****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050650 Symmetry constraint is: RHOMBOHEDRAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.064 Number of iterations = 21 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 22.5503 3.950760 1 1 1 2 22.5418 3.952228 -0.0085 -0.001468 27.2381 3.278911 1 1 0 2 27.2335 3.279451 -0.0046 -0.000539 38.0258 2.368271 2 1 1 2 38.0311 2.367955 0.0053 0.000317 39.6929 2.272399 0 -1 1 2 39.6854 2.272814 -0.0075 -0.000415 48.7707 1.867981 2 0 0 2 48.7690 1.868043 -0.0017 -0.000063 56.1045 1.639659 2 2 0 2 56.1020 1.639725 -0.0025 -0.000066 62.2626 1.491288 3 2 1 2 62.2636 1.491266 0.0010 0.000022 64.5754 1.443295 2 -1 1 2 64.5828 1.443147 0.0074 0.000148 67.5356 1.386989 3 3 2 2 67.5328 1.387041 -0.0028 -0.000052 70.8629 1.329742 3 1 0 2 70.8607 1.329778 -0.0022 -0.000036 71.9467 1.312335 1 -2 1 2 71.9546 1.312210 0.0079 0.000125 85.4162 1.136357 0 -2 2 2 85.4116 1.136407 -0.0046 -0.000050 rmse = 0.00006390731 A = 4.7442(2) B = 4.7442(2) C = 4.7442(2) Alpha = 57.249(2) Beta = 57.249(2) Gamma = 57.249(2) Volume = 70.722(5)