****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050104 Symmetry constraint is: TRICLINIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.044 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 13.7617 6.450161 -1 1 0 2 13.7724 6.445151 0.0107 0.005009 18.9818 4.682306 0 -2 1 2 18.9917 4.679870 0.0099 0.002436 22.0123 4.042746 -2 0 1 2 22.0090 4.043350 -0.0033 -0.000604 22.8901 3.889358 1 -1 1 2 22.8871 3.889866 -0.0030 -0.000508 24.5455 3.630196 -1 -3 1 2 24.5409 3.630866 -0.0046 -0.000669 25.6458 3.476617 -1 -1 2 2 25.6470 3.476452 0.0012 0.000165 26.4861 3.368008 -1 1 2 2 26.4872 3.367872 0.0011 0.000136 28.0676 3.181422 0 0 2 2 28.0601 3.182258 -0.0075 -0.000835 28.4179 3.142936 2 2 0 2 28.4199 3.142723 0.0020 0.000213 29.6577 3.014113 1 -3 1 2 29.6649 3.013394 0.0072 0.000719 30.3675 2.945157 0 -4 1 2 30.3607 2.945799 -0.0068 -0.000643 30.5142 2.931310 0 -2 2 2 30.5157 2.931168 0.0015 0.000142 31.4948 2.842114 1 3 1 2 31.4992 2.841731 0.0044 0.000383 33.8109 2.652277 -1 3 2 2 33.8152 2.651951 0.0043 0.000326 47.2989 1.921931 -4 2 2 2 47.2945 1.922099 -0.0044 -0.000168 48.3963 1.880843 2 2 2 2 48.3920 1.881000 -0.0043 -0.000157 50.7885 1.797645 1 1 3 2 50.7904 1.797583 0.0019 0.000062 51.4923 1.774695 -2 0 4 2 51.4925 1.774688 0.0002 0.000007 69.0668 1.359558 -6 0 2 2 69.0684 1.359530 0.0016 0.000028 rmse = 0.00004041559 A = 8.1749(3) B = 12.859(2) C = 7.1125(4) Alpha = 93.52(1) Beta = 116.245(6) Gamma = 89.93(1) Volume = 669.04(9)