****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060900 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.009 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 15.3894 5.756203 0 1 0 2 15.3885 5.756535 -0.0009 -0.000333 18.3860 4.823786 1 0 0 2 18.3877 4.823336 0.0017 0.000450 23.5752 3.772038 0 1 1 2 23.5764 3.771847 0.0012 0.000191 24.0587 3.697288 1 1 0 2 24.0600 3.697093 0.0013 0.000195 29.8437 2.992239 1 1 1 2 29.8465 2.991967 0.0028 0.000272 30.2693 2.951117 -1 1 1 2 30.2715 2.950911 0.0022 0.000206 31.0612 2.877639 0 2 0 2 31.0542 2.878268 -0.0070 -0.000629 37.2742 2.410900 2 0 0 2 37.2619 2.411668 -0.0123 -0.000768 40.8686 2.206728 -1 2 1 2 40.8703 2.206641 0.0017 0.000087 44.8684 2.018819 -2 1 1 2 44.8678 2.018843 -0.0006 -0.000024 47.3398 1.919007 0 3 0 2 47.3440 1.918845 0.0042 0.000162 48.2228 1.885904 0 2 2 2 48.2223 1.885924 -0.0005 -0.000019 49.2518 1.848876 2 2 0 2 49.2612 1.848547 0.0094 0.000330 51.2038 1.782870 1 3 0 2 51.2017 1.782937 -0.0021 -0.000067 67.7123 1.382798 0 4 1 2 67.7101 1.382838 -0.0022 -0.000040 rmse = 0.00005262850 A =4.8242(5) B =5.7565(3) C =4.9939(8) Alpha =90 Beta =88.92(2) Gamma =90 Volume = 138.66(2)