****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050208 Symmetry constraint is: TETRAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.026 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 29.3994 3.038207 1 1 2 2 29.3987 3.038283 -0.0007 -0.000076 33.8987 2.644222 2 0 0 2 33.8935 2.644617 -0.0052 -0.000395 49.0683 1.855977 2 0 4 2 49.0710 1.855881 0.0027 0.000096 57.8735 1.592663 3 1 2 2 57.8780 1.592550 0.0045 0.000113 58.5796 1.575128 1 1 6 2 58.5781 1.575165 -0.0015 -0.000037 71.2853 1.322275 4 0 0 2 71.2832 1.322309 -0.0021 -0.000033 rmse = 0.00004195457 A = 5.2892(2) B = 5.2892(2) C = 10.4202(6) Alpha = 90. Beta = 90. Gamma = 90. Volume = 291.51(2)