****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050613 Symmetry constraint is: ORTHORHOMBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.018 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 15.2278 5.820496 1 1 0 2 15.2378 5.816686 0.0100 0.003809 18.3918 4.824697 0 1 1 2 18.4014 4.822195 0.0096 0.002502 18.6583 4.756314 1 0 1 2 18.6611 4.755613 0.0028 0.000701 21.4718 4.138488 1 1 1 2 21.4721 4.138435 0.0003 0.000053 23.8812 3.725806 1 2 0 2 23.8869 3.724928 0.0057 0.000878 24.4865 3.634990 2 1 0 2 24.4910 3.634335 0.0045 0.000655 30.3482 2.944503 0 0 2 2 30.3469 2.944625 -0.0013 -0.000121 30.7276 2.908985 2 2 0 2 30.7345 2.908343 0.0069 0.000641 33.8755 2.645372 1 3 0 2 33.8795 2.645072 0.0040 0.000301 34.1148 2.627351 1 1 2 2 34.1173 2.627165 0.0025 0.000187 34.3821 2.607524 2 2 1 2 34.3798 2.607696 -0.0023 -0.000172 35.0389 2.560110 3 1 0 2 35.0456 2.559634 0.0067 0.000476 35.4948 2.528249 0 3 1 2 35.4871 2.528782 -0.0077 -0.000534 36.7520 2.444554 3 0 1 2 36.7465 2.444907 -0.0055 -0.000353 37.8246 2.377629 2 0 2 2 37.8217 2.377807 -0.0029 -0.000178 38.3283 2.347518 3 1 1 2 38.3287 2.347496 0.0004 0.000022 38.9791 2.309791 1 2 2 2 38.9752 2.310011 -0.0039 -0.000220 43.7382 2.068757 2 2 2 2 43.7280 2.069217 -0.0102 -0.000460 53.5680 1.709887 0 4 2 2 53.5720 1.709769 0.0040 0.000119 55.1890 1.663422 4 0 2 2 55.1951 1.663251 0.0061 0.000170 55.8756 1.644591 1 5 0 2 55.8715 1.644703 -0.0041 -0.000112 56.8269 1.619289 3 3 2 2 56.8237 1.619372 -0.0032 -0.000083 59.7658 1.546466 4 2 2 2 59.7681 1.546411 0.0023 0.000054 61.5822 1.505122 5 2 0 2 61.5724 1.505339 -0.0098 -0.000216 63.1095 1.472312 0 0 4 2 63.1095 1.472312 0.0000 0.000000 63.9816 1.454325 4 4 0 2 63.9892 1.454172 0.0076 0.000154 71.8212 1.313590 2 2 4 2 71.8217 1.313582 0.0005 0.000008 77.3757 1.232542 5 1 3 2 77.3767 1.232528 0.0010 0.000014 rmse = 0.00005363381 A = 8.0623(3) B = 8.4001(4) C = 5.8892(2) Alpha = 90. Beta = 90. Gamma = 90. Volume = 398.84(2)