****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050365 Symmetry constraint is: HEXAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: 0.015 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 9.9621 8.858575 1 1 0 2 9.9595 8.860894 -0.0026 -0.002318 16.1826 5.467755 0 2 1 2 16.1773 5.469527 -0.0053 -0.001771 19.0554 4.650051 2 1 1 2 19.0380 4.654255 -0.0174 -0.004205 23.7784 3.736609 1 3 1 2 23.7809 3.736229 0.0025 0.000381 25.8633 3.440096 4 0 1 2 25.8434 3.442700 -0.0199 -0.002605 27.5204 3.236712 1 2 2 2 27.5272 3.235925 0.0068 0.000787 31.2728 2.856550 0 5 1 2 31.2768 2.856191 0.0040 0.000359 35.9535 2.494820 1 1 3 2 35.9628 2.494197 0.0093 0.000622 40.6752 2.215549 4 4 0 2 40.6814 2.215223 0.0062 0.000326 59.8994 1.542568 4 3 4 2 59.8959 1.542650 -0.0035 -0.000083 rmse = 0.00006998098 A = 17.721(2) B = 17.721(2) C = 7.797(1) Alpha = 90. Beta = 90. Gamma = 120. Volume = 2120.9(5)