****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050287 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.050 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 19.5848 4.540428 0 1 1 2 19.5920 4.538768 0.0072 0.001660 32.0240 2.796752 0 2 0 2 32.0254 2.796634 0.0014 0.000118 33.1693 2.702607 2 0 0 2 33.1625 2.703150 -0.0068 -0.000542 36.1775 2.484172 1 2 0 2 36.1806 2.483968 0.0031 0.000203 36.9553 2.433582 2 1 0 2 36.9515 2.433823 -0.0038 -0.000240 39.7296 2.269591 0 2 2 2 39.7334 2.269384 0.0038 0.000207 47.8847 1.899963 0 2 3 2 47.8886 1.899817 0.0039 0.000145 51.4530 1.776137 -2 1 3 2 51.4557 1.776049 0.0027 0.000088 51.8858 1.762320 1 3 0 2 51.8783 1.762556 -0.0075 -0.000236 54.8466 1.673891 3 1 1 2 54.8521 1.673735 0.0055 0.000156 57.8144 1.594749 0 2 4 2 57.8069 1.594938 -0.0075 -0.000189 58.9363 1.567012 3 1 2 2 58.9328 1.567097 -0.0035 -0.000085 63.9160 1.456307 1 3 3 2 63.9224 1.456176 0.0064 0.000130 66.9030 1.398306 0 4 0 2 66.9024 1.398317 -0.0006 -0.000011 rmse = 0.00006319581 A =5.4063(4) B =5.5933(3) C =7.7667(7) Alpha =90 Beta =90.201(9) Gamma =90 Volume = 234.86(2)