****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R040049 Symmetry constraint is: TETRAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.074 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 27.4975 3.249576 1 1 0 2 27.4977 3.249555 0.0002 0.000021 36.1391 2.488307 1 0 1 2 36.1375 2.488414 -0.0016 -0.000106 39.2449 2.297869 2 0 0 2 39.2464 2.297782 0.0015 0.000087 41.2888 2.188513 1 1 1 2 41.2947 2.188212 0.0059 0.000301 44.0909 2.055473 2 1 0 2 44.0971 2.055199 0.0062 0.000275 54.3722 1.688064 2 1 1 2 54.3691 1.688153 -0.0031 -0.000089 56.6713 1.624825 2 2 0 2 56.6731 1.624777 0.0018 0.000047 62.8067 1.479856 0 0 2 2 62.8026 1.479943 -0.0041 -0.000088 64.0882 1.453286 3 1 0 2 64.0902 1.453245 0.0020 0.000041 69.0486 1.360377 3 0 1 2 69.0441 1.360456 -0.0045 -0.000079 69.8434 1.346811 1 1 2 2 69.8416 1.346842 -0.0018 -0.000030 82.3728 1.170592 3 2 1 2 82.3674 1.170655 -0.0054 -0.000063 89.5681 1.094180 2 2 2 2 89.5758 1.094106 0.0077 0.000074 rmse = 0.00005771295 A = 4.5955(1) B = 4.5955(1) C = 2.9598(1) Alpha = 90. Beta = 90. Gamma = 90. Volume = 62.510(3)