****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050439_Germanite_POWDER[1] Symmetry constraint is: CUBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.073 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 11.8348 7.517570 1 1 0 2 11.8575 7.503135 0.0227 0.014435 20.5402 4.335581 2 1 1 2 20.5576 4.331937 0.0174 0.003644 29.2273 3.060478 2 2 2 2 29.2014 3.063142 -0.0259 -0.002664 31.5784 2.837247 3 2 1 2 31.5935 2.835919 0.0151 0.001329 33.8124 2.654318 4 0 0 2 33.8328 2.652759 0.0204 0.001559 48.5852 1.874990 4 4 0 2 48.5633 1.875784 -0.0219 -0.000794 57.6401 1.599737 6 2 2 2 57.6426 1.599674 0.0025 0.000063 78.5902 1.217212 6 6 2 2 78.5935 1.217169 0.0033 0.000043 rmse = 0.00014624777 A =10.6110(9) B =10.6110(9) C =10.6110(9) Alpha =90 Beta =90 Gamma =90 Volume = 1194.7(3)