****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R100002 Symmetry constraint is: HEXAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: 0.064 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 24.2695 3.654795 0 1 2 2 24.2741 3.654113 0.0046 0.000681 31.3979 2.841087 1 0 4 2 31.4016 2.840763 0.0037 0.000325 37.6111 2.385602 1 1 0 2 37.6043 2.386019 -0.0068 -0.000417 41.5198 2.169951 1 1 3 2 41.5246 2.169713 0.0048 0.000238 45.2989 1.997571 2 0 2 2 45.2927 1.997829 -0.0062 -0.000257 49.8055 1.827098 0 2 4 2 49.8067 1.827057 0.0012 0.000041 65.6147 1.420431 2 0 8 2 65.6173 1.420381 0.0026 0.000050 67.9308 1.377577 3 0 0 2 67.9312 1.377569 0.0004 0.000008 72.3663 1.303748 0 0 12 2 72.3647 1.303773 -0.0016 -0.000024 rmse = 0.00004413453 A =4.7720(2) B =4.7720(2) C =15.6453(5) Alpha =90 Beta =90 Gamma =120 Volume = 308.55(2)