****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050202 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.027 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 17.6785 5.020480 -1 0 2 2 17.6850 5.018650 0.0065 0.001830 22.1406 4.016486 2 0 0 2 22.1209 4.020030 -0.0197 -0.003544 22.3041 3.987375 -2 0 2 2 22.2881 3.990202 -0.0160 -0.002827 23.6294 3.766391 1 1 1 2 23.6412 3.764540 0.0118 0.001851 26.1740 3.405330 1 0 2 2 26.1861 3.403778 0.0121 0.001552 27.8097 3.208444 2 0 1 2 27.7988 3.209676 -0.0109 -0.001232 29.1983 3.058797 0 0 3 2 29.2096 3.057635 0.0113 0.001162 30.8502 2.898527 -1 1 3 2 30.8506 2.898490 0.0004 0.000037 31.7811 2.815645 0 2 0 2 31.7923 2.814678 0.0112 0.000967 32.0965 2.788669 2 1 1 2 32.1009 2.788292 0.0044 0.000377 33.4389 2.679631 3 0 0 2 33.4339 2.680020 -0.0050 -0.000389 35.4648 2.530945 2 0 2 2 35.4549 2.531627 -0.0099 -0.000682 37.8100 2.379063 -2 2 1 2 37.8103 2.379048 0.0003 0.000015 42.9155 2.106932 -2 2 3 2 42.9037 2.107484 -0.0118 -0.000552 43.7113 2.070377 -4 1 2 2 43.7208 2.069947 0.0095 0.000430 45.9655 1.973890 3 0 2 2 45.9677 1.973801 0.0022 0.000089 57.9906 1.589749 -4 0 6 2 57.9925 1.589702 0.0019 0.000047 64.8033 1.438030 -3 2 6 2 64.8016 1.438062 -0.0017 -0.000033 rmse = 0.00007844531 A =8.904(1) B =5.629(1) C =10.159(1) Alpha =90 Beta =115.448(9) Gamma =90 Volume = 459.78(8)