****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R070381 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: 0.002 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 5.573515.836674 0 1 1 2 5.5743 15.834490 0.0008 0.002184 9.2091 9.592742 0 1 2 2 9.2079 9.593966 -0.0012 -0.001224 11.1659 7.915992 0 2 2 2 11.1641 7.917245 -0.0018 -0.001253 13.8268 6.398258 0 3 2 2 13.8290 6.397256 0.0022 0.001003 14.6528 6.039442 0 2 3 2 14.6521 6.039748 -0.0007 -0.000307 15.1828 5.829821 0 4 1 2 15.1854 5.828815 0.0026 0.001006 16.7819 5.277819 0 3 3 2 16.7808 5.278163 -0.0011 -0.000345 17.9120 4.947340 -1 1 3 2 17.9112 4.947559 -0.0008 -0.000218 18.2266 4.862661 1 3 0 2 18.2258 4.862871 -0.0008 -0.000211 18.4782 4.797022 0 2 4 2 18.4784 4.796983 0.0002 0.000039 19.0053 4.665168 -1 2 3 2 19.0040 4.665494 -0.0013 -0.000326 19.3079 4.592740 1 3 1 2 19.3083 4.592637 0.0004 0.000102 19.5568 4.534853 1 2 2 2 19.5587 4.534420 0.0019 0.000433 20.3019 4.370089 -1 0 4 2 20.3032 4.369802 0.0013 0.000286 20.6490 4.297415 1 4 0 2 20.6516 4.296872 0.0026 0.000543 22.2817 3.986106 1 2 3 2 22.2800 3.986413 -0.0017 -0.000307 22.4885 3.949920 0 2 5 2 22.4868 3.950212 -0.0017 -0.000292 23.5567 3.773186 0 6 2 2 23.5560 3.773289 -0.0007 -0.000103 24.2796 3.662466 1 5 1 2 24.2798 3.662440 0.0002 0.000027 24.6331 3.610707 1 1 4 2 24.6346 3.610493 0.0015 0.000215 25.4339 3.498819 0 6 3 2 25.4352 3.498642 0.0013 0.000176 25.8303 3.446021 0 1 6 2 25.8300 3.446054 -0.0003 -0.000033 26.6124 3.346505 0 2 6 2 26.6131 3.346420 0.0007 0.000084 27.2045 3.275004 1 6 1 2 27.2011 3.275405 -0.0034 -0.000401 28.0981 3.172856 -1 2 6 2 28.0979 3.172879 -0.0002 -0.000023 29.2997 3.045421 -1 3 6 2 29.2987 3.045519 -0.0010 -0.000098 30.9072 2.890605 -1 4 6 2 30.9083 2.890501 0.0011 0.000104 33.3872 2.681356 -1 8 2 2 33.3877 2.681319 0.0005 0.000037 rmse = 0.00000829557 A =6.1843(3) B =24.2798(7) C =21.2341(5) Alpha =90 Beta =100.362(3) Gamma =90 Volume = 3136.4(1)