****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060133_Brochantite Symmetry constraint is: MONOCLINIC3 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.058 Number of iterations = 3 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 11.3723 7.814195 1 1 0 2 11.3878 7.803510 0.0155 0.010685 13.9226 6.382018 2 0 0 2 13.9306 6.378378 0.0080 0.003641 16.5898 5.357869 2 1 0 2 16.5950 5.356203 0.0052 0.001666 24.1926 3.684505 1 2 1 2 24.1926 3.684505 0.0000 0.000000 30.6226 2.922445 2 3 0 2 30.6205 2.922639 -0.0021 -0.000193 33.4905 2.678016 4 2 0 2 33.4894 2.678102 -0.0011 -0.000086 34.5145 2.600736 3 3 0 2 34.5086 2.601170 -0.0059 -0.000434 39.1968 2.299707 2 4 0 2 39.1887 2.300165 -0.0081 -0.000459 39.7999 2.266187 5 2 0 2 39.8012 2.266115 0.0013 0.000071 43.5625 2.078509 6 1 0 2 43.5650 2.078398 0.0025 0.000112 44.9898 2.015743 5 3 0 2 44.9903 2.015722 0.0005 0.000021 48.2964 1.885008 2 5 0 2 48.3026 1.884781 0.0062 0.000227 61.0775 1.517245 8 2 0 2 61.0764 1.517269 -0.0011 -0.000024 61.4850 1.508153 0 0 4 2 61.4850 1.508153 0.0000 0.000000 rmse = 0.00004159003 A =12.7568(5) B =9.8657(6) C =6.0334(3) Alpha =89.09(4) Beta =90 Gamma =90 Volume = 759.23(6)