****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050229 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: 0.003 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 9.6085 9.194248 0 0 2 2 9.6078 9.194887 -0.0007 -0.000638 24.9680 3.562928 0 1 4 2 24.9704 3.562598 0.0024 0.000330 30.4755 2.930487 -2 1 3 2 30.4755 2.930487 0.0000 0.000000 32.1019 2.785646 0 2 1 2 32.1017 2.785663 -0.0002 -0.000017 33.2450 2.692439 0 1 6 2 33.2429 2.692606 -0.0021 -0.000168 39.1524 2.298759 0 0 8 2 39.1531 2.298722 0.0007 0.000037 49.2528 1.848419 -4 0 2 2 49.2528 1.848420 0.0000 -0.000001 54.7577 1.674903 -2 3 1 2 54.7578 1.674901 0.0001 0.000002 rmse = 0.00001175591 A = 7.3936(1) B = 5.6363(1) C = 18.7596(9) Alpha = 90. Beta = 101.39(1) Gamma = 90. Volume = 766.36(3)