****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R080026-9__Powder__Xray_Data_XY_Processed__9789[1] Symmetry constraint is: ORTHORHOMBIC Wavelength #1 = 0.710710 Wavelength #2 = 0.709270 Wavelength #3 = 0.713590 Refinement after correcting for machine error MACHINE ERROR: -0.036 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 5.7489 7.116471 0 2 0 2 5.7216 7.150623 -0.0273 -0.034153 7.0701 5.781017 1 2 0 2 7.0896 5.765023 0.0195 0.015994 10.3217 3.956286 0 0 2 2 10.3362 3.950729 0.0145 0.005557 10.8425 3.766143 1 3 1 2 10.8463 3.764822 0.0038 0.001321 12.1721 3.354831 1 4 0 2 12.1660 3.356524 -0.0061 -0.001693 12.5317 3.258652 1 2 2 2 12.5307 3.258920 -0.0010 -0.000269 14.4911 2.818826 2 2 2 2 14.4851 2.819985 -0.0060 -0.001158 15.4159 2.650257 0 4 2 2 15.4119 2.650940 -0.0040 -0.000683 19.1009 2.141446 2 6 0 2 19.1042 2.141075 0.0033 0.000372 rmse = 0.00014601064 A =9.74(2) B =14.301(7) C =7.901(5) Alpha =90 Beta =90 Gamma =90 Volume = 1100(2)