****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060226_micropowder_corrected Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 0.710710 Wavelength #2 = 0.709270 Wavelength #3 = 0.713590 Refinement after correcting for machine error MACHINE ERROR: -0.051 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 6.0611 6.764913 1 0 0 2 6.0530 6.774072 -0.0081 -0.009159 9.0897 4.500758 -1 0 2 2 9.0981 4.496574 0.0084 0.004184 12.0709 3.387157 2 0 0 2 12.0713 3.387036 0.0004 0.000121 12.8771 3.175058 -1 1 2 2 12.8802 3.174293 0.0031 0.000766 14.1831 2.882926 -2 1 2 2 14.1757 2.884419 -0.0074 -0.001493 15.1293 2.702962 2 1 0 2 15.1338 2.702159 0.0045 0.000803 22.4667 1.824559 1 1 3 2 22.4681 1.824444 0.0014 0.000115 23.0697 1.777382 -1 2 3 2 23.0682 1.777498 -0.0015 -0.000115 23.5845 1.739032 3 1 1 2 23.5815 1.739251 -0.0030 -0.000219 28.4046 1.448001 -4 2 1 2 28.4062 1.447923 0.0016 0.000078 rmse = 0.00009047385 A =8.179(4) B =4.482(2) C =8.994(5) Alpha =90 Beta =124.09(3) Gamma =90 Volume = 273.0(1)