****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050108 Symmetry constraint is: TRICLINIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.027 Number of iterations = 1 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 9.6456 9.188002 0 0 1 2 9.6348 9.198339 -0.0108 -0.010337 19.3131 4.598541 0 0 2 2 19.3104 4.599170 -0.0027 -0.000629 29.1251 3.066347 0 0 3 2 29.1274 3.066113 0.0023 0.000234 39.1679 2.299608 0 0 4 2 39.1683 2.299585 0.0004 0.000024 49.5330 1.839681 0 0 5 2 49.5334 1.839668 0.0004 0.000013 60.4989 1.529675 -2 2 5 2 60.4989 1.529675 0.0000 0.000000 67.6747 1.383809 -1 -3 6 2 67.6747 1.383809 0.0000 0.000000 71.8019 1.314043 0 0 7 2 71.8016 1.314048 -0.0003 -0.000005 74.7484 1.269357 4 0 0 2 74.7484 1.269357 0.0000 0.000000 84.0928 1.150439 -3 3 6 2 84.0928 1.150439 0.0000 0.000000 89.5368 1.094036 -2 6 5 2 89.5368 1.094036 0.0000 0.000000 rmse = 0.00001545195 A =5.1636(1) B =8.9606(5) C =9.3554(1) Alpha =90.962(7) Beta =100.477(5) Gamma =89.52(2) Volume = 425.58(3)