****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050199 Symmetry constraint is: ORTHORHOMBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.038 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 20.2085 4.398745 0 2 0 2 20.2080 4.398861 -0.0005 -0.000115 21.1941 4.195995 0 0 2 2 21.1969 4.195441 0.0028 0.000553 21.6314 4.111997 1 1 0 2 21.6362 4.111095 0.0048 0.000902 22.8490 3.895187 0 2 1 2 22.8444 3.895955 -0.0046 -0.000768 24.1319 3.690611 1 1 1 2 24.1240 3.691800 -0.0079 -0.001189 27.9362 3.195387 1 2 0 2 27.9346 3.195566 -0.0016 -0.000179 29.4314 3.036155 0 2 2 2 29.4330 3.035992 0.0016 0.000163 29.9335 2.986296 1 2 1 2 29.9331 2.986331 -0.0004 -0.000035 30.4594 2.935859 1 1 2 2 30.4542 2.936350 -0.0052 -0.000491 36.2206 2.480516 1 3 0 2 36.2210 2.480488 0.0004 0.000027 37.5330 2.396653 1 0 3 2 37.5307 2.396792 -0.0023 -0.000139 37.8214 2.379019 1 3 1 2 37.8262 2.378727 0.0048 0.000292 38.1421 2.359731 0 2 3 2 38.1334 2.360250 -0.0087 -0.000520 38.9534 2.312383 1 1 3 2 38.9512 2.312511 -0.0022 -0.000128 41.0326 2.199774 0 4 0 2 41.0393 2.199430 0.0067 0.000343 41.5917 2.171459 2 1 1 2 41.5954 2.171276 0.0037 0.000183 42.9747 2.104664 1 2 3 2 42.9749 2.104653 0.0002 0.000011 44.0517 2.055629 2 2 0 2 44.0535 2.055548 0.0018 0.000081 45.6225 1.988379 1 4 0 2 45.6259 1.988239 0.0034 0.000140 46.9605 1.934751 1 4 1 2 46.9626 1.934668 0.0021 0.000083 48.7309 1.868464 1 1 4 2 48.7291 1.868529 -0.0018 -0.000065 49.0864 1.855750 1 3 3 2 49.0845 1.855817 -0.0019 -0.000067 50.0641 1.821748 2 3 0 2 50.0600 1.821888 -0.0041 -0.000140 50.8084 1.796774 1 4 2 2 50.8108 1.796693 0.0024 0.000080 51.3070 1.780465 2 3 1 2 51.3089 1.780404 0.0019 0.000061 54.9338 1.671101 2 3 2 2 54.9330 1.671122 -0.0008 -0.000021 55.4620 1.656419 2 2 3 2 55.4646 1.656348 0.0026 0.000070 56.8030 1.620430 1 4 3 2 56.7995 1.620520 -0.0035 -0.000091 58.4541 1.578500 1 0 5 2 58.4532 1.578523 -0.0009 -0.000023 60.3371 1.533632 2 1 4 2 60.3368 1.533638 -0.0003 -0.000006 60.6406 1.526676 2 3 3 2 60.6446 1.526586 0.0040 0.000090 62.4975 1.485677 1 2 5 2 62.4937 1.485757 -0.0038 -0.000081 63.6322 1.461874 3 2 0 2 63.6308 1.461904 -0.0014 -0.000029 65.8204 1.418445 1 5 3 2 65.8244 1.418370 0.0040 0.000076 66.8772 1.398561 0 0 6 2 66.8816 1.398480 0.0044 0.000081 67.3434 1.390003 1 3 5 2 67.3461 1.389954 0.0027 0.000049 69.2812 1.355760 3 0 3 2 69.2822 1.355742 0.0010 0.000018 69.9357 1.344658 2 1 5 2 69.9302 1.344749 -0.0055 -0.000092 71.0273 1.326636 1 6 2 2 71.0261 1.326655 -0.0012 -0.000019 72.7976 1.298659 0 6 3 2 72.7981 1.298652 0.0005 0.000008 73.9530 1.281190 1 2 6 2 73.9546 1.281166 0.0016 0.000024 77.2650 1.234298 3 1 4 2 77.2659 1.234285 0.0009 0.000013 78.4838 1.218145 1 3 6 2 78.4790 1.218208 -0.0048 -0.000063 79.7663 1.201743 0 6 4 2 79.7619 1.201799 -0.0044 -0.000056 84.0680 1.150832 1 1 7 2 84.0728 1.150778 0.0048 0.000054 84.8909 1.141760 4 1 1 2 84.8903 1.141767 -0.0006 -0.000007 rmse = 0.00003839712 A = 4.65001(8) B = 8.7977(2) C = 8.3908(1) Alpha = 90. Beta = 90. Gamma = 90. Volume = 343.267(8)