****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050604 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.013 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 13.9826 6.334285 0 2 0 2 13.9890 6.331412 0.0064 0.002873 16.0856 5.509899 1 0 0 2 16.0852 5.510023 -0.0004 -0.000124 17.5485 5.053389 1 1 0 2 17.5519 5.052428 0.0034 0.000961 20.5930 4.312171 -1 1 1 2 20.5868 4.313449 -0.0062 -0.001279 21.3682 4.157356 1 2 0 2 21.3729 4.156448 0.0047 0.000908 23.9437 3.715436 -1 2 1 2 23.9463 3.715035 0.0026 0.000401 26.5956 3.350490 1 3 0 2 26.5934 3.350767 -0.0022 -0.000277 27.1276 3.285947 0 3 1 2 27.1313 3.285507 0.0037 0.000440 27.8646 3.200647 1 1 1 2 27.8656 3.200530 0.0010 0.000117 28.1751 3.166060 0 4 0 2 28.1783 3.165706 0.0032 0.000354 28.7258 3.106576 -1 3 1 2 28.7286 3.106274 0.0028 0.000301 30.4756 2.931998 1 2 1 2 30.4767 2.931892 0.0011 0.000107 32.3472 2.766429 -2 1 1 2 32.3415 2.766901 -0.0057 -0.000471 32.9066 2.720649 -1 0 2 2 32.9072 2.720602 0.0006 0.000047 33.6862 2.659421 -1 1 2 2 33.6799 2.659903 -0.0063 -0.000482 38.2100 2.354215 -2 3 1 2 38.2191 2.353673 0.0091 0.000543 40.6727 2.217125 -1 5 1 2 40.6716 2.217181 -0.0011 -0.000056 41.8632 2.156766 -2 2 2 2 41.8640 2.156725 0.0008 0.000041 47.0478 1.930400 2 3 1 2 47.0399 1.930705 -0.0079 -0.000305 51.3246 1.779092 1 6 1 2 51.3212 1.779201 -0.0034 -0.000108 63.4063 1.466026 2 4 2 2 63.4102 1.465946 0.0039 0.000080 rmse = 0.00004022074 A = 5.8082(6) B = 12.6628(9) C = 5.5167(5) Alpha = 90. Beta = 108.440(5) Gamma = 90. Volume = 384.91(3)