****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060943 Symmetry constraint is: HEXAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.030 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 11.0601 8.014689 1 0 0 2 11.0675 8.009306 0.0074 0.005383 19.3167 4.598250 0 0 2 2 19.3209 4.597253 0.0042 0.000997 22.3013 3.988326 1 0 2 2 22.3081 3.987128 0.0068 0.001197 27.3599 3.260515 1 1 2 2 27.3624 3.260225 0.0025 0.000290 29.5855 3.019861 2 0 2 2 29.5877 3.019642 0.0022 0.000219 31.1065 2.875438 2 1 1 2 31.1070 2.875394 0.0005 0.000044 33.5650 2.670043 3 0 0 2 33.5685 2.669769 0.0035 0.000274 35.5055 2.528313 2 1 2 2 35.5055 2.528314 0.0000 -0.000001 39.1894 2.298529 0 0 4 2 39.1877 2.298626 -0.0017 -0.000098 40.6095 2.221307 3 1 0 2 40.6081 2.221382 -0.0014 -0.000075 40.8385 2.209369 1 0 4 2 40.8372 2.209436 -0.0013 -0.000066 41.8264 2.159404 3 1 1 2 41.8294 2.159258 0.0030 0.000146 45.4853 1.993726 2 0 4 2 45.4892 1.993564 0.0039 0.000162 49.5945 1.837624 3 2 0 2 49.5992 1.837461 0.0047 0.000164 50.7447 1.798613 3 1 3 2 50.7442 1.798628 -0.0005 -0.000015 52.3352 1.747601 4 1 0 2 52.3296 1.747774 -0.0056 -0.000173 53.3362 1.717120 4 1 1 2 53.3393 1.717028 0.0031 0.000092 56.4292 1.630066 2 2 4 2 56.4274 1.630113 -0.0018 -0.000047 57.5170 1.601780 5 0 0 2 57.5138 1.601861 -0.0032 -0.000081 58.5521 1.575891 3 2 3 2 58.5503 1.575936 -0.0018 -0.000045 60.3885 1.532263 0 0 6 2 60.3818 1.532418 -0.0067 -0.000155 61.0061 1.518214 4 1 3 2 61.0044 1.518252 -0.0017 -0.000038 63.6437 1.461471 3 3 2 2 63.6455 1.461434 0.0018 0.000037 63.9768 1.454659 1 1 6 2 63.9786 1.454624 0.0018 0.000036 68.2908 1.372855 5 1 2 2 68.2898 1.372873 -0.0010 -0.000018 79.1228 1.209794 4 3 3 2 79.1226 1.209798 -0.0002 -0.000003 79.5003 1.204993 2 1 7 2 79.5027 1.204963 0.0024 0.000030 81.2794 1.183041 5 2 3 2 81.2741 1.183105 -0.0053 -0.000064 83.7476 1.154328 6 0 4 2 83.7456 1.154350 -0.0020 -0.000022 84.8134 1.142517 4 3 4 2 84.8109 1.142544 -0.0025 -0.000027 86.9259 1.120089 5 2 4 2 86.9364 1.119981 0.0105 0.000108 rmse = 0.00004546410 A =9.2484(1) B =9.2484(1) C =9.1945(2) Alpha =90 Beta =90 Gamma =120 Volume = 681.06(2)