****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** file_id=10778[1] Symmetry constraint is: CUBIC Wavelength #1 = 0.710710 Wavelength #2 = 0.709270 Wavelength #3 = 0.713590 Refinement after correcting for machine error MACHINE ERROR: 0.054 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 18.2212 2.233191 1 1 1 2 18.2273 2.232454 0.0061 0.000736 21.0427 1.937249 2 0 0 2 21.0856 1.933362 0.0429 0.003887 30.0805 1.364250 2 2 0 2 30.0163 1.367094 -0.0642 -0.002843 35.3347 1.166811 3 1 1 2 35.3645 1.165861 0.0298 0.000950 rmse = 0.00159015294 A =3.867(3) B =3.867(3) C =3.867(3) Alpha =90 Beta =90 Gamma =90 Volume = 57.8(1)