****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050508 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: 0.012 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 11.9857 7.370716 1 1 0 2 11.9863 7.370318 0.0006 0.000397 14.8219 5.967190 0 2 0 2 14.8185 5.968552 -0.0034 -0.001362 17.5926 5.033772 1 2 0 2 17.5920 5.033946 -0.0006 -0.000174 18.9227 4.683053 2 0 0 2 18.9157 4.684765 -0.0070 -0.001712 35.6191 2.517662 2 4 0 2 35.6292 2.516973 0.0101 0.000689 37.0428 2.424132 2 1 1 2 37.0428 2.424132 0.0000 0.000000 40.0184 2.250529 -3 2 1 2 40.0184 2.250529 0.0000 0.000000 42.4548 2.126877 2 5 0 2 42.4495 2.127131 -0.0053 -0.000254 rmse = 0.00005370828 A = 9.480(5) B = 11.937(2) C = 3.243(1) Alpha = 90. Beta = 98.76(2) Gamma = 90. Volume = 362.81(8)