****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050335 Symmetry constraint is: ORTHORHOMBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.048 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 20.1407 4.415637 2 0 0 2 20.1374 4.416354 -0.0033 -0.000717 20.5472 4.328983 0 1 1 2 20.5475 4.328912 0.0003 0.000071 22.9098 3.886674 1 1 1 2 22.9069 3.887167 -0.0029 -0.000492 23.7288 3.754074 2 0 1 2 23.7265 3.754438 -0.0023 -0.000364 25.0105 3.564148 0 0 2 2 25.0053 3.564883 -0.0052 -0.000735 25.9989 3.430596 2 1 0 2 25.9979 3.430732 -0.0010 -0.000136 26.9960 3.305881 1 0 2 2 26.9968 3.305791 0.0008 0.000090 28.9081 3.091053 2 1 1 2 28.9043 3.091455 -0.0038 -0.000402 31.6831 2.825951 1 1 2 2 31.6802 2.826199 -0.0029 -0.000248 38.8531 2.318711 2 2 0 2 38.8573 2.318470 0.0042 0.000241 44.2670 2.046567 4 1 0 2 44.2692 2.046469 0.0022 0.000099 47.2117 1.925424 3 2 1 2 47.2169 1.925225 0.0052 0.000199 51.2506 1.782623 0 0 4 2 51.2562 1.782441 0.0056 0.000181 60.5107 1.529877 3 2 3 2 60.5043 1.530023 -0.0064 -0.000146 67.9365 1.379480 0 1 5 2 67.9362 1.379484 -0.0003 -0.000005 rmse = 0.00003974953 A = 8.8327(8) B = 5.4480(6) C = 7.1297(2) Alpha = 90. Beta = 90. Gamma = 90. Volume = 343.09(3)