****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060064 Symmetry constraint is: ORTHORHOMBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.064 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 12.4826 7.121596 1 0 0 2 12.4813 7.122363 -0.0013 -0.000766 13.5412 6.564501 0 2 1 2 13.5437 6.563278 0.0025 0.001223 17.1631 5.181312 0 2 2 2 17.1660 5.180455 0.0029 0.000857 18.4292 4.826868 1 2 1 2 18.4306 4.826504 0.0014 0.000364 21.2494 4.190257 1 2 2 2 21.2534 4.189466 0.0040 0.000791 24.4089 3.653125 0 0 4 2 24.4067 3.653449 -0.0022 -0.000324 28.5555 3.130181 2 2 1 2 28.5562 3.130104 0.0007 0.000076 30.4995 2.934530 2 2 2 2 30.4981 2.934664 -0.0014 -0.000133 33.0179 2.715794 0 2 5 2 33.0192 2.715693 0.0013 0.000101 33.5130 2.676719 2 2 3 2 33.5075 2.677149 -0.0055 -0.000430 34.6628 2.590352 0 4 4 2 34.6645 2.590228 0.0017 0.000124 46.4518 1.955799 1 6 4 2 46.4511 1.955827 -0.0007 -0.000027 49.9443 1.826731 0 0 8 2 49.9445 1.826724 0.0002 0.000007 51.3281 1.780623 4 0 0 2 51.3291 1.780591 0.0010 0.000033 rmse = 0.00001800997 A =7.1224(2) B =14.6916(7) C =14.6138(4) Alpha =90 Beta =90 Gamma =90 Volume = 1529.17(8)