****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060306 Symmetry constraint is: HEXAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.107 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 10.8876 8.199383 0 0 2 2 10.9150 8.178644 0.0274 0.020740 27.7974 3.218847 1 0 1 2 27.7771 3.221164 -0.0203 -0.002317 29.3812 3.048206 1 0 2 2 29.3763 3.048701 -0.0049 -0.000495 31.8730 2.814555 1 0 3 2 31.8784 2.814090 0.0054 0.000465 32.9303 2.726269 0 0 6 2 32.9310 2.726215 0.0007 0.000054 38.9067 2.318989 1 0 5 2 38.9201 2.318218 0.0134 0.000770 52.7961 1.735760 1 0 8 2 52.7899 1.735950 -0.0062 -0.000190 59.4047 1.557109 1 1 6 2 59.4068 1.557058 0.0021 0.000051 rmse = 0.00009062578 A = 3.7937(7) B = 3.7937(7) C = 16.357(3) Alpha = 90. Beta = 90. Gamma = 120. Volume = 203.88(5)