0012 -0.000156 27.2804 3.269467 1 2 2 2 27.2811 3.269388 0.0007 0.000079 28.2624 3.157952 1 3 1 2 28.2481 3.159524 -0.0143 -0.001572 31.4402 2.845362 1 1 3 2 31.4348 2.845839 -0.0054 -0.000477 33.9387 2.641223 4 1 0 2 33.9370 2.641354 -0.0017 -0.000131 35.3187 2.541043 0 4 2 2 35.3317 2.540138 0.0130 0.000905 38.7157 2.325390 2 2 3 2 38.7128 2.325559 -0.0029 -0.000169 39.2606 2.294340 1 0 4 2 39.2568 2.294553 -0.0038 -0.000213 40.5917 2.222072 2 4 1 2 40.5946 2.221920 0.0029 0.000152 42.0246 2.149512 5 0 2 2 42.0226 2.149608 -0.0020 -0.000096 43.4786 2.080894 3 -1 4 2 43.4733 2.081136 -0.0053 -0.000241 44.0609 2.054718 6 -2 2 2 44.0635 2.054605 0.0026 0.000113 46.0438 1.970687 -1 6 2 2 46.0317 1.971178 -0.0121 -0.000491 46.8635 1.938090 2 5 0 2 46.8601 1.938224 -0.0034 -0.000134 48.7989 1.865610 6 -3 3 2 48.7961 1.865709 -0.0028 -0.000099 49.7799 1.831099 3 4 2 2 49.7861 1.830886 0.0062 0.000213 50.3436 1.811898 1 6 1 2 50.3731 1.810905 0.0295 0.000994 52.8809 1.730737 1 2 5 2 52.8848 1.730617 0.0039 0.000120 54.1438 1.693292 6 0 3 2 54.1392 1.693425 -0.0046 -0.000133 55.8469 1.645596 7 -2 3 2 55.8396 1.645795 -0.0073 -0.000198 57.4625 1.603088 1 7 0 2 57.4565 1.603241 -0.0060 -0.000153 59.2937 1.557852 0 0 6 2 59.2896 1.557951 -0.0041 -0.000099 64.0308 1.453497 3 0 6 2 64.0373 1.453365 0.0065 0.000131 66.9129 1.397692 5 5 0 2 66.9139 1.397673 0.0010 0.000019 68.4666 1.369700 6 3 3 2 68.4645 1.369737 -0.0021 -0.000036 75.7313 1.255289 7 4 0 2 75.7413 1.255148 0.0100 0.000141 77.3399 1.233136 6 0 6 2 77.3458 1.233056 0.0059 0.000080 82.8771 1.164196 -4 11 3 2 82.8733 1.164240 -0.0038 -0.000044 84.2384 1.148811 10 1 0 2 84.2321 1.148880 -0.0063 -0.000070 87.1962 1.117277 8 -1 6 2 87.1933 1.117306 -0.0029 -0.000030 rmse = 0.00008488594 A =13.9767(4) B =13.9767(4) C =9.3477(4) Alpha =90 Beta =90 Gamma =120 Volume = 1581.42(9)