****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050040Ilvaite_processedpattern_bg Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: 0.011 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 12.1428 7.276421 1 1 0 2 12.1384 7.279072 -0.0044 -0.002652 13.6109 6.495304 2 0 0 2 13.6032 6.498972 -0.0077 -0.003667 18.2094 4.865017 0 1 1 2 18.2129 4.864096 0.0035 0.000922 22.8519 3.886537 3 1 0 2 22.8559 3.885860 0.0040 0.000676 27.4144 3.249442 4 0 0 2 27.4140 3.249486 -0.0004 -0.000044 33.5241 2.670077 2 3 0 2 33.5239 2.670091 -0.0002 -0.000013 41.3764 2.179821 -4 0 2 2 41.3762 2.179829 -0.0002 -0.000008 42.6973 2.115410 3 2 2 2 42.6970 2.115426 -0.0003 -0.000016 42.9913 2.101625 4 1 2 2 42.9914 2.101621 0.0001 0.000005 rmse = 0.00001852766 A = 12.998(1) B = 8.7860(7) C = 5.8409(4) Alpha = 90. Beta = 90.407(3) Gamma = 90. Volume = 667.04(5)