****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060002 Symmetry constraint is: CUBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.097 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 27.7938 3.218173 2 2 2 2 27.7938 3.218172 0.0000 0.000001 32.1899 2.786669 4 0 0 2 32.1858 2.787019 -0.0041 -0.000349 35.1544 2.557516 3 3 1 2 35.1540 2.557544 -0.0004 -0.000028 46.0967 1.971397 4 4 0 2 46.1134 1.970720 0.0167 0.000677 54.6685 1.680265 6 2 2 2 54.6555 1.680635 -0.0130 -0.000371 64.2108 1.451276 7 3 1 2 64.2069 1.451356 -0.0039 -0.000079 74.1621 1.278966 6 6 2 2 74.1752 1.278772 0.0131 0.000194 76.4468 1.246280 8 4 0 2 76.4387 1.246393 -0.0081 -0.000112 rmse = 0.00012384379 A =11.1481(6) B =11.1481(6) C =11.1481(6) Alpha =90 Beta =90 Gamma =90 Volume = 1385.5(0)