****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060907 Symmetry constraint is: CUBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.053 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 15.8856 5.592728 0 1 0 2 15.8834 5.593492 -0.0022 -0.000764 27.6481 3.229763 1 1 1 2 27.6512 3.229404 0.0031 0.000359 32.0274 2.796697 0 0 2 2 32.0268 2.796746 -0.0006 -0.000048 35.9181 2.501727 2 0 1 2 35.9217 2.501486 0.0036 0.000241 39.4805 2.283507 2 1 1 2 39.4800 2.283533 -0.0005 -0.000027 45.8948 1.977806 0 2 2 2 45.8999 1.977598 0.0051 0.000208 54.4188 1.686126 1 3 1 2 54.4057 1.686501 -0.0131 -0.000376 59.5976 1.551245 2 0 3 2 59.5929 1.551356 -0.0047 -0.000111 62.0725 1.495151 2 1 3 2 62.0830 1.494924 0.0105 0.000227 rmse = 0.00007977430 A =5.5935(3) B =5.5935(3) C =5.5935(3) Alpha =90 Beta =90 Gamma =90 Volume = 175.00(3)