****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050513 Symmetry constraint is: ORTHORHOMBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: 0.034 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 14.8679 5.939974 1 1 1 2 14.8685 5.939737 0.0006 0.000237 16.5572 5.338781 0 2 0 2 16.5563 5.339074 -0.0009 -0.000293 17.3221 5.105180 2 0 0 2 17.3233 5.104838 0.0012 0.000342 18.7850 4.711497 0 2 1 2 18.7877 4.710836 0.0027 0.000661 19.2210 4.605784 2 1 0 2 19.2218 4.605602 0.0008 0.000183 19.7033 4.494312 1 0 2 2 19.7050 4.493939 0.0017 0.000374 21.3980 4.142607 1 1 2 2 21.4008 4.142068 0.0028 0.000539 24.0737 3.688537 2 2 0 2 24.0660 3.689695 -0.0077 -0.001158 24.3155 3.652453 0 2 2 2 24.3226 3.651405 0.0071 0.001048 24.8595 3.573855 2 0 2 2 24.8600 3.573790 0.0005 0.000065 25.6784 3.461859 2 2 1 2 25.6774 3.461986 -0.0010 -0.000126 27.9429 3.186582 1 3 1 2 27.9466 3.186173 0.0037 0.000409 28.8916 3.084190 3 1 1 2 28.8866 3.084714 -0.0050 -0.000524 29.3188 3.040267 1 1 3 2 29.3191 3.040239 0.0003 0.000028 32.0231 2.789696 1 3 2 2 32.0170 2.790211 -0.0061 -0.000515 32.8553 2.720985 3 1 2 2 32.8512 2.721313 -0.0041 -0.000328 33.5019 2.669985 0 4 0 2 33.5077 2.669537 0.0058 0.000448 34.7214 2.579042 0 4 1 2 34.7167 2.579382 -0.0047 -0.000340 35.5299 2.522241 2 3 2 2 35.5343 2.521942 0.0044 0.000300 36.9195 2.430523 1 0 4 2 36.9201 2.430483 0.0006 0.000040 37.2528 2.409558 4 1 1 2 37.2539 2.409488 0.0011 0.000070 37.5922 2.388600 3 3 1 2 37.5901 2.388728 -0.0021 -0.000128 41.4330 2.175801 3 2 3 2 41.4345 2.175725 0.0015 0.000076 43.1724 2.092151 4 2 2 2 43.1761 2.091982 0.0037 0.000169 43.6376 2.070937 2 2 4 2 43.6355 2.071034 -0.0021 -0.000097 44.2823 2.042294 1 4 3 2 44.2813 2.042340 -0.0010 -0.000045 rmse = 0.00002766249 A = 10.2096(5) B = 10.6781(5) C = 10.0096(5) Alpha = 90. Beta = 90. Gamma = 90. Volume = 1091.26(7)