****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050012 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.054 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 9.7320 9.131063 0 2 0 2 9.7322 9.130904 0.0002 0.000160 13.9365 6.373664 0 2 2 2 13.9432 6.370597 0.0067 0.003067 19.4821 4.565081 0 4 0 2 19.4805 4.565452 -0.0016 -0.000371 22.2719 3.997775 0 2 4 2 22.2732 3.997536 0.0013 0.000240 31.0865 2.879407 0 6 2 2 31.0840 2.879635 -0.0025 -0.000229 32.2369 2.779058 2 6 0 2 32.2391 2.778874 0.0022 0.000184 41.8390 2.159963 0 2 8 2 41.8373 2.160046 -0.0017 -0.000083 42.5909 2.123506 0 6 6 2 42.5903 2.123532 -0.0006 -0.000026 49.9500 1.826187 0 10 0 2 49.9502 1.826181 0.0002 0.000006 52.9223 1.730304 -2 10 2 2 52.9223 1.730304 0.0000 0.000000 55.4481 1.657237 0 4 10 2 55.4490 1.657211 0.0009 0.000025 62.4894 1.486188 8 6 0 2 62.4893 1.486190 -0.0001 -0.000002 rmse = 0.00001488670 A = 13.6241(3) B = 18.2618(4) C = 17.7852(3) Alpha = 90. Beta = 90.07(3) Gamma = 90. Volume = 4424.9(1)