****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060896 Symmetry constraint is: RHOMBOHEDRAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.031 Number of iterations = 65 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 11.9854 7.396817 1 1 0 2 11.9935 7.391811 0.0081 0.005007 16.7721 5.291168 2 1 1 2 16.7711 5.291496 -0.0010 -0.000327 17.1837 5.165120 0 -1 1 2 17.1860 5.164420 0.0023 0.000700 20.9871 4.235504 2 0 0 2 20.9971 4.233505 0.0100 0.001998 24.0789 3.697504 2 2 0 2 24.0895 3.695905 0.0106 0.001599 26.7177 3.337584 3 2 1 2 26.7116 3.338331 -0.0061 -0.000747 27.2530 3.273157 2 -1 1 2 27.2455 3.274043 -0.0075 -0.000886 33.8871 2.645427 4 2 2 2 33.8829 2.645748 -0.0042 -0.000321 34.7423 2.582184 0 -2 2 2 34.7419 2.582210 -0.0004 -0.000026 49.2980 1.848012 4 4 0 2 49.2997 1.847953 0.0017 0.000059 rmse = 0.00004067655 A =10.5894(8) B =10.5894(8) C =10.5894(8) Alpha =58.379(4) Beta =58.379(4) Gamma =58.379(4) Volume = 808.5(1)