****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060204 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.066 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 8.824 10.08833 0 0 1 2 8.839 10.07166 0.015 0.01666 8.846 10.08810 0 0 1 3 8.860 10.07166 0.014 0.01644 17.663 5.03583 0 0 2 2 17.663 5.03583 0.000 0.00000 17.707 5.03585 0 0 2 3 17.707 5.03583 0.000 0.00002 26.599 3.35662 0 0 3 2 26.594 3.35722 -0.005 -0.00060 26.666 3.35664 0 0 3 3 26.661 3.35722 -0.005 -0.00058 26.120 3.41724 0 2 2 2 26.120 3.41723 0.000 0.00001 26.186 3.41722 0 2 2 3 26.186 3.41723 0.000 -0.00001 30.481 2.93647 -1 1 3 2 30.481 2.93649 0.000 -0.00002 30.558 2.93650 -1 1 3 3 30.558 2.93649 0.000 0.00002 28.364 3.15115 1 1 2 2 28.364 3.15114 0.000 0.00001 28.436 3.15113 1 1 2 3 28.436 3.15114 0.000 -0.00001 35.691 2.51806 0 0 4 2 35.693 2.51792 0.002 0.00014 35.783 2.51802 0 0 4 3 35.785 2.51792 0.002 0.00011 rmse = 0.00002122616 A = 5.34993(92) B = 9.3046(15) C = 10.23957(42) Alpha = 90. Beta = 100.3904(66) Gamma = 90. Volume = 501.358(97)