****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060407 Symmetry constraint is: ORTHORHOMBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.073 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 27.3832 3.262875 1 1 5 2 27.4014 3.260748 0.0182 0.002127 31.9435 2.805628 0 4 0 2 31.9523 2.804874 0.0088 0.000755 26.6691 3.348841 2 2 0 2 26.6750 3.348116 0.0059 0.000725 48.8921 1.863941 2 4 6 2 48.8946 1.863851 0.0025 0.000091 45.8346 1.981109 1 1 9 2 45.8327 1.981186 -0.0019 -0.000076 19.5348 4.557377 1 1 3 2 19.5316 4.558108 -0.0032 -0.000732 32.9714 2.720277 0 2 6 2 32.9664 2.720682 -0.0050 -0.000405 39.9595 2.258313 2 4 2 2 39.9530 2.258665 -0.0065 -0.000352 29.9145 2.991611 1 3 3 2 29.9077 2.992273 -0.0068 -0.000662 18.5184 4.806151 0 2 2 2 18.5109 4.808082 -0.0075 -0.001931 14.1293 6.295485 1 1 1 2 14.1126 6.302942 -0.0167 -0.007457 rmse = 0.00006631490 A =8.346(4) B =11.219(2) C =18.666(2) Alpha =90 Beta =90 Gamma =90 Volume = 1747.8(0)