****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050020 Symmetry constraint is: ORTHORHOMBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.079 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 23.8819 3.735099 2 1 0 2 23.8751 3.736153 -0.0068 -0.001055 33.6066 2.670639 2 2 1 2 33.6004 2.671121 -0.0062 -0.000482 75.4677 1.259765 6 0 2 2 75.4619 1.259847 -0.0058 -0.000082 23.5134 3.792992 1 2 0 2 23.5084 3.793790 -0.0050 -0.000798 49.1618 1.854537 2 3 2 2 49.1568 1.854713 -0.0050 -0.000176 34.0754 2.634876 3 1 0 2 34.0705 2.635246 -0.0049 -0.000370 64.9365 1.436423 5 1 2 2 64.9318 1.436515 -0.0047 -0.000092 61.2421 1.514027 0 0 4 2 61.2377 1.514126 -0.0044 -0.000099 70.5266 1.335506 4 4 2 2 70.5233 1.335560 -0.0033 -0.000054 55.3896 1.659552 3 3 2 2 55.3869 1.659628 -0.0027 -0.000076 34.9180 2.573055 0 3 1 2 34.9162 2.573187 -0.0018 -0.000132 33.2448 2.698941 1 1 2 2 33.2435 2.699046 -0.0013 -0.000105 37.2572 2.416357 3 1 1 2 37.2563 2.416416 -0.0009 -0.000059 53.5080 1.713472 4 0 2 2 53.5077 1.713482 -0.0003 -0.000010 20.9869 4.245282 1 1 1 2 20.9867 4.245317 -0.0002 -0.000035 18.0283 4.937817 0 1 1 2 18.0283 4.937825 0.0000 -0.000007 48.3027 1.885549 3 3 1 2 48.3031 1.885536 0.0004 0.000014 43.5905 2.078192 4 0 0 2 43.5913 2.078155 0.0008 0.000037 58.0349 1.589939 4 2 2 2 58.0365 1.589899 0.0016 0.000041 36.4355 2.469062 0 2 2 2 36.4378 2.468912 0.0023 0.000150 38.3020 2.352675 2 1 2 2 38.3043 2.352539 0.0023 0.000136 14.9472 5.953423 1 1 0 2 14.9497 5.952419 0.0025 0.001003 46.4955 1.954665 1 4 1 2 46.4984 1.954548 0.0029 0.000117 29.5477 3.028589 0 0 2 2 29.5510 3.028252 0.0033 0.000337 45.1204 2.011093 1 3 2 2 45.1238 2.010947 0.0034 0.000146 62.4215 1.488188 4 4 0 2 62.4254 1.488105 0.0039 0.000083 30.0745 2.976587 2 2 0 2 30.0784 2.976210 0.0039 0.000377 18.1802 4.896721 1 0 1 2 18.1865 4.895041 0.0063 0.001680 21.4321 4.157765 2 0 0 2 21.4397 4.156311 0.0076 0.001454 35.6723 2.520236 3 0 1 2 35.6802 2.519695 0.0079 0.000541 74.8074 1.269251 5 1 3 2 74.8195 1.269075 0.0121 0.000176 rmse = 0.00005049615 A = 8.3126(3) B = 8.5274(5) C = 6.0565(3) Alpha = 90. Beta = 90. Gamma = 90. Volume = 429.31(2)