****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050370 Symmetry constraint is: HEXAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.054 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 24.0695 3.702501 0 1 2 2 24.0693 3.702527 -0.0002 -0.000026 30.9331 2.893390 1 0 4 2 30.9257 2.894064 -0.0074 -0.000674 33.4691 2.679367 0 0 6 2 33.4751 2.678897 0.0060 0.000471 35.2590 2.547134 0 1 5 2 35.2704 2.546333 0.0114 0.000801 37.3564 2.408592 1 1 0 2 37.3582 2.408478 0.0018 0.000114 41.1121 2.196525 1 1 3 2 41.1081 2.196731 -0.0040 -0.000206 43.7889 2.068090 0 2 1 2 43.7807 2.068460 -0.0082 -0.000369 44.9140 2.018800 2 0 2 2 44.9113 2.018915 -0.0027 -0.000115 63.3535 1.467972 3 -1 4 2 63.3631 1.467771 0.0096 0.000200 67.3337 1.390474 3 0 0 2 67.3303 1.390535 -0.0034 -0.000062 70.2660 1.339408 0 0 12 2 70.2636 1.339448 -0.0024 -0.000040 rmse = 0.00006962764 A = 4.8169(2) B = 4.8169(2) C = 16.0733(10) Alpha = 90. Beta = 90. Gamma = 120. Volume = 322.98(3)