****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050027 Symmetry constraint is: HEXAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.062 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 17.7931 4.997948 1 1 0 2 17.8019 4.995475 0.0088 0.002473 20.5659 4.327904 2 0 0 2 20.5740 4.326208 0.0081 0.001696 21.5525 4.131396 1 1 1 2 21.5595 4.130060 0.0070 0.001337 24.2888 3.670621 0 0 2 2 24.2875 3.670808 -0.0013 -0.000187 26.4102 3.379703 1 0 2 2 26.4137 3.379267 0.0035 0.000436 27.3069 3.270471 2 1 0 2 27.3083 3.270306 0.0014 0.000165 29.9446 2.987526 2 1 1 2 29.9466 2.987330 0.0020 0.000197 30.2493 2.958062 1 1 2 2 30.2494 2.958050 0.0001 0.000012 31.0388 2.884447 3 0 0 2 31.0422 2.884139 0.0034 0.000308 35.9889 2.497561 2 2 0 2 35.9863 2.497737 -0.0026 -0.000176 39.7631 2.268395 3 0 2 2 39.7727 2.267871 0.0096 0.000524 41.0956 2.197758 1 1 3 2 41.0974 2.197667 0.0018 0.000091 41.7890 2.162825 4 0 0 2 41.7834 2.163104 -0.0056 -0.000279 43.8665 2.064946 2 2 2 2 43.8646 2.065030 -0.0019 -0.000084 45.1620 2.008595 3 1 2 2 45.1615 2.008616 -0.0005 -0.000021 45.7312 1.984876 2 3 0 2 45.7282 1.985000 -0.0030 -0.000124 46.3607 1.959344 1 2 3 2 46.3605 1.959352 -0.0002 -0.000008 47.4665 1.916186 2 3 1 2 47.4662 1.916195 -0.0003 -0.000010 48.2120 1.888244 4 1 0 2 48.2156 1.888112 0.0036 0.000132 48.8908 1.863570 4 0 2 2 48.8897 1.863609 -0.0011 -0.000038 49.6926 1.835325 0 0 4 2 49.6903 1.835404 -0.0023 -0.000079 56.2811 1.634855 2 4 0 2 56.2699 1.635153 -0.0112 -0.000298 56.6903 1.624009 3 3 1 2 56.6940 1.623912 0.0037 0.000096 57.5974 1.600543 1 2 4 2 57.5968 1.600559 -0.0006 -0.000016 59.0132 1.565435 5 0 2 2 59.0199 1.565273 0.0067 0.000162 60.0197 1.541539 3 2 3 2 60.0162 1.541620 -0.0035 -0.000081 68.9843 1.361281 5 2 1 2 68.9738 1.361464 -0.0105 -0.000182 71.7091 1.316059 4 1 4 2 71.7087 1.316066 -0.0004 -0.000007 76.2205 1.248929 4 4 0 2 76.2248 1.248869 0.0043 0.000060 82.2835 1.171496 7 0 2 2 82.2891 1.171431 0.0056 0.000065 rmse = 0.00005443566 A = 9.9909(2) B = 9.9909(2) C = 7.3416(3) Alpha = 90. Beta = 90. Gamma = 120. Volume = 634.65(3)