****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060021 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 8.614710.288048 1 0 1 2 8.6224 10.278820 0.0077 0.009228 10.9903 8.063514 0 1 2 2 10.9909 8.063097 0.0006 0.000417 11.8020 7.509421 0 0 3 2 11.8075 7.505929 0.0055 0.003492 13.2881 6.671031 1 1 0 2 13.2903 6.669933 0.0022 0.001098 15.8499 5.596254 0 2 1 2 15.8530 5.595172 0.0031 0.001083 17.2649 5.139932 2 0 2 2 17.2667 5.139410 0.0018 0.000522 17.5384 5.060265 1 0 4 2 17.5372 5.060604 -0.0012 -0.000339 17.8014 4.985979 1 1 3 2 17.8019 4.985831 0.0005 0.000148 20.7407 4.284621 2 1 1 2 20.7308 4.286646 -0.0099 -0.002025 21.1949 4.193700 0 1 5 2 21.1831 4.196003 -0.0118 -0.002303 21.8382 4.071443 1 2 2 2 21.8403 4.071054 0.0021 0.000388 23.1038 3.850935 3 0 0 2 23.1041 3.850888 0.0003 0.000048 25.0735 3.552375 2 0 5 2 25.0786 3.551656 0.0051 0.000718 25.8260 3.450440 2 1 4 2 25.8274 3.450253 0.0014 0.000187 26.7316 3.335449 2 2 0 2 26.7355 3.334967 0.0039 0.000482 28.1217 3.173492 1 3 1 2 28.1336 3.172179 0.0119 0.001314 28.4750 3.134878 1 2 5 2 28.4747 3.134914 -0.0003 -0.000036 28.8095 3.099202 1 0 7 2 28.8120 3.098933 0.0025 0.000269 28.9674 3.082651 3 1 2 2 28.9759 3.081766 0.0085 0.000885 31.2197 2.865008 4 0 1 2 31.2232 2.864698 0.0035 0.000310 31.9918 2.797544 0 4 2 2 31.9913 2.797586 -0.0005 -0.000041 34.3435 2.611019 3 1 5 2 34.3467 2.610786 0.0032 0.000233 35.6067 2.521160 4 1 0 2 35.6091 2.520998 0.0024 0.000163 36.9748 2.430887 0 4 5 2 36.9703 2.431175 -0.0045 -0.000288 37.6323 2.389882 4 1 3 2 37.6335 2.389805 0.0012 0.000076 38.0391 2.365236 1 2 8 2 38.0299 2.365788 -0.0092 -0.000552 39.6990 2.270014 1 3 7 2 39.6967 2.270138 -0.0023 -0.000125 40.5766 2.222886 3 3 0 2 40.5685 2.223311 -0.0081 -0.000425 40.8245 2.209950 1 0 10 2 40.8199 2.210186 -0.0046 -0.000236 46.1919 1.964726 4 2 5 2 46.1958 1.964568 0.0039 0.000158 46.6361 1.947031 5 1 4 2 46.6398 1.946884 0.0037 0.000147 49.4512 1.842519 1 3 10 2 49.4567 1.842325 0.0055 0.000193 51.4442 1.775683 1 4 9 2 51.4390 1.775851 -0.0052 -0.000168 55.0508 1.667518 4 4 0 2 55.0520 1.667483 0.0012 0.000035 58.1398 1.586017 2 6 2 2 58.1369 1.586089 -0.0029 -0.000073 59.8327 1.545103 1 6 7 2 59.8284 1.545203 -0.0043 -0.000100 62.9563 1.475713 5 4 1 2 62.9433 1.475986 -0.0130 -0.000273 63.8328 1.457537 1 5 11 2 63.8472 1.457244 0.0144 0.000293 68.1547 1.375216 8 0 5 2 68.1602 1.375118 0.0055 0.000098 75.0464 1.265046 4 0 16 2 75.0391 1.265151 -0.0073 -0.000105 83.9598 1.151918 5 3 14 2 83.9640 1.151871 0.0042 0.000047 rmse = 0.00005972785 A =13.3399(4) B =13.3399(4) C =22.518(1) Alpha =90 Beta =90 Gamma =120 Volume = 3470.2(0)