****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060629 Symmetry constraint is: HEXAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.057 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 18.2516 4.871837 0 0 2 2 18.2589 4.869905 0.0073 0.001932 25.1400 3.547326 1 1 0 2 25.1371 3.547728 -0.0029 -0.000403 31.2250 2.867247 1 1 2 2 31.2222 2.867500 -0.0028 -0.000254 36.9434 2.434810 0 0 4 2 36.9412 2.434952 -0.0022 -0.000143 45.1717 2.008003 1 1 4 2 45.1815 2.007588 0.0098 0.000414 48.2155 1.887955 3 0 2 2 48.2123 1.888075 -0.0032 -0.000119 51.5308 1.773872 2 2 0 2 51.5311 1.773864 0.0003 0.000008 55.1136 1.666610 2 2 2 2 55.1090 1.666737 -0.0046 -0.000127 58.9186 1.567620 3 0 4 2 58.9255 1.567453 0.0069 0.000167 62.9746 1.475965 1 1 6 2 62.9673 1.476118 -0.0073 -0.000153 74.5798 1.272245 3 0 6 2 74.5818 1.272215 0.0020 0.000030 rmse = 0.00006193743 A = 7.0954(4) B = 7.0954(4) C = 9.7398(6) Alpha = 90. Beta = 90. Gamma = 120. Volume = 424.66(4)