****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R061020 Symmetry constraint is: CUBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: 0.099 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 44.0606 2.049176 1 1 1 2 44.0390 2.050130 -0.0216 -0.000954 51.3033 1.776161 2 0 0 2 51.3249 1.775464 0.0216 0.000697 75.5976 1.255402 2 2 0 2 75.5947 1.255443 -0.0029 -0.000041 rmse = 0.00023733428 A =3.5509(6) B =3.5509(6) C =3.5509(6) Alpha =90 Beta =90 Gamma =90 Volume = 44.77(2)