****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050019 Symmetry constraint is: HEXAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.090 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 24.3750 3.662039 0 1 2 2 24.3838 3.660736 0.0088 0.001304 31.4957 2.846076 1 0 4 2 31.4968 2.845975 0.0011 0.000101 37.6867 2.390419 1 1 0 2 37.6886 2.390305 0.0019 0.000114 41.6158 2.172866 1 1 3 2 41.6004 2.173637 -0.0154 -0.000771 45.3582 2.001546 2 0 2 2 45.3610 2.001427 0.0028 0.000119 49.8598 1.830537 0 2 4 2 49.8647 1.830368 0.0049 0.000169 rmse = 0.00008610655 A = 4.7806(7) B = 4.7806(7) C = 15.674(9) Alpha = 90. Beta = 90. Gamma = 120. Volume = 310.2(1)