****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R080025 Symmetry constraint is: CUBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.017 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 18.2988 4.848585 1 1 1 2 18.2955 4.849442 -0.0033 -0.000857 30.0827 2.969735 2 2 0 2 30.0834 2.969665 0.0007 0.000070 35.4296 2.532637 3 1 1 2 35.4310 2.532539 0.0014 0.000098 43.0583 2.099770 4 0 0 2 43.0562 2.099870 -0.0021 -0.000100 53.4029 1.714735 4 2 2 2 53.4095 1.714537 0.0066 0.000198 56.9391 1.616319 5 1 1 2 56.9329 1.616481 -0.0062 -0.000162 62.5146 1.484853 4 4 0 2 62.5156 1.484832 0.0010 0.000021 rmse = 0.00004668133 A =8.3995(3) B =8.3995(3) C =8.3995(3) Alpha =90 Beta =90 Gamma =90 Volume = 592.59(6)