****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R040044 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.079 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 15.5691 5.715665 0 1 0 2 15.5832 5.710491 0.0141 0.005175 18.7868 4.739216 1 0 0 2 18.7910 4.738170 0.0042 0.001046 23.8057 3.746876 0 1 1 2 23.8044 3.747076 -0.0013 -0.000200 24.4641 3.647181 1 1 0 2 24.4693 3.646415 0.0052 0.000766 30.4577 2.939879 1 1 1 2 30.4694 2.938773 0.0117 0.001106 31.3781 2.855495 0 2 0 2 31.3809 2.855245 0.0028 0.000249 36.3304 2.475960 0 2 1 2 36.3416 2.475223 0.0112 0.000737 36.7854 2.446306 1 2 0 2 36.7974 2.445537 0.0120 0.000769 38.0170 2.369674 2 0 0 2 38.0268 2.369085 0.0098 0.000589 41.1795 2.194345 -1 2 1 2 41.1857 2.194027 0.0062 0.000319 44.1590 2.052687 -1 1 2 2 44.1644 2.052449 0.0054 0.000238 45.3313 2.002197 -2 1 1 2 45.3212 2.002622 -0.0101 -0.000425 47.8388 1.902764 0 3 0 2 47.8193 1.903497 -0.0195 -0.000732 48.6351 1.873405 0 2 2 2 48.6314 1.873538 -0.0037 -0.000133 50.0537 1.823498 2 2 0 2 50.0622 1.823208 0.0085 0.000291 51.7978 1.766029 1 3 0 2 51.7895 1.766293 -0.0083 -0.000263 53.5592 1.711944 -2 2 1 2 53.5705 1.711609 0.0113 0.000334 58.4593 1.579381 3 0 0 2 58.4589 1.579390 -0.0004 -0.000009 60.8917 1.521902 3 1 0 2 60.8767 1.522241 -0.0150 -0.000339 61.5622 1.506903 1 1 3 2 61.5550 1.507063 -0.0072 -0.000159 62.6233 1.483864 2 3 0 2 62.6233 1.483864 0.0000 0.000000 63.3133 1.469323 2 2 2 2 63.3103 1.469387 -0.0030 -0.000063 63.9838 1.455514 -3 1 1 2 63.9845 1.455500 0.0007 0.000014 64.8006 1.439105 -1 3 2 2 64.7900 1.439315 -0.0106 -0.000211 65.1510 1.432200 0 2 3 2 65.1623 1.431979 0.0113 0.000221 68.3926 1.371923 0 4 1 2 68.3858 1.372043 -0.0068 -0.000120 70.7709 1.331484 3 2 1 2 70.7791 1.331349 0.0082 0.000135 71.6199 1.317755 1 4 1 2 71.6125 1.317873 -0.0074 -0.000118 80.9757 1.187307 -2 4 1 2 80.9729 1.187341 -0.0028 -0.000034 87.9217 1.110441 1 5 0 2 87.9359 1.110299 0.0142 0.000142 rmse = 0.00010901784 A =4.7382(3) B =5.7105(3) C =4.9656(5) Alpha =90 Beta =90.016(9) Gamma =90 Volume = 134.36(1)