****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050176 Symmetry constraint is: ORTHORHOMBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.034 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 20.2088 4.397806 0 2 0 2 20.2119 4.397140 0.0031 0.000666 21.1926 4.195494 0 0 2 2 21.1960 4.194834 0.0034 0.000660 21.6457 4.108547 1 1 0 2 21.6376 4.110061 -0.0081 -0.001514 22.8554 3.893427 0 2 1 2 22.8482 3.894638 -0.0072 -0.001211 24.1262 3.690860 1 1 1 2 24.1256 3.690947 -0.0006 -0.000087 27.9350 3.195067 1 2 0 2 27.9393 3.194585 0.0043 0.000481 29.4322 3.035665 0 2 2 2 29.4368 3.035196 0.0046 0.000469 30.4509 2.936278 1 1 2 2 30.4563 2.935765 0.0054 0.000513 36.2320 2.479492 1 3 0 2 36.2297 2.479644 -0.0023 -0.000152 37.5300 2.396588 1 0 3 2 37.5330 2.396402 0.0030 0.000186 37.8366 2.377852 1 3 1 2 37.8349 2.377955 -0.0017 -0.000103 38.1385 2.359704 0 2 3 2 38.1379 2.359741 -0.0006 -0.000037 41.0416 2.199104 0 4 0 2 41.0520 2.198570 0.0104 0.000534 41.6032 2.170682 2 1 1 2 41.6008 2.170800 -0.0024 -0.000118 42.9725 2.104577 1 2 3 2 42.9806 2.104200 0.0081 0.000377 44.0647 2.054872 2 2 0 2 44.0611 2.055030 -0.0036 -0.000158 45.6352 1.987688 1 4 0 2 45.6391 1.987526 0.0039 0.000162 46.9784 1.933898 1 4 1 2 46.9758 1.933997 -0.0026 -0.000099 48.7410 1.867954 1 1 4 2 48.7337 1.868217 -0.0073 -0.000263 50.0778 1.821144 2 3 0 2 50.0710 1.821375 -0.0068 -0.000232 50.8214 1.796211 1 4 2 2 50.8241 1.796120 0.0027 0.000091 51.3177 1.779987 2 3 1 2 51.3200 1.779913 0.0023 0.000074 54.9534 1.670437 2 3 2 2 54.9445 1.670688 -0.0089 -0.000251 55.4751 1.655947 2 2 3 2 55.4734 1.655994 -0.0017 -0.000047 57.6968 1.597316 2 4 0 2 57.6977 1.597293 0.0009 0.000023 60.6484 1.526406 2 3 3 2 60.6566 1.526219 0.0082 0.000188 63.6504 1.461417 3 2 0 2 63.6432 1.461564 -0.0072 -0.000148 65.0011 1.434260 3 1 2 2 65.0045 1.434193 0.0034 0.000067 65.8413 1.417968 1 5 3 2 65.8434 1.417928 0.0021 0.000040 67.3622 1.389587 1 3 5 2 67.3578 1.389667 -0.0044 -0.000081 68.1572 1.375294 2 3 4 2 68.1614 1.375220 0.0042 0.000074 69.2932 1.355485 3 0 3 2 69.2937 1.355476 0.0005 0.000009 71.0542 1.326133 1 6 2 2 71.0508 1.326188 -0.0034 -0.000055 72.8236 1.298197 0 6 3 2 72.8226 1.298213 -0.0010 -0.000015 84.9059 1.141552 4 1 1 2 84.9087 1.141522 0.0028 0.000030 rmse = 0.00005307519 A = 4.6490(1) B = 8.7942(3) C = 8.3896(4) Alpha = 90. Beta = 90. Gamma = 90. Volume = 343.01(2)