****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060873 Symmetry constraint is: HEXAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.096 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 17.7412 5.022239 0 1 2 2 17.7549 5.018373 0.0137 0.003866 25.4733 3.506835 1 1 0 2 25.4800 3.505919 0.0067 0.000916 29.6588 3.019167 1 1 3 2 29.6556 3.019488 -0.0032 -0.000321 38.4369 2.345714 1 0 7 2 38.3919 2.348370 -0.0450 -0.002656 45.8385 1.981888 0 0 9 2 45.8696 1.980613 0.0311 0.001276 47.4902 1.916599 0 3 3 2 47.5054 1.916018 0.0152 0.000581 52.2359 1.752763 2 2 0 2 52.2296 1.752959 -0.0063 -0.000196 60.2469 1.537062 0 2 10 2 60.2407 1.537206 -0.0062 -0.000145 rmse = 0.00023141950 A =7.012(2) B =7.012(2) C =17.826(5) Alpha =90 Beta =90 Gamma =120 Volume = 759.0(4)