****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R040101LepidoliteCellRefinement Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.002 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 8.908 9.92900 0 0 2 1 8.883 9.95687 -0.025 -0.02787 17.832 4.97461 0 0 4 1 17.818 4.97843 -0.014 -0.00383 19.957 4.44941 -1 1 1 1 19.949 4.45124 -0.008 -0.00183 23.014 3.86479 -1 1 3 1 23.015 3.86454 0.001 0.00025 23.895 3.72425 0 2 3 1 23.901 3.72339 0.006 0.00086 25.635 3.47525 -1 1 4 1 25.630 3.47593 -0.005 -0.00068 26.834 3.32262 0 0 6 1 26.864 3.31896 0.030 0.00366 27.882 3.20006 1 1 4 1 27.861 3.20238 -0.021 -0.00232 28.746 3.10581 -1 1 5 1 28.739 3.10656 -0.007 -0.00075 29.958 2.98286 0 2 5 1 29.970 2.98171 0.012 0.00115 31.258 2.86170 1 1 5 1 31.250 2.86241 -0.008 -0.00072 34.712 2.58444 2 0 0 1 34.714 2.58430 0.002 0.00013 36.711 2.44613 2 0 2 2 36.718 2.44565 0.007 0.00048 52.619 1.73798 -2 2 8 2 52.619 1.73796 0.000 0.00001 57.575 1.59959 -1 1 12 2 57.573 1.59964 -0.002 -0.00005 66.598 1.40307 0 6 5 2 66.598 1.40308 0.000 -0.00001 rmse = 0.00008656997 A = 5.19201(88) B = 8.99515(88) C = 20.0039(26) Alpha = 90.0 Beta = 95.442(15) Gamma = 90.0 Volume = 930.03(18).160004 81.481445