****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050037 Symmetry constraint is: ORTHORHOMBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.047 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 22.2396 4.002381 1 0 2 2 22.2294 4.004191 -0.0102 -0.001810 30.2560 2.956054 2 0 2 2 30.2465 2.956958 -0.0095 -0.000905 25.3185 3.521297 2 0 1 2 25.3096 3.522515 -0.0089 -0.001218 57.2320 1.609533 4 2 0 2 57.2239 1.609743 -0.0081 -0.000210 37.1961 2.418195 1 2 2 2 37.1891 2.418633 -0.0070 -0.000438 47.5089 1.914029 1 3 1 2 47.5023 1.914280 -0.0066 -0.000251 18.8700 4.710592 0 0 2 2 18.8637 4.712167 -0.0063 -0.001575 89.1320 1.098149 0 2 8 2 89.1263 1.098204 -0.0057 -0.000056 30.8274 2.902467 1 0 3 2 30.8221 2.902955 -0.0053 -0.000488 45.3073 2.001882 2 0 4 2 45.3022 2.002095 -0.0051 -0.000213 48.9514 1.860891 0 2 4 2 48.9466 1.861063 -0.0048 -0.000172 35.1940 2.551223 0 2 2 2 35.1909 2.551444 -0.0031 -0.000221 88.3055 1.106285 2 1 8 2 88.3034 1.106306 -0.0021 -0.000021 27.7345 3.219269 2 1 0 2 27.7326 3.219485 -0.0019 -0.000217 76.9103 1.239234 6 1 0 2 76.9087 1.239256 -0.0016 -0.000022 33.2003 2.699946 1 2 1 2 33.1990 2.700047 -0.0013 -0.000101 21.0038 4.235527 1 1 1 2 21.0027 4.235744 -0.0011 -0.000217 29.4541 3.034813 0 2 0 2 29.4542 3.034805 0.0001 0.000007 33.7351 2.658297 2 1 2 2 33.7353 2.658281 0.0002 0.000016 70.5760 1.334168 5 1 3 2 70.5769 1.334153 0.0009 0.000015 34.2572 2.618912 1 1 3 2 34.2582 2.618839 0.0010 0.000073 40.0801 2.250383 1 0 4 2 40.0815 2.250308 0.0014 0.000076 48.5608 1.874957 3 1 3 2 48.5624 1.874898 0.0016 0.000059 51.9146 1.761328 4 0 2 2 51.9168 1.761258 0.0022 0.000070 67.9526 1.379178 0 3 5 2 67.9560 1.379117 0.0034 0.000062 69.9346 1.344834 1 4 3 2 69.9384 1.344771 0.0038 0.000064 26.6916 3.342862 1 1 2 2 26.6955 3.342379 0.0039 0.000483 51.3373 1.779788 4 1 1 2 51.3412 1.779661 0.0039 0.000128 39.1898 2.299494 2 2 1 2 39.1952 2.299187 0.0054 0.000306 58.9392 1.566879 1 2 5 2 58.9448 1.566743 0.0056 0.000137 53.0922 1.724967 3 0 4 2 53.0979 1.724795 0.0057 0.000173 23.4459 3.798698 2 0 0 2 23.4517 3.797769 0.0058 0.000929 63.3840 1.467198 3 1 5 2 63.3901 1.467073 0.0061 0.000126 52.2148 1.751896 1 1 5 2 52.2258 1.751553 0.0110 0.000343 rmse = 0.00005477594 A = 7.5955(2) B = 6.0696(3) C = 9.4243(2) Alpha = 90. Beta = 90. Gamma = 90. Volume = 434.48(2)