****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050123Marialite Symmetry constraint is: TETRAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.034 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 23.358 3.81066 1 3 0 2 23.360 3.81033 0.002 0.00033 25.782 3.45715 1 1 2 2 25.782 3.45714 0.000 0.00000 29.214 3.05787 3 2 1 2 29.224 3.05689 0.010 0.00098 29.289 3.05778 3 2 1 3 29.298 3.05689 0.009 0.00089 33.381 2.68467 1 3 2 2 33.384 2.68442 0.003 0.00025 33.468 2.68454 1 3 2 3 33.469 2.68442 0.001 0.00012 47.444 1.91599 1 6 1 2 47.436 1.91629 -0.008 -0.00030 47.630 1.90893 4 1 3 2 47.624 1.90918 -0.006 -0.00024 48.104 1.89121 0 0 4 2 48.103 1.89126 -0.001 -0.00005 48.229 1.89129 0 0 4 3 48.230 1.89126 0.001 0.00003 52.348 1.74733 6 3 1 2 52.339 1.74762 -0.009 -0.00029 52.491 1.74724 6 3 1 3 52.479 1.74762 -0.012 -0.00039 20.863 4.26115 2 2 0 2 20.868 4.26008 0.005 0.00107 20.914 4.26142 2 2 0 3 20.921 4.26008 0.007 0.00134 31.503 2.84047 3 3 0 2 31.508 2.84005 0.005 0.00042 31.635 2.82891 2 2 2 2 31.640 2.82848 0.005 0.00043 68.850 1.36313 2 8 2 2 68.856 1.36303 0.006 0.00010 69.046 1.36311 2 8 2 3 69.051 1.36303 0.005 0.00009 56.935 1.61688 7 2 1 2 56.936 1.61686 0.001 0.00002 57.088 1.61691 7 2 1 3 57.090 1.61686 0.002 0.00006 rmse = 0.00006299539 A = 12.04932(38) B = 12.04932(38) C = 7.56503(53) Alpha = 90.0 Beta = 90.0 Gamma = 90.0 Volume = 1098.338(89)