****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050533 Symmetry constraint is: HEXAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.045 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 17.2139 5.160415 1 1 0 2 17.2173 5.159411 0.0034 0.001004 19.8966 4.468689 2 0 0 2 19.8989 4.468181 0.0023 0.000508 21.0618 4.223496 1 1 1 2 21.0644 4.222972 0.0026 0.000525 23.3120 3.819874 2 0 1 2 23.3229 3.818118 0.0109 0.001756 24.2397 3.675468 0 0 2 2 24.2409 3.675292 0.0012 0.000175 29.1231 3.068359 2 1 1 2 29.1157 3.069119 -0.0074 -0.000760 36.1284 2.487109 1 2 2 2 36.1311 2.486928 0.0027 0.000181 38.9341 2.313888 3 0 2 2 38.9295 2.314153 -0.0046 -0.000265 40.3845 2.233975 4 0 0 2 40.3823 2.234090 -0.0022 -0.000116 40.7703 2.213698 1 1 3 2 40.7781 2.213293 0.0078 0.000404 42.8388 2.111362 2 2 2 2 42.8362 2.111486 -0.0026 -0.000124 46.5793 1.949984 4 1 0 2 46.5770 1.950074 -0.0023 -0.000090 47.6493 1.908621 4 0 2 2 47.6377 1.909059 -0.0116 -0.000438 49.6097 1.837622 0 0 4 2 49.6090 1.837646 -0.0007 -0.000024 54.8062 1.674890 3 3 1 2 54.8172 1.674580 0.0110 0.000310 67.8852 1.380342 6 0 2 2 67.8844 1.380357 -0.0008 -0.000015 rmse = 0.00006005024 A = 10.3188(5) B = 10.3188(5) C = 7.3505(6) Alpha = 90. Beta = 90. Gamma = 120. Volume = 677.81(7)