****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R070292 Symmetry constraint is: CUBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.039 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 27.4028 3.256627 1 1 1 2 27.3977 3.257218 -0.0051 -0.000591 31.7326 2.820900 2 0 0 2 31.7334 2.820833 0.0008 0.000066 45.4730 1.994637 2 2 0 2 45.4732 1.994630 0.0002 0.000007 53.8887 1.701084 3 1 1 2 53.8907 1.701027 0.0020 0.000057 56.4944 1.628593 2 2 2 2 56.4938 1.628609 -0.0006 -0.000016 66.2432 1.410437 4 0 0 2 66.2443 1.410417 0.0011 0.000021 75.3055 1.261512 4 2 0 2 75.3053 1.261515 -0.0002 -0.000003 84.0014 1.151592 4 2 2 2 84.0006 1.151600 -0.0008 -0.000009 rmse = 0.00001752948 A =5.64167(4) B =5.64167(4) C =5.64167(4) Alpha =90 Beta =90 Gamma =90 Volume = 179.565(4)