****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R070311 Symmetry constraint is: ORTHORHOMBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.010 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 11.8397 7.474702 1 3 0 2 11.8404 7.474259 0.0007 0.000443 13.2310 6.691080 2 0 0 2 13.2325 6.690314 0.0015 0.000766 19.7067 4.503451 0 6 0 2 19.6973 4.505577 -0.0094 -0.002126 20.1681 4.401402 3 1 0 2 20.1713 4.400715 0.0032 0.000687 23.7918 3.738318 2 6 0 2 23.7995 3.737129 0.0077 0.001189 26.6388 3.344748 4 0 0 2 26.6355 3.345157 -0.0033 -0.000409 28.5485 3.125122 3 3 1 2 28.5485 3.125122 0.0000 0.000000 rmse = 0.00003537198 A =13.381(2) B =27.033(7) C =5.012(2) Alpha =90 Beta =90 Gamma =90 Volume = 1813.0(9)