****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R040133 Symmetry constraint is: HEXAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: 0.004 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 24.3609 3.650109 0 1 2 2 24.3448 3.652493 -0.0161 -0.002384 31.4816 2.838975 1 0 4 2 31.4836 2.838797 0.0020 0.000178 37.6721 2.385522 1 1 0 2 37.6744 2.385380 0.0023 0.000142 41.6021 2.168824 1 1 3 2 41.6020 2.168829 -0.0001 -0.000005 45.3600 1.997512 2 0 2 2 45.3678 1.997188 0.0078 0.000324 60.3986 1.531242 1 2 2 2 60.3952 1.531320 -0.0034 -0.000078 rmse = 0.00006846007 A = 4.7707(3) B = 4.7707(3) C = 15.628(8) Alpha = 90. Beta = 90. Gamma = 120. Volume = 308.0(1)