****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050069 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.040 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 15.4708 5.737370 0 1 0 2 15.4699 5.737705 -0.0009 -0.000335 18.5537 4.788375 1 0 0 2 18.5670 4.784970 0.0133 0.003405 23.6702 3.761905 0 1 1 2 23.6715 3.761698 0.0013 0.000207 24.2412 3.674426 1 1 0 2 24.2387 3.674797 -0.0025 -0.000371 30.1384 2.966584 1 1 1 2 30.1367 2.966746 -0.0017 -0.000163 30.3339 2.947883 -1 1 1 2 30.3339 2.947879 0.0000 0.000004 31.1914 2.868665 0 2 0 2 31.1893 2.868853 -0.0021 -0.000187 40.9871 2.202194 -1 2 1 2 40.9872 2.202187 0.0001 0.000007 45.0413 2.012765 -2 1 1 2 45.0406 2.012794 -0.0007 -0.000028 51.4489 1.775934 1 3 0 2 51.4482 1.775957 -0.0007 -0.000023 67.9863 1.378436 0 4 1 2 67.9870 1.378423 0.0007 0.000013 rmse = 0.00002613538 A = 4.7851(5) B = 5.7377(1) C = 4.982(1) Alpha = 90. Beta = 89.50(1) Gamma = 90. Volume = 136.77(2)