****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060418 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.014 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 9.4763 9.338727 0 0 1 2 9.4678 9.347135 -0.0085 -0.008409 10.9754 8.064710 -1 0 1 2 10.9800 8.061366 0.0046 0.003343 17.3921 5.098700 1 0 1 2 17.3897 5.099397 -0.0024 -0.000697 23.4108 3.798941 -1 1 2 2 23.4072 3.799511 -0.0036 -0.000570 25.4013 3.505418 -2 1 1 2 25.3983 3.505829 -0.0030 -0.000412 30.2889 2.949714 -1 1 3 2 30.2933 2.949294 0.0044 0.000420 31.5266 2.836626 0 2 0 2 31.5313 2.836214 0.0047 0.000412 34.3900 2.606616 -3 1 1 2 34.3936 2.606354 0.0036 0.000261 35.1832 2.549623 2 0 2 2 35.1821 2.549698 -0.0011 -0.000076 38.8091 2.319266 -2 2 2 2 38.8046 2.319526 -0.0045 -0.000260 rmse = 0.00003309319 A =8.919(1) B =5.6724(6) C =10.371(2) Alpha =90 Beta =115.68(1) Gamma =90 Volume = 472.90(8)