****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R080053 Symmetry constraint is: CUBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.001 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 82.4439 1.168913 8 5 3 2 82.4475 1.168872 0.0036 0.000042 77.2892 1.233472 6 6 4 2 77.2873 1.233498 -0.0019 -0.000026 75.1924 1.262577 8 4 2 2 75.1960 1.262526 0.0036 0.000051 73.0875 1.293654 8 4 0 2 73.0843 1.293704 -0.0032 -0.000049 64.3564 1.446407 8 0 0 2 64.3565 1.446405 0.0001 0.000002 59.7581 1.546239 6 4 2 2 59.7567 1.546272 -0.0014 -0.000032 58.5749 1.574622 5 5 2 2 58.5739 1.574646 -0.0010 -0.000024 57.3775 1.604603 6 4 0 2 57.3760 1.604642 -0.0015 -0.000039 54.9328 1.670089 4 4 4 2 54.9301 1.670164 -0.0027 -0.000076 48.4552 1.877107 6 1 1 2 48.4553 1.877103 0.0001 0.000004 44.2506 2.045213 4 4 0 2 44.2435 2.045525 -0.0071 -0.000312 42.7675 2.112642 5 2 1 2 42.7682 2.112609 0.0007 0.000032 39.6859 2.269297 4 3 1 2 39.6857 2.269306 -0.0002 -0.000010 38.0681 2.361935 4 2 2 2 38.0675 2.361969 -0.0006 -0.000034 36.3820 2.467438 3 3 2 2 36.3887 2.466996 0.0067 0.000442 34.6335 2.587904 4 2 0 2 34.6404 2.587407 0.0069 0.000496 30.8813 2.893262 4 0 0 2 30.8863 2.892809 0.0050 0.000452 rmse = 0.00003835687 A =11.5712(1) B =11.5712(1) C =11.5712(1) Alpha =90 Beta =90 Gamma =90 Volume = 1549.31(5)