****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R040123 Symmetry constraint is: HEXAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.061 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 20.0762 4.432600 2 0 0 2 20.0889 4.429810 0.0127 0.002790 21.1441 4.210427 1 1 1 2 21.1438 4.210485 -0.0003 -0.000059 23.4350 3.802680 2 0 1 2 23.4338 3.802876 -0.0012 -0.000196 26.6525 3.349410 1 2 0 2 26.6589 3.348621 0.0064 0.000789 29.3025 3.051616 1 2 1 2 29.3002 3.051854 -0.0023 -0.000238 29.8035 3.001343 1 1 2 2 29.7977 3.001917 -0.0058 -0.000574 30.2944 2.953718 3 0 0 2 30.2998 2.953207 0.0054 0.000512 44.2389 2.048384 1 3 2 2 44.2428 2.048211 0.0039 0.000173 46.3472 1.959870 3 2 1 2 46.3382 1.960228 -0.0090 -0.000359 47.0183 1.933412 1 4 0 2 47.0205 1.933328 0.0022 0.000084 47.8562 1.901454 4 0 2 2 47.8566 1.901438 0.0004 0.000016 55.2999 1.661540 3 3 1 2 55.2952 1.661672 -0.0047 -0.000132 71.1494 1.325035 5 2 2 2 71.1524 1.324986 0.0030 0.000049 rmse = 0.00004853372 A = 10.2302(4) B = 10.2302(4) C = 7.415(2) Alpha = 90. Beta = 90. Gamma = 120. Volume = 672.0(1)