****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** Charoite__R060557-1__Powder__Xray_Data_XY_Processed__4127[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: -0.031 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 7.159612.390770 2 1 0 2 7.1514 12.405047 -0.0082 -0.014277 8.9916 9.861064 0 2 0 2 9.0161 9.834208 0.0245 0.026855 9.4827 9.349749 3 1 0 2 9.4623 9.369954 -0.0204 -0.020206 11.9771 7.402439 4 1 0 2 11.9735 7.404687 -0.0036 -0.002248 14.2995 6.202354 4 2 0 2 14.2991 6.202523 -0.0004 -0.000169 16.5578 5.359552 5 2 0 2 16.5543 5.360683 -0.0035 -0.001131 18.2833 4.856575 1 4 0 2 18.2705 4.859961 -0.0128 -0.003386 22.7883 3.904325 1 5 0 2 22.7888 3.904242 0.0005 0.000083 24.6492 3.613244 6 4 0 2 24.6466 3.613614 -0.0026 -0.000370 26.6200 3.349726 5 5 0 2 26.6143 3.350436 -0.0057 -0.000710 28.2222 3.162882 -4 5 1 2 28.2023 3.165074 -0.0199 -0.002191 29.4407 3.034550 5 5 1 2 29.4453 3.034089 0.0046 0.000462 31.1224 2.874139 11 1 0 2 31.1103 2.875229 -0.0121 -0.001089 33.6199 2.665920 8 0 2 2 33.6309 2.665073 0.0110 0.000847 34.0073 2.636404 -5 4 2 2 34.0226 2.635249 0.0153 0.001155 34.8715 2.572962 -8 2 2 2 34.8809 2.572291 0.0094 0.000671 35.7347 2.512709 -4 5 2 2 35.7432 2.512134 0.0085 0.000575 45.0990 2.009976 -2 8 2 2 45.0998 2.009941 0.0008 0.000036 51.0694 1.787979 0 0 4 2 51.0618 1.788229 -0.0076 -0.000250 rmse = 0.00007205790 A =31.971(7) B =19.668(3) C =7.1529(8) Alpha =90 Beta =90 Gamma =90 Volume = 4490(1)