****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R061022 Symmetry constraint is: CUBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.044 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 22.9627 3.877160 1 0 0 2 22.9659 3.876621 0.0032 0.000539 32.6827 2.741314 1 1 0 2 32.6843 2.741185 0.0016 0.000129 40.3062 2.238094 1 1 1 2 40.3048 2.238168 -0.0014 -0.000074 46.8749 1.938330 2 0 0 2 46.8754 1.938310 0.0005 0.000019 52.8019 1.733676 2 1 0 2 52.8019 1.733678 0.0000 -0.000001 58.2932 1.582630 2 1 1 2 58.2935 1.582624 0.0003 0.000006 68.4318 1.370621 2 2 0 2 68.4334 1.370592 0.0016 0.000028 73.2316 1.292121 2 2 1 2 73.2259 1.292207 -0.0057 -0.000086 77.9001 1.225892 3 1 0 2 77.8999 1.225895 -0.0002 -0.000003 82.4898 1.168883 3 1 1 2 82.4930 1.168845 0.0032 0.000037 87.0376 1.119085 2 2 2 2 87.0377 1.119084 0.0001 0.000001 rmse = 0.00003127681 A =3.87662(4) B =3.87662(4) C =3.87662(4) Alpha =90 Beta =90 Gamma =90 Volume = 58.259(2)