****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R040151 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 7.155212.438471 1 0 0 2 7.1700 12.412710 0.0148 0.025761 13.2856 6.685980 1 1 0 2 13.2913 6.683096 0.0057 0.002883 15.0026 5.921650 -1 1 1 2 15.0101 5.918695 0.0075 0.002954 17.6044 5.049189 -1 0 2 2 17.6000 5.050432 -0.0044 -0.001243 18.1859 4.888545 2 1 0 2 18.1893 4.887624 0.0034 0.000921 21.1922 4.199580 0 1 2 2 21.1925 4.199527 0.0003 0.000053 21.5082 4.138432 3 0 0 2 21.5127 4.137570 0.0045 0.000862 21.8272 4.078514 2 1 1 2 21.8332 4.077412 0.0060 0.001103 23.5872 3.777318 1 2 0 2 23.5873 3.777297 0.0001 0.000021 23.7896 3.745563 1 1 2 2 23.7897 3.745540 0.0001 0.000023 24.4048 3.652309 -3 0 2 2 24.4024 3.652664 -0.0024 -0.000355 24.6061 3.622818 -1 2 1 2 24.6146 3.621579 0.0085 0.001238 25.9069 3.443405 1 2 1 2 25.9059 3.443533 -0.0010 -0.000127 27.0209 3.303632 -2 2 1 2 27.0277 3.302820 0.0068 0.000813 28.8706 3.095642 0 2 2 2 28.8774 3.094928 0.0068 0.000714 29.5813 3.022728 -2 1 3 2 29.5753 3.023333 -0.0060 -0.000604 29.9657 2.984752 -4 0 2 2 29.9720 2.984134 0.0063 0.000617 30.2244 2.959745 -2 2 2 2 30.2285 2.959348 0.0041 0.000397 31.2794 2.862108 3 2 0 2 31.2708 2.862878 -0.0086 -0.000771 32.2775 2.775697 -3 1 3 2 32.2683 2.776469 -0.0092 -0.000772 33.4724 2.679129 3 1 2 2 33.4798 2.678556 0.0074 0.000573 34.0953 2.631516 3 2 1 2 34.0875 2.632102 -0.0078 -0.000586 37.4370 2.403599 -3 0 4 2 37.4375 2.403569 0.0005 0.000030 38.8543 2.318999 1 0 4 2 38.8464 2.319454 -0.0079 -0.000455 46.7397 1.944026 0 4 1 2 46.7382 1.944085 -0.0015 -0.000059 57.5581 1.601357 -4 1 6 2 57.5541 1.601459 -0.0040 -0.000103 65.2491 1.429802 -3 1 7 2 65.2541 1.429706 0.0050 0.000097 68.6069 1.367725 -8 3 2 2 68.6072 1.367719 0.0003 0.000005 rmse = 0.00004388829 A = 12.8147(8) B = 7.9307(6) C = 10.2217(4) Alpha = 90. Beta = 104.389(7) Gamma = 90. Volume = 1006.24(9)