****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R040081 Symmetry constraint is: ORTHORHOMBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.055 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 10.4940 8.466946 1 1 0 2 10.5094 8.454518 0.0154 0.012428 18.0884 4.914830 3 1 0 2 18.0932 4.913527 0.0048 0.001303 19.0244 4.674383 0 0 2 2 19.0278 4.673547 0.0034 0.000836 21.7591 4.091209 1 1 2 2 21.7644 4.090213 0.0053 0.000996 28.4986 3.135306 2 2 2 2 28.5009 3.135060 0.0023 0.000246 29.6392 3.016972 1 3 1 2 29.6478 3.016114 0.0086 0.000858 36.5940 2.457112 6 2 0 2 36.5994 2.456763 0.0054 0.000349 38.5480 2.336760 0 0 4 2 38.5478 2.336773 -0.0002 -0.000013 39.3039 2.293480 7 1 1 2 39.2937 2.294055 -0.0102 -0.000575 41.5562 2.174067 6 2 2 2 41.5454 2.174609 -0.0108 -0.000542 44.3066 2.045113 2 2 4 2 44.3067 2.045107 0.0001 0.000006 50.7706 1.798575 3 3 4 2 50.7630 1.798828 -0.0076 -0.000253 53.6695 1.707964 10 0 0 2 53.6759 1.707776 0.0064 0.000188 57.1689 1.611348 10 2 0 2 57.1673 1.611390 -0.0016 -0.000042 57.6666 1.598606 9 1 3 2 57.6664 1.598611 -0.0002 -0.000005 59.3172 1.557959 0 0 6 2 59.3218 1.557849 0.0046 0.000110 59.8357 1.545679 9 3 2 2 59.8359 1.545674 0.0002 0.000004 79.9627 1.199491 10 4 4 2 79.9598 1.199527 -0.0029 -0.000036 80.8867 1.188094 12 4 2 2 80.8919 1.188030 0.0052 0.000064 84.4293 1.147007 14 2 2 2 84.4275 1.147028 -0.0018 -0.000020 rmse = 0.00005695440 A = 17.0777(6) B = 9.730(1) C = 9.3470(5) Alpha = 90. Beta = 90. Gamma = 90. Volume = 1553.2(2)