****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060352 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.042 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 28.7106 3.111245 -4 2 1 2 28.7143 3.110854 0.0037 0.000391 26.5092 3.364813 -1 1 4 2 26.5147 3.364123 0.0055 0.000690 24.8896 3.580344 -2 0 4 2 24.8929 3.579872 0.0033 0.000472 24.4195 3.648313 0 2 2 2 24.4195 3.648314 0.0000 -0.000001 25.4951 3.496528 -2 2 2 2 25.4934 3.496760 -0.0017 -0.000233 23.5724 3.777700 -2 2 1 2 23.5711 3.777909 -0.0013 -0.000209 12.2835 7.224220 0 0 2 2 12.2880 7.221563 0.0045 0.002657 17.4980 5.076171 1 1 2 2 17.5006 5.075434 0.0026 0.000737 33.6478 2.664587 -3 1 5 2 33.6446 2.664832 -0.0032 -0.000245 31.1695 2.870851 5 1 2 2 31.1689 2.870908 -0.0006 -0.000057 16.2516 5.463575 -1 1 2 2 16.2507 5.463870 -0.0009 -0.000295 9.7131 9.137732 2 0 0 2 9.7133 9.137498 0.0002 0.000233 22.5413 3.948439 1 1 3 2 22.5371 3.949161 -0.0042 -0.000722 14.2693 6.220044 -2 0 2 2 14.2642 6.222271 -0.0051 -0.002226 13.4961 6.575717 1 1 1 2 13.4905 6.578425 -0.0056 -0.002708 rmse = 0.00002105846 A =18.564(3) B =8.4549(9) C =14.671(1) Alpha =90 Beta =100.12(1) Gamma =90 Volume = 2266.9(3)