****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R040091 Symmetry constraint is: TETRAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.063 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 18.0746 4.920955 1 0 1 2 18.0781 4.920011 0.0035 0.000944 28.9640 3.086805 1 1 2 2 28.9716 3.086008 0.0076 0.000796 31.0833 2.880573 2 0 0 2 31.0789 2.880975 -0.0044 -0.000402 32.4146 2.765007 1 0 3 2 32.4194 2.764610 0.0048 0.000397 36.1694 2.485608 2 1 1 2 36.1619 2.486110 -0.0075 -0.000502 36.5656 2.459533 2 0 2 2 36.5583 2.460005 -0.0073 -0.000473 38.0986 2.363852 0 0 4 2 38.1087 2.363250 0.0101 0.000602 44.4891 2.037520 2 2 0 2 44.4974 2.037157 0.0083 0.000363 50.8558 1.796050 1 0 5 2 50.8461 1.796371 -0.0097 -0.000321 53.9534 1.699894 3 1 2 2 53.9453 1.700131 -0.0081 -0.000238 58.5929 1.575714 3 2 1 2 58.5927 1.575719 -0.0002 -0.000005 59.9516 1.543171 2 2 4 2 59.9587 1.543004 0.0071 0.000167 64.7143 1.440511 4 0 0 2 64.7155 1.440488 0.0012 0.000024 rmse = 0.00007378922 A = 5.7619(3) B = 5.7619(3) C = 9.4530(9) Alpha = 90. Beta = 90. Gamma = 90. Volume = 313.84(4)