****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050279 Symmetry constraint is: MONOCLINIC1 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.048 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 24.4430 3.645797 2 1 1 2 24.4393 3.646346 -0.0037 -0.000549 26.0766 3.420563 1 2 1 2 26.0778 3.420411 0.0012 0.000152 27.5082 3.245398 2 2 0 2 27.4980 3.246579 -0.0102 -0.001181 29.3570 3.044748 1 -1 2 2 29.3624 3.044203 0.0054 0.000545 31.6357 2.830104 2 0 2 2 31.6268 2.830880 -0.0089 -0.000776 34.4390 2.605556 2 -2 2 2 34.4422 2.605324 0.0032 0.000232 36.2330 2.480384 -2 4 0 2 36.2282 2.480703 -0.0048 -0.000319 42.8168 2.112556 0 1 3 2 42.8253 2.112156 0.0085 0.000399 45.0699 2.011928 2 4 0 2 45.0786 2.011561 0.0087 0.000367 47.5128 1.913919 6 -1 1 2 47.5144 1.913857 0.0016 0.000061 56.2061 1.636505 2 3 3 2 56.1993 1.636688 -0.0068 -0.000183 rmse = 0.00007222872 A =12.071(2) B =10.004(2) C =6.4968(7) Alpha =90 Beta =90 Gamma =106.98(2) Volume = 750.3(2)