****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R090054 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.064 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 12.3990 7.169812 0 0 2 2 12.4059 7.165832 0.0069 0.003980 20.3324 4.377769 1 1 0 2 20.3344 4.377335 0.0020 0.000434 21.5895 4.124859 -1 1 2 2 21.5765 4.127328 -0.0130 -0.002469 22.4475 3.968646 1 1 1 2 22.4558 3.967191 0.0083 0.001455 23.4850 3.795137 0 2 2 2 23.4718 3.797242 -0.0132 -0.002105 24.8877 3.583772 0 0 4 2 24.8937 3.582916 0.0060 0.000856 25.9648 3.437128 1 1 2 2 25.9613 3.437580 -0.0035 -0.000452 28.8493 3.098922 -1 1 4 2 28.8543 3.098392 0.0050 0.000530 37.6873 2.388789 0 0 6 2 37.6902 2.388611 0.0029 0.000178 47.9331 1.898687 0 4 4 2 47.9349 1.898621 0.0018 0.000066 50.9986 1.791374 0 0 8 2 50.9960 1.791458 -0.0026 -0.000084 rmse = 0.00005164058 A =5.160(2) B =8.955(1) C =14.737(2) Alpha =90 Beta =103.47(2) Gamma =90 Volume = 662.2(2)