****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060860 Symmetry constraint is: ORTHORHOMBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.035 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 28.3869 3.145268 1 3 1 2 28.3836 3.145623 -0.0033 -0.000355 32.9065 2.722408 0 6 0 2 32.9342 2.720176 0.0277 0.002232 47.1837 1.925992 0 6 2 2 47.1826 1.926035 -0.0011 -0.000043 55.9543 1.642913 3 3 1 2 55.9486 1.643068 -0.0057 -0.000154 58.6812 1.572853 2 6 2 2 58.6829 1.572811 0.0017 0.000041 69.0343 1.359954 0 12 0 2 69.0266 1.360088 -0.0077 -0.000134 76.0822 1.250483 3 3 3 2 76.0651 1.250722 -0.0171 -0.000239 78.4673 1.218320 4 6 0 2 78.4768 1.218196 0.0095 0.000124 87.6326 1.112916 2 6 4 2 87.6422 1.112818 0.0096 0.000097 rmse = 0.00016568182 A =5.4498(7) B =16.321(2) C =5.4550(8) Alpha =90 Beta =90 Gamma =90 Volume = 485.20(8)