****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060378 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.026 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 9.7065 9.129227 0 2 0 2 9.7028 9.132668 -0.0037 -0.003441 10.6012 8.358763 1 1 0 2 10.6057 8.355235 0.0045 0.003529 25.7941 3.454543 1 3 1 2 25.7934 3.454638 -0.0007 -0.000095 28.9260 3.086896 3 1 0 2 28.9258 3.086916 -0.0002 -0.000020 32.4970 2.755101 1 5 1 2 32.4979 2.755031 0.0009 0.000070 34.1052 2.628675 0 6 1 2 34.1049 2.628694 -0.0003 -0.000019 35.6669 2.516990 -2 0 2 2 35.6669 2.516988 0.0000 0.000001 41.0960 2.195927 2 6 1 2 41.0959 2.195931 -0.0001 -0.000004 rmse = 0.00000867666 A = 9.6153(5) B = 18.2653(9) C = 5.3338(2) Alpha = 90. Beta = 102.265(5) Gamma = 90. Volume = 915.39(4)