****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R070599 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: 0.020 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 7.302712.062095 2 0 0 2 7.2961 12.073040 -0.0066 -0.010945 14.6451 6.035333 4 0 0 2 14.6422 6.036520 -0.0029 -0.001187 26.1627 3.400728 -3 1 3 2 26.1626 3.400738 -0.0001 -0.000011 31.1417 2.867780 -3 1 4 2 31.1390 2.868024 -0.0027 -0.000244 33.9598 2.636110 7 1 1 2 33.9660 2.635641 0.0062 0.000469 42.9191 2.104552 2 2 3 2 42.9189 2.104560 -0.0002 -0.000008 46.6452 1.944818 6 2 2 2 46.6542 1.944464 0.0090 0.000353 47.3973 1.915710 2 2 4 2 47.3909 1.915952 -0.0064 -0.000243 57.2873 1.606378 -16 0 4 2 57.2851 1.606434 -0.0022 -0.000056 58.4332 1.577587 2 2 6 2 58.4261 1.577762 -0.0071 -0.000175 63.0657 1.472428 -9 3 2 2 63.0671 1.472398 0.0014 0.000030 64.2718 1.447686 -3 1 9 2 64.2761 1.447600 0.0043 0.000086 rmse = 0.00006084209 A =25.875(2) B =5.1461(4) C =13.830(1) Alpha =90 Beta =111.07(1) Gamma =90 Volume = 1718.6(2)