****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060816_Delhayelite_POWDER[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: 0.002 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 13.0347 6.785320 1 1 0 2 13.0423 6.781399 0.0076 0.003921 28.3706 3.143031 7 1 0 2 28.3731 3.142755 0.0025 0.000277 31.5248 2.835399 7 1 1 2 31.5272 2.835186 0.0024 0.000213 30.1975 2.956926 1 1 2 2 30.1984 2.956836 0.0009 0.000090 19.7653 4.487555 4 0 1 2 19.7657 4.487473 0.0004 0.000082 25.2230 3.527632 0 2 0 2 25.2224 3.527709 -0.0006 -0.000077 36.2531 2.475723 6 2 1 2 36.2515 2.475827 -0.0016 -0.000103 25.6127 3.474839 6 0 1 2 25.6072 3.475570 -0.0055 -0.000731 7.201512.261466 2 0 0 2 7.1872 12.285811 -0.0143 -0.024345 rmse = 0.00002399163 A =24.572(2) B =7.0554(8) C =6.5712(8) Alpha =90 Beta =90 Gamma =90 Volume = 1139.2(2)