****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050322 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 28.3091 3.150014 1 1 1 2 28.2877 3.152346 -0.0214 -0.002332 32.7698 2.730690 2 0 0 2 32.7782 2.730012 0.0084 0.000678 47.0041 1.931611 2 2 0 2 47.0351 1.930410 0.0310 0.001201 55.8200 1.645622 3 1 1 2 55.7965 1.646259 -0.0235 -0.000637 87.4382 1.114542 4 2 2 2 87.4401 1.114523 0.0019 0.000019 rmse = 0.00023466193 A =5.4600(7) B =5.4600(7) C =5.4600(7) Alpha =90 Beta =90 Gamma =90 Volume = 162.77(6)