****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** Thorianite Symmetry constraint is: CUBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: 0.048 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 27.7177 3.210338 1 1 1 2 27.7174 3.210370 -0.0003 -0.000031 32.1198 2.780348 2 0 0 2 32.1208 2.780262 0.0010 0.000086 46.0875 1.965908 2 2 0 2 46.0867 1.965942 -0.0008 -0.000034 54.6534 1.676580 3 1 1 2 54.6541 1.676561 0.0007 0.000019 57.3096 1.605090 2 2 2 2 57.3059 1.605185 -0.0037 -0.000095 67.2416 1.390292 4 0 0 2 67.2504 1.390131 0.0088 0.000161 74.2335 1.275774 3 3 1 2 74.2405 1.275672 0.0070 0.000103 76.5293 1.243143 4 2 0 2 76.5127 1.243371 -0.0166 -0.000228 85.4227 1.135081 4 2 2 2 85.4268 1.135037 0.0041 0.000044 rmse = 0.00010381579 A =5.5605(2) B =5.5605(2) C =5.5605(2) Alpha =90 Beta =90 Gamma =90 Volume = 171.93(2)