****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050196 Symmetry constraint is: ORTHORHOMBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.028 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 16.1491 5.493542 0 2 0 2 16.1504 5.493097 0.0013 0.000445 17.1748 5.167157 2 0 0 2 17.1768 5.166551 0.0020 0.000607 17.6259 5.035704 1 0 1 2 17.6349 5.033143 0.0090 0.002561 18.3018 4.850937 1 2 0 2 18.3041 4.850333 0.0023 0.000603 23.6490 3.763496 2 2 0 2 23.6493 3.763452 0.0003 0.000043 23.9895 3.710780 1 2 1 2 23.9884 3.710941 -0.0011 -0.000161 25.8104 3.452678 1 3 0 2 25.8178 3.451707 0.0074 0.000971 28.3278 3.151002 2 2 1 2 28.3272 3.151065 -0.0006 -0.000063 29.9063 2.988025 2 3 0 2 29.9099 2.987673 0.0036 0.000352 30.2337 2.956379 3 0 1 2 30.2318 2.956559 -0.0019 -0.000180 30.6391 2.918143 3 2 0 2 30.6391 2.918145 0.0000 -0.000002 31.0397 2.881353 0 0 2 2 31.0380 2.881508 -0.0017 -0.000155 31.3312 2.855183 3 1 1 2 31.3335 2.854982 0.0023 0.000201 32.6029 2.746562 0 4 0 2 32.6031 2.746549 0.0002 0.000014 34.4466 2.603537 3 2 1 2 34.4483 2.603414 0.0017 0.000123 34.7213 2.583548 4 0 0 2 34.7251 2.583275 0.0038 0.000273 35.1739 2.551307 0 2 2 2 35.1678 2.551734 -0.0061 -0.000426 35.6765 2.516480 2 0 2 2 35.6752 2.516571 -0.0013 -0.000091 38.5076 2.337592 4 2 0 2 38.5062 2.337676 -0.0014 -0.000084 39.3758 2.287990 2 2 2 2 39.3774 2.287900 0.0016 0.000090 40.7859 2.212027 1 3 2 2 40.7858 2.212032 -0.0001 -0.000005 41.6834 2.166417 3 1 2 2 41.6779 2.166689 -0.0055 -0.000272 42.0351 2.149088 1 5 0 2 42.0331 2.149187 -0.0020 -0.000099 44.6010 2.031146 5 1 0 2 44.6044 2.030999 0.0034 0.000148 46.6868 1.945089 5 0 1 2 46.6809 1.945323 -0.0059 -0.000234 48.1643 1.888779 1 0 3 2 48.1679 1.888645 0.0036 0.000134 50.7084 1.799770 5 3 0 2 50.7073 1.799805 -0.0011 -0.000035 55.3184 1.660118 5 1 2 2 55.3199 1.660076 0.0015 0.000042 55.9343 1.643280 6 2 0 2 55.9331 1.643313 -0.0012 -0.000033 58.5665 1.575504 4 4 2 2 58.5653 1.575533 -0.0012 -0.000029 59.8211 1.545408 0 6 2 2 59.8207 1.545416 -0.0004 -0.000008 72.5884 1.301741 6 4 2 2 72.5906 1.301707 0.0022 0.000034 rmse = 0.00002744510 A = 10.3331(2) B = 10.9861(4) C = 5.7630(2) Alpha = 90. Beta = 90. Gamma = 90. Volume = 654.22(2)