****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060116 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: 0.979 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 18.504 4.55245 0 2 0 2 18.503 4.55277 -0.001 -0.00033 18.550 4.55311 0 2 0 3 18.551 4.55277 0.001 0.00034 22.355 3.80909 1 0 1 2 22.354 3.80932 -0.001 -0.00022 22.411 3.80954 1 0 1 3 22.412 3.80932 0.001 0.00022 27.957 3.08313 0 2 1 2 27.956 3.08326 -0.001 -0.00013 28.028 3.08338 0 2 1 3 28.029 3.08326 0.001 0.00013 31.482 2.75592 3 0 1 2 31.481 2.75603 -0.001 -0.00011 31.562 2.75616 3 0 1 3 31.564 2.75603 0.002 0.00012 32.979 2.63777 3 1 1 2 32.978 2.63785 -0.001 -0.00008 33.064 2.63792 3 1 1 3 33.065 2.63785 0.001 0.00007 rmse = 0.00001136034 A = 12.5640(65) B = 9.10554(74) C = 4.23416(73) Alpha = 90. Beta = 98.236(33) Gamma = 90. Volume = 479.40(26)