****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R040132 Symmetry constraint is: HEXAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.022 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 14.2072 6.238315 1 1 0 2 14.2126 6.235963 0.0054 0.002352 19.6509 4.518824 0 2 1 2 19.6514 4.518714 0.0005 0.000110 23.0726 3.855201 0 1 2 2 23.0792 3.854109 0.0066 0.001092 24.3239 3.659458 2 1 1 2 24.3266 3.659056 0.0027 0.000403 24.7222 3.601344 3 0 0 2 24.7292 3.600335 0.0070 0.001009 27.2048 3.277810 2 0 2 2 27.1991 3.278484 -0.0057 -0.000674 28.6261 3.118090 2 2 0 2 28.6271 3.117982 0.0010 0.000109 30.8059 2.902087 -1 3 2 2 30.8081 2.901881 0.0022 0.000207 31.7732 2.815848 -1 4 1 2 31.7734 2.815833 0.0002 0.000015 35.6633 2.516922 2 -1 3 2 35.6687 2.516557 0.0054 0.000366 38.1706 2.357067 1 4 0 2 38.1722 2.356973 0.0016 0.000094 39.8829 2.259673 0 4 2 2 39.8887 2.259357 0.0058 0.000316 41.2915 2.185742 3 0 3 2 41.2932 2.185656 0.0017 0.000086 43.5233 2.078637 3 3 0 2 43.5229 2.078654 -0.0004 -0.000018 44.7112 2.026103 1 0 4 2 44.7083 2.026229 -0.0029 -0.000126 45.7804 1.981217 -2 6 1 2 45.7742 1.981470 -0.0062 -0.000253 47.4850 1.913963 5 0 2 2 47.4908 1.913742 0.0058 0.000221 49.4879 1.841052 2 1 4 2 49.4851 1.841148 -0.0028 -0.000096 50.6843 1.800346 6 0 0 2 50.6897 1.800167 0.0054 0.000179 51.0086 1.789654 1 4 3 2 51.0062 1.789731 -0.0024 -0.000077 52.0723 1.755555 1 5 2 2 52.0729 1.755534 0.0006 0.000020 52.9185 1.729447 5 2 0 2 52.9153 1.729545 -0.0032 -0.000098 55.3782 1.658281 6 -3 3 2 55.3761 1.658339 -0.0021 -0.000059 56.0872 1.638979 4 0 4 2 56.0774 1.639242 -0.0098 -0.000263 56.3894 1.630907 -3 7 2 2 56.3850 1.631025 -0.0044 -0.000118 56.9795 1.615404 -1 7 1 2 56.9847 1.615270 0.0052 0.000134 60.4807 1.529960 -1 3 5 2 60.4790 1.529999 -0.0017 -0.000039 61.5399 1.506133 0 6 3 2 61.5352 1.506238 -0.0047 -0.000105 62.1900 1.491936 0 5 4 2 62.1923 1.491885 0.0023 0.000051 63.0375 1.473895 8 -2 1 2 63.0446 1.473746 0.0071 0.000149 65.1804 1.430507 1 7 0 2 65.1742 1.430628 -0.0062 -0.000121 68.1517 1.375175 0 0 6 2 68.1483 1.375235 -0.0034 -0.000060 71.9685 1.311319 -4 9 2 2 71.9745 1.311224 0.0060 0.000094 74.7542 1.269190 7 1 3 2 74.7532 1.269205 -0.0010 -0.000015 75.5129 1.258307 4 -2 6 2 75.5149 1.258278 0.0020 0.000029 78.3518 1.219655 9 -3 3 2 78.3495 1.219685 -0.0023 -0.000030 79.8818 1.200092 9 0 0 2 79.8802 1.200112 -0.0016 -0.000020 80.8747 1.187840 1 4 6 2 80.8759 1.187826 0.0012 0.000014 85.7291 1.132552 2 1 7 2 85.7333 1.132507 0.0042 0.000045 rmse = 0.00004816287 A = 12.4719(2) B = 12.4719(2) C = 8.2514(2) Alpha = 90. Beta = 90. Gamma = 120. Volume = 1111.54(3)