****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060377 Symmetry constraint is: TETRAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.024 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 8.062010.990883 1 1 0 2 8.0621 10.990704 0.0001 0.000180 15.0312 5.898700 0 0 2 2 15.0275 5.900133 -0.0037 -0.001432 18.8816 4.702047 2 0 2 2 18.8928 4.699293 0.0112 0.002754 22.1145 4.020663 2 2 2 2 22.1110 4.021293 -0.0035 -0.000630 25.6473 3.473752 4 2 0 2 25.6337 3.475566 -0.0136 -0.001813 27.4830 3.245546 4 0 2 2 27.4858 3.245220 0.0028 0.000326 30.2963 2.950024 0 0 4 2 30.2959 2.950066 -0.0004 -0.000042 31.3964 2.849041 1 1 4 2 31.3944 2.849213 -0.0020 -0.000173 36.5545 2.457718 2 6 0 2 36.5564 2.457596 0.0019 0.000122 42.4768 2.127550 3 1 5 2 42.4776 2.127514 0.0008 0.000036 43.3938 2.084666 2 6 3 2 43.4034 2.084226 0.0096 0.000440 51.8560 1.762456 1 7 4 2 51.8503 1.762636 -0.0057 -0.000180 72.7223 1.299611 4 4 8 2 72.7224 1.299608 0.0001 0.000002 rmse = 0.00004820384 A = 15.543(1) B = 15.543(1) C = 11.8002(6) Alpha = 90. Beta = 90. Gamma = 90. Volume = 2850.8(4)