****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R040110 Symmetry constraint is: ORTHORHOMBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.035 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 13.6222 6.511644 0 0 1 2 13.6250 6.510315 0.0028 0.001329 18.4057 4.825458 0 2 0 2 18.4172 4.822461 0.0115 0.002997 18.6410 4.764960 2 0 0 2 18.6426 4.764543 0.0016 0.000416 18.9118 4.697209 1 1 1 2 18.9188 4.695491 0.0070 0.001719 20.6525 4.304393 1 2 0 2 20.6601 4.302828 0.0076 0.001565 20.8187 4.270346 2 1 0 2 20.8118 4.271748 -0.0069 -0.001402 22.9553 3.876873 0 2 1 2 22.9658 3.875122 0.0105 0.001752 26.3045 3.389698 2 2 0 2 26.3074 3.389332 0.0029 0.000365 27.4132 3.254895 0 0 2 2 27.4109 3.255157 -0.0023 -0.000263 29.3219 3.046962 1 3 0 2 29.3287 3.046269 0.0068 0.000693 29.6209 3.016846 3 1 0 2 29.6197 3.016966 -0.0012 -0.000120 30.4637 2.935179 1 1 2 2 30.4724 2.934363 0.0087 0.000816 32.4569 2.759139 1 3 1 2 32.4567 2.759157 -0.0002 -0.000018 32.7267 2.736981 3 1 1 2 32.7225 2.737326 -0.0042 -0.000345 33.6410 2.664579 2 3 0 2 33.6354 2.665010 -0.0056 -0.000432 33.7974 2.652592 3 2 0 2 33.7966 2.652655 -0.0008 -0.000063 36.5759 2.457017 3 2 1 2 36.5829 2.456563 0.0070 0.000453 39.3911 2.287503 0 3 2 2 39.3929 2.287405 0.0018 0.000099 39.9058 2.259152 3 3 0 2 39.8984 2.259555 -0.0074 -0.000403 41.0315 2.199680 1 4 1 2 41.0245 2.200039 -0.0070 -0.000359 41.4373 2.179053 4 1 1 2 41.4317 2.179336 -0.0056 -0.000283 41.9835 2.151935 2 4 0 2 41.9941 2.151414 0.0106 0.000520 44.3331 2.043093 2 4 1 2 44.3406 2.042763 0.0075 0.000330 44.6473 2.029430 4 2 1 2 44.6469 2.029447 -0.0004 -0.000016 47.4957 1.914062 4 3 0 2 47.4957 1.914061 0.0000 0.000001 47.8978 1.898916 1 4 2 2 47.9034 1.898709 0.0056 0.000208 48.2677 1.885214 4 1 2 2 48.2639 1.885352 -0.0038 -0.000138 50.2444 1.815529 1 5 1 2 50.2416 1.815624 -0.0028 -0.000095 50.8003 1.796945 5 1 1 2 50.7978 1.797029 -0.0025 -0.000084 51.0748 1.787923 2 5 0 2 51.0724 1.788003 -0.0024 -0.000080 54.1116 1.694468 4 4 0 2 54.1048 1.694666 -0.0068 -0.000198 58.9189 1.567073 2 5 2 2 58.9157 1.567151 -0.0032 -0.000078 59.3595 1.556481 5 2 2 2 59.3532 1.556632 -0.0063 -0.000150 61.4431 1.508570 6 2 0 2 61.4470 1.508483 0.0039 0.000087 69.2773 1.355777 5 5 0 2 69.2799 1.355733 0.0026 0.000044 69.7413 1.347882 0 7 1 2 69.7351 1.347987 -0.0062 -0.000105 72.4112 1.304593 6 3 2 2 72.4131 1.304563 0.0019 0.000030 73.7349 1.284398 7 2 1 2 73.7378 1.284354 0.0029 0.000044 81.8374 1.176439 1 8 1 2 81.8414 1.176392 0.0040 0.000047 rmse = 0.00005111004 A = 9.5290(3) B = 9.6449(2) C = 6.5103(7) Alpha = 90. Beta = 90. Gamma = 90. Volume = 598.34(6)