****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050198 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.045 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 8.9375 9.936086 0 0 2 2 8.9501 9.922090 0.0126 0.013996 17.9076 4.961558 0 0 4 2 17.9095 4.961045 0.0019 0.000513 22.9467 3.879981 -1 1 3 2 22.9431 3.880587 -0.0036 -0.000606 23.8560 3.733829 0 2 3 2 23.8607 3.733096 0.0047 0.000734 25.5656 3.487446 -1 1 4 2 25.5676 3.487178 0.0020 0.000268 26.9796 3.307487 0 0 6 2 26.9806 3.307363 0.0010 0.000123 27.9259 3.197340 1 1 4 2 27.9252 3.197416 -0.0007 -0.000075 29.9788 2.982571 0 2 5 2 29.9752 2.982920 -0.0036 -0.000348 31.3401 2.855867 1 1 5 2 31.3410 2.855786 0.0009 0.000081 32.1822 2.782929 -1 1 6 2 32.1831 2.782857 0.0009 0.000072 45.7281 1.984320 0 0 10 2 45.7257 1.984418 -0.0024 -0.000098 69.7962 1.347125 -1 3 13 2 69.7961 1.347126 -0.0001 -0.000001 76.8321 1.240270 0 0 16 2 76.8327 1.240261 0.0006 0.000008 rmse = 0.00002061023 A = 5.2132(7) B = 9.044(1) C = 19.9446(3) Alpha = 90. Beta = 95.752(5) Gamma = 90. Volume = 935.6(1)