****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R070325 Symmetry constraint is: CUBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.069 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 26.0340 3.428756 1 1 1 2 26.0407 3.427881 0.0067 0.000875 30.1446 2.968831 2 0 0 2 30.1467 2.968632 0.0021 0.000199 43.1257 2.099079 2 2 0 2 43.1244 2.099140 -0.0013 -0.000060 51.0420 1.790110 3 1 1 2 51.0407 1.790153 -0.0013 -0.000043 53.4820 1.713944 2 2 2 2 53.4821 1.713941 0.0001 0.000004 62.5890 1.484386 4 0 0 2 62.5923 1.484316 0.0033 0.000070 68.9535 1.361943 3 3 1 2 68.9443 1.362102 -0.0092 -0.000159 70.9972 1.327630 4 2 0 2 70.9983 1.327613 0.0011 0.000017 78.9916 1.211978 4 2 2 2 78.9947 1.211939 0.0031 0.000039 84.8415 1.142638 5 1 1 2 84.8425 1.142627 0.0010 0.000011 rmse = 0.00005008273 A =5.9373(1) B =5.9373(1) C =5.9373(1) Alpha =90 Beta =90 Gamma =90 Volume = 209.30(1)