****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R100216 Symmetry constraint is: CUBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: 0.006 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 40.4930 2.225541 1 1 0 2 40.4945 2.225465 0.0015 0.000077 58.6079 1.573644 2 0 0 2 58.6080 1.573641 0.0001 0.000003 73.6641 1.284843 2 1 1 2 73.6621 1.284873 -0.0020 -0.000030 87.6086 1.112744 2 2 0 2 87.6098 1.112732 0.0012 0.000012 rmse = 0.00002063407 A =3.14728(3) B =3.14728(3) C =3.14728(3) Alpha =90 Beta =90 Gamma =90 Volume = 31.1750(9)