****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050130 Symmetry constraint is: HEXAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.038 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 23.0822 3.856237 0 1 2 2 23.0874 3.855377 0.0052 0.000859 29.4315 3.036110 1 0 4 2 29.4313 3.036128 -0.0002 -0.000018 31.4625 2.844362 0 0 6 2 31.4643 2.844207 0.0018 0.000155 39.4354 2.285176 1 1 3 2 39.4389 2.284979 0.0035 0.000197 43.1840 2.094921 2 0 2 2 43.1884 2.094719 0.0044 0.000202 47.5358 1.912637 0 1 8 2 47.5307 1.912830 -0.0051 -0.000192 48.5345 1.875558 1 1 6 2 48.5315 1.875668 -0.0030 -0.000109 56.5938 1.625917 2 1 1 2 56.5901 1.626014 -0.0037 -0.000097 57.4235 1.604366 1 2 2 2 57.4255 1.604313 0.0020 0.000052 60.6916 1.525507 2 1 4 2 60.6937 1.525459 0.0021 0.000047 64.6887 1.440506 3 0 0 2 64.6858 1.440564 -0.0029 -0.000057 70.2606 1.339224 0 2 10 2 70.2595 1.339243 -0.0011 -0.000018 77.1732 1.235533 1 1 12 2 77.1744 1.235517 0.0012 0.000016 81.5383 1.180029 2 1 10 2 81.5399 1.180010 0.0016 0.000019 rmse = 0.00003432911 A = 4.9903(1) B = 4.9903(1) C = 17.0652(4) Alpha = 90. Beta = 90. Gamma = 120. Volume = 368.03(1)