****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R040129 Symmetry constraint is: TRICLINIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.026 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 15.0015 5.910969 -1 -1 1 2 14.9976 5.912486 -0.0039 -0.001517 15.8848 5.583672 -1 1 1 2 15.8804 5.585207 -0.0044 -0.001535 22.0772 4.027672 -2 0 1 2 22.0734 4.028355 -0.0038 -0.000683 23.0975 3.851810 1 -1 1 2 23.0978 3.851765 0.0003 0.000045 23.5581 3.777450 1 1 1 2 23.5619 3.776848 0.0038 0.000602 25.4182 3.504791 -1 -1 2 2 25.4120 3.505627 -0.0062 -0.000836 26.4354 3.372060 -1 1 2 2 26.4281 3.372971 -0.0073 -0.000911 31.2438 2.862763 1 3 1 2 31.2448 2.862674 0.0010 0.000089 33.9666 2.639073 -1 3 2 2 33.9745 2.638474 0.0079 0.000599 35.0302 2.561282 -2 -4 1 2 35.0281 2.561433 -0.0021 -0.000150 36.7985 2.442073 -2 4 1 2 36.8030 2.441782 0.0045 0.000291 36.9903 2.429841 -1 -5 1 2 36.9903 2.429840 0.0000 0.000001 38.8208 2.319299 -3 -3 1 2 38.8218 2.319240 0.0010 0.000059 39.5586 2.277697 -1 1 3 2 39.5576 2.277755 -0.0010 -0.000058 42.5366 2.124773 0 6 0 2 42.5368 2.124763 0.0002 0.000010 43.6113 2.074840 2 -4 1 2 43.6085 2.074966 -0.0028 -0.000126 44.5131 2.034852 2 4 1 2 44.5183 2.034625 0.0052 0.000227 47.1749 1.925991 2 -2 2 2 47.1777 1.925883 0.0028 0.000109 49.2385 1.849949 -4 0 3 2 49.2359 1.850040 -0.0026 -0.000091 50.6152 1.802787 1 1 3 2 50.6107 1.802938 -0.0045 -0.000151 51.1541 1.785043 -2 0 4 2 51.1618 1.784791 0.0077 0.000252 54.3849 1.686334 -2 2 4 2 54.3796 1.686486 -0.0053 -0.000152 63.4999 1.464357 2 8 0 2 63.4983 1.464390 -0.0016 -0.000033 68.8492 1.363007 -4 -2 5 2 68.8502 1.362990 0.0010 0.000017 rmse = 0.00004233611 A = 8.1393(6) B = 12.7844(7) C = 7.1592(2) Alpha = 94.262(6) Beta = 116.612(3) Gamma = 87.647(6) Volume = 664.17(5)