****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060040 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.130 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 27.3613 3.272157 2 2 0 2 27.3541 3.273012 -0.0072 -0.000855 42.1768 2.147146 -3 3 1 2 42.1736 2.147302 -0.0032 -0.000156 35.4562 2.538691 0 0 2 2 35.4533 2.538895 -0.0029 -0.000204 42.7027 2.121832 -4 2 1 2 42.6998 2.121970 -0.0029 -0.000139 35.2538 2.552856 2 2 1 2 35.2516 2.553008 -0.0022 -0.000152 51.6528 1.772302 1 5 0 2 51.6510 1.772360 -0.0018 -0.000057 18.7656 4.757540 2 0 0 2 18.7654 4.757583 -0.0002 -0.000043 64.5433 1.445256 5 3 1 2 64.5447 1.445229 0.0014 0.000028 30.8818 2.905102 -3 1 1 2 30.8888 2.904456 0.0070 0.000646 34.8093 2.584553 -1 3 1 2 34.8221 2.583627 0.0128 0.000926 rmse = 0.00005805554 A =9.846(1) B =9.0196(8) C =5.255(1) Alpha =90 Beta =104.90(1) Gamma =90 Volume = 450.96(8)