****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R040121 Symmetry constraint is: ORTHORHOMBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.030 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 20.2165 4.395368 0 2 0 2 20.2160 4.395470 -0.0005 -0.000102 21.1899 4.195316 0 0 2 2 21.1845 4.196374 -0.0054 -0.001058 21.6418 4.108602 1 1 0 2 21.6399 4.108954 -0.0019 -0.000352 22.8424 3.895009 0 2 1 2 22.8497 3.893785 0.0073 0.001223 24.1271 3.690179 1 1 1 2 24.1256 3.690407 -0.0015 -0.000228 27.9471 3.193304 1 2 0 2 27.9446 3.193585 -0.0025 -0.000281 29.4344 3.035079 0 2 2 2 29.4329 3.035230 -0.0015 -0.000151 29.9465 2.984281 1 2 1 2 29.9412 2.984798 -0.0053 -0.000517 30.4558 2.935476 1 1 2 2 30.4514 2.935889 -0.0044 -0.000413 36.2364 2.478962 1 3 0 2 36.2388 2.478802 0.0024 0.000160 37.5251 2.396667 1 0 3 2 37.5214 2.396896 -0.0037 -0.000228 37.8438 2.377197 1 3 1 2 37.8424 2.377282 -0.0014 -0.000085 38.1276 2.360139 0 2 3 2 38.1283 2.360100 0.0007 0.000039 38.9426 2.312562 1 1 3 2 38.9440 2.312481 0.0014 0.000082 41.0632 2.197811 0 4 0 2 41.0647 2.197735 0.0015 0.000076 41.6037 2.170477 2 1 1 2 41.6062 2.170352 0.0025 0.000125 42.5141 2.126048 0 4 1 2 42.5141 2.126051 0.0000 -0.000002 42.9730 2.104385 1 2 3 2 42.9737 2.104352 0.0007 0.000034 44.0742 2.054291 2 2 0 2 44.0700 2.054477 -0.0042 -0.000186 45.6467 1.987065 1 4 0 2 45.6526 1.986823 0.0059 0.000242 46.9817 1.933629 1 4 1 2 46.9880 1.933386 0.0063 0.000243 48.7167 1.868700 1 1 4 2 48.7179 1.868657 0.0012 0.000043 49.0913 1.855304 1 3 3 2 49.0917 1.855291 0.0004 0.000013 50.0786 1.820993 2 3 0 2 50.0831 1.820841 0.0045 0.000152 50.8365 1.795593 1 4 2 2 50.8326 1.795721 -0.0039 -0.000128 51.3398 1.779156 2 3 1 2 51.3309 1.779445 -0.0089 -0.000289 54.9517 1.670383 2 3 2 2 54.9521 1.670373 0.0004 0.000011 55.4745 1.655864 2 2 3 2 55.4726 1.655917 -0.0019 -0.000053 56.8160 1.619889 1 4 3 2 56.8166 1.619874 0.0006 0.000015 57.7177 1.596695 2 4 0 2 57.7139 1.596792 -0.0038 -0.000097 60.3369 1.533461 2 1 4 2 60.3359 1.533483 -0.0010 -0.000023 60.6567 1.526135 2 3 3 2 60.6595 1.526071 0.0028 0.000064 61.0314 1.517655 0 4 4 2 61.0332 1.517615 0.0018 0.000040 63.6536 1.461277 3 2 0 2 63.6577 1.461193 0.0041 0.000084 65.8499 1.417735 1 5 3 2 65.8527 1.417681 0.0028 0.000054 68.1580 1.375215 2 3 4 2 68.1585 1.375207 0.0005 0.000008 69.2940 1.355409 3 0 3 2 69.2978 1.355345 0.0038 0.000064 69.9229 1.344744 2 1 5 2 69.9247 1.344714 0.0018 0.000030 71.0682 1.325848 1 6 2 2 71.0712 1.325799 0.0030 0.000049 72.8419 1.297861 0 6 3 2 72.8375 1.297928 -0.0044 -0.000068 73.9387 1.281289 1 2 6 2 73.9395 1.281277 0.0008 0.000012 74.6681 1.270565 2 4 4 2 74.6607 1.270672 -0.0074 -0.000108 76.1035 1.250122 1 6 3 2 76.1049 1.250102 0.0014 0.000020 78.4733 1.218182 1 3 6 2 78.4709 1.218214 -0.0024 -0.000032 83.5845 1.156171 2 2 6 2 83.5783 1.156240 -0.0062 -0.000069 84.0421 1.151035 1 1 7 2 84.0483 1.150966 0.0062 0.000069 rmse = 0.00004339341 A = 4.6479(1) B = 8.7909(2) C = 8.3927(2) Alpha = 90. Beta = 90. Gamma = 90. Volume = 342.924(9)