****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050385 Symmetry constraint is: TETRAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.038 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 25.5360 3.490506 2 1 3 2 25.5287 3.491487 -0.0073 -0.000981 33.0284 2.712892 2 2 4 2 33.0219 2.713413 -0.0065 -0.000521 38.2088 2.355775 4 0 0 2 38.2114 2.355622 0.0026 0.000153 38.4977 2.338741 0 0 8 2 38.5012 2.338534 0.0035 0.000207 42.1761 2.142697 3 2 5 2 42.1804 2.142489 0.0043 0.000208 65.7625 1.419559 6 2 4 2 65.7631 1.419548 0.0006 0.000012 66.1573 1.412037 2 2 12 2 66.1568 1.412046 -0.0005 -0.000009 69.2275 1.356685 4 4 8 2 69.2262 1.356707 -0.0013 -0.000022 rmse = 0.00003793623 A = 9.4224(3) B = 9.4224(3) C = 18.7082(8) Alpha = 90. Beta = 90. Gamma = 90. Volume = 1660.9(1)