****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050200 Symmetry constraint is: ORTHORHOMBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.041 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 20.2092 4.399209 0 2 0 2 20.2164 4.397648 0.0072 0.001560 21.1981 4.195769 0 0 2 2 21.1985 4.195695 0.0004 0.000073 21.6398 4.110953 1 1 0 2 21.6448 4.110019 0.0050 0.000934 22.8523 3.895111 0 2 1 2 22.8520 3.895164 -0.0003 -0.000053 24.1293 3.691433 1 1 1 2 24.1318 3.691063 0.0025 0.000370 27.9455 3.194662 1 2 0 2 27.9451 3.194711 -0.0004 -0.000049 29.4392 3.035655 0 2 2 2 29.4389 3.035690 -0.0003 -0.000034 29.9428 2.985666 1 2 1 2 29.9429 2.985656 0.0001 0.000010 30.4585 2.936212 1 1 2 2 30.4603 2.936045 0.0018 0.000167 36.2334 2.479856 1 3 0 2 36.2340 2.479817 0.0006 0.000039 37.5399 2.396403 1 0 3 2 37.5345 2.396734 -0.0054 -0.000331 37.8393 2.378107 1 3 1 2 37.8386 2.378147 -0.0007 -0.000040 38.1405 2.359996 0 2 3 2 38.1377 2.360165 -0.0028 -0.000169 38.9604 2.312146 1 1 3 2 38.9557 2.312415 -0.0047 -0.000269 41.0472 2.199170 0 4 0 2 41.0539 2.198824 0.0067 0.000346 41.6048 2.170947 2 1 1 2 41.6086 2.170760 0.0038 0.000187 42.9837 2.104376 1 2 3 2 42.9815 2.104481 -0.0022 -0.000105 44.0699 2.054948 2 2 0 2 44.0685 2.055009 -0.0014 -0.000062 45.6440 1.987609 1 4 0 2 45.6419 1.987697 -0.0021 -0.000088 48.7351 1.868415 1 1 4 2 48.7323 1.868517 -0.0028 -0.000102 49.0890 1.855759 1 3 3 2 49.0939 1.855585 0.0049 0.000174 50.0762 1.821433 2 3 0 2 50.0770 1.821406 0.0008 0.000027 50.8319 1.796092 1 4 2 2 50.8252 1.796314 -0.0067 -0.000222 51.3228 1.780045 2 3 1 2 51.3255 1.779958 0.0027 0.000087 54.9477 1.670790 2 3 2 2 54.9486 1.670765 0.0009 0.000025 55.4801 1.655999 2 2 3 2 55.4764 1.656102 -0.0037 -0.000103 56.8127 1.620250 1 4 3 2 56.8123 1.620260 -0.0004 -0.000010 57.7034 1.597323 2 4 0 2 57.7021 1.597356 -0.0013 -0.000033 60.3443 1.533532 2 1 4 2 60.3456 1.533503 0.0013 0.000029 60.6507 1.526511 2 3 3 2 60.6586 1.526330 0.0079 0.000181 62.4960 1.485770 1 2 5 2 62.4973 1.485742 0.0013 0.000027 63.6530 1.461505 3 2 0 2 63.6521 1.461524 -0.0009 -0.000019 65.8403 1.418119 1 5 3 2 65.8411 1.418104 0.0008 0.000015 67.3553 1.389838 1 3 5 2 67.3522 1.389894 -0.0031 -0.000056 68.1609 1.375351 2 3 4 2 68.1607 1.375354 -0.0002 -0.000004 69.3031 1.355433 3 0 3 2 69.2996 1.355494 -0.0035 -0.000060 69.9356 1.344707 2 1 5 2 69.9374 1.344677 0.0018 0.000030 71.0520 1.326281 1 6 2 2 71.0486 1.326336 -0.0034 -0.000055 72.8141 1.298449 0 6 3 2 72.8181 1.298388 0.0040 0.000061 73.9544 1.281212 1 2 6 2 73.9568 1.281176 0.0024 0.000036 79.7826 1.201574 0 6 4 2 79.7805 1.201600 -0.0021 -0.000026 84.9191 1.141484 4 1 1 2 84.9196 1.141479 0.0005 0.000005 rmse = 0.00003610842 A = 4.64881(8) B = 8.7952(2) C = 8.3913(2) Alpha = 90. Beta = 90. Gamma = 90. Volume = 343.104(8)