****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050284 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.040 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 9.7526 9.098423 0 1 1 2 9.7505 9.100346 -0.0021 -0.001923 13.4353 6.604261 0 0 2 2 13.4302 6.606781 -0.0051 -0.002520 13.6884 6.482357 1 0 0 2 13.6910 6.481147 0.0026 0.001210 15.4171 5.757299 1 1 0 2 15.4132 5.758739 -0.0039 -0.001440 15.6684 5.665287 0 2 1 2 15.6584 5.668897 -0.0100 -0.003611 17.7565 5.002007 1 1 1 2 17.7514 5.003423 -0.0051 -0.001416 18.8403 4.716031 -1 1 2 2 18.8348 4.717395 -0.0055 -0.001364 19.5359 4.549311 0 2 2 2 19.5322 4.550173 -0.0037 -0.000862 19.7162 4.508030 1 2 0 2 19.7141 4.508510 -0.0021 -0.000480 20.0484 4.433928 -1 2 1 2 20.0473 4.434161 -0.0011 -0.000233 21.4078 4.154823 0 1 3 2 21.4014 4.156059 -0.0064 -0.001236 22.0083 4.042593 1 1 2 2 22.0086 4.042544 0.0003 0.000049 22.3215 3.986472 0 3 1 2 22.3089 3.988695 -0.0126 -0.002223 23.4745 3.792881 -1 1 3 2 23.4740 3.792958 -0.0005 -0.000077 26.5369 3.361061 -1 2 3 2 26.5416 3.360478 0.0047 0.000583 27.0127 3.302843 0 0 4 2 27.0081 3.303390 -0.0046 -0.000547 27.6179 3.231722 -1 3 2 2 27.6131 3.232271 -0.0048 -0.000549 28.1180 3.175288 -1 0 4 2 28.1192 3.175160 0.0012 0.000128 28.5093 3.132529 -2 0 2 2 28.5053 3.132956 -0.0040 -0.000427 29.0334 3.077086 -1 1 4 2 29.0227 3.078196 -0.0107 -0.001110 30.6048 2.922374 0 2 4 2 30.5963 2.923166 -0.0085 -0.000792 31.0291 2.883322 -1 3 3 2 31.0296 2.883278 0.0005 0.000044 33.3005 2.691426 1 1 4 2 33.3003 2.691439 -0.0002 -0.000013 33.6322 2.665605 2 1 2 2 33.6324 2.665589 0.0002 0.000015 34.1073 2.629510 1 3 3 2 34.1128 2.629101 0.0055 0.000409 34.7032 2.585658 0 1 5 2 34.6983 2.586014 -0.0049 -0.000356 36.4151 2.467803 0 5 1 2 36.4394 2.466209 0.0243 0.001594 36.9128 2.435628 0 2 5 2 36.9136 2.435580 0.0008 0.000049 37.9098 2.373766 2 1 3 2 37.9136 2.373540 0.0038 0.000227 38.3707 2.346277 0 5 2 2 38.3646 2.346637 -0.0061 -0.000360 38.6432 2.330340 -1 5 1 2 38.6445 2.330267 0.0013 0.000073 39.1525 2.301161 1 3 4 2 39.1507 2.301265 -0.0018 -0.000104 39.4308 2.285541 2 3 2 2 39.4397 2.285044 0.0089 0.000497 39.7354 2.268703 -2 4 1 2 39.7459 2.268130 0.0105 0.000573 43.2458 2.092158 0 6 0 2 43.2507 2.091934 0.0049 0.000224 46.4461 1.955055 3 0 2 2 46.4391 1.955336 -0.0070 -0.000281 47.8262 1.901763 2 3 4 2 47.8270 1.901735 0.0008 0.000028 50.9593 1.791856 1 3 6 2 50.9637 1.791710 0.0044 0.000145 52.1606 1.753347 -2 1 7 2 52.1640 1.753241 0.0034 0.000105 55.5748 1.653365 1 7 2 2 55.5793 1.653241 0.0045 0.000124 60.7311 1.524653 1 8 0 2 60.7200 1.524905 -0.0111 -0.000252 62.1045 1.494171 2 6 4 2 62.1019 1.494227 -0.0026 -0.000056 rmse = 0.00005855017 A =6.5816(7) B =12.5516(6) C =13.4183(9) Alpha =90 Beta =100.021(7) Gamma =90 Volume = 1091.6(0)