****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060297 Symmetry constraint is: TETRAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.045 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 10.3888 8.545328 1 1 0 2 10.3982 8.537580 0.0094 0.007749 13.8204 6.423281 1 0 1 2 13.8211 6.422947 0.0007 0.000334 14.6993 6.039948 2 0 0 2 14.7065 6.036980 0.0072 0.002967 23.3230 3.818165 3 1 0 2 23.3233 3.818122 0.0003 0.000043 25.0700 3.555431 3 0 1 2 25.0716 3.555210 0.0016 0.000221 25.7281 3.465798 1 1 2 2 25.7263 3.466034 -0.0018 -0.000236 29.1714 3.063426 2 3 1 2 29.1711 3.063460 -0.0003 -0.000034 29.6166 3.018311 4 0 0 2 29.6148 3.018490 -0.0018 -0.000180 32.8013 2.731762 1 4 1 2 32.8002 2.731853 -0.0011 -0.000091 33.3142 2.690810 3 1 2 2 33.3148 2.690765 0.0006 0.000045 39.1634 2.300876 4 3 1 2 39.1611 2.301004 -0.0023 -0.000128 41.0454 2.199500 4 2 2 2 41.0463 2.199456 0.0009 0.000044 42.2165 2.141088 3 0 3 2 42.2187 2.140982 0.0022 0.000106 43.7215 2.070735 3 5 0 2 43.7230 2.070667 0.0015 0.000068 44.9329 2.017625 3 2 3 2 44.9277 2.017845 -0.0052 -0.000220 47.9789 1.896280 0 0 4 2 47.9779 1.896319 -0.0010 -0.000039 50.1973 1.817475 3 5 2 2 50.1985 1.817435 0.0012 0.000040 52.3879 1.746449 5 0 3 2 52.3925 1.746306 0.0046 0.000143 53.6801 1.707381 7 1 0 2 53.6755 1.707516 -0.0046 -0.000135 57.3768 1.605762 4 0 4 2 57.3778 1.605737 0.0010 0.000025 66.6094 1.403675 7 5 0 2 66.6151 1.403569 0.0057 0.000106 67.8007 1.381865 2 3 5 2 67.8007 1.381866 0.0000 -0.000001 68.7057 1.365842 8 2 2 2 68.7008 1.365927 -0.0049 -0.000085 79.4890 1.205334 6 1 5 2 79.4891 1.205332 0.0001 0.000001 rmse = 0.00003197827 A = 12.0740(2) B = 12.0740(2) C = 7.5853(2) Alpha = 90. Beta = 90. Gamma = 90. Volume = 1105.79(4)