****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050515 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.013 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 9.8024 9.027950 0 2 0 2 9.8074 9.023309 0.0050 0.004641 10.4645 8.457452 1 1 0 2 10.4909 8.436217 0.0264 0.021235 26.1894 3.401583 1 3 1 2 26.1822 3.402505 -0.0072 -0.000923 27.1977 3.277660 2 4 0 2 27.1927 3.278255 -0.0050 -0.000596 28.4760 3.133294 3 1 0 2 28.4811 3.132746 0.0051 0.000548 31.8133 2.811666 3 3 0 2 31.8086 2.812072 -0.0047 -0.000406 32.9563 2.716676 1 5 1 2 32.9576 2.716571 0.0013 0.000105 35.3670 2.536758 -2 0 2 2 35.3674 2.536733 0.0004 0.000025 41.5739 2.171119 2 6 1 2 41.5764 2.170995 0.0025 0.000124 rmse = 0.00004853353 A =9.841(2) B =18.047(7) C =5.303(1) Alpha =90 Beta =104.13(3) Gamma =90 Volume = 913.2(0)