****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060933.1__Powder__Xray_Data_XY_Processed__7161[1] Symmetry constraint is: ORTHORHOMBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.095 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 40.8512 2.212085 5 1 2 2 40.8358 2.212887 -0.0154 -0.000802 41.3998 2.183963 1 4 2 2 41.3964 2.184137 -0.0034 -0.000174 17.0939 5.211605 0 2 0 2 17.0981 5.210329 0.0042 0.001276 48.7496 1.869842 2 2 4 2 48.7444 1.870032 -0.0052 -0.000189 63.3023 1.469886 6 2 4 2 63.3084 1.469760 0.0061 0.000127 30.4683 2.940391 3 1 2 2 30.4775 2.939520 0.0092 0.000872 22.2564 4.007860 1 0 2 2 22.2610 4.007042 0.0046 0.000818 21.6330 4.122434 2 2 0 2 21.6540 4.118463 0.0210 0.003971 rmse = 0.00010130382 A =13.447(4) B =10.421(4) C =8.395(2) Alpha =90 Beta =90 Gamma =90 Volume = 1176.5(4)