****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R070003 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.014 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 9.7738 9.054708 0 2 0 2 9.7773 9.051443 0.0035 0.003265 10.4512 8.468522 1 1 0 2 10.4577 8.463301 0.0065 0.005220 19.6128 4.525702 0 4 0 2 19.6127 4.525722 -0.0001 -0.000019 20.9885 4.231872 2 2 0 2 20.9896 4.231651 0.0011 0.000222 26.2571 3.393012 1 3 1 2 26.2572 3.392999 0.0001 0.000013 27.1089 3.288247 2 4 0 2 27.1054 3.288660 -0.0035 -0.000413 28.3909 3.142540 3 1 0 2 28.3878 3.142873 -0.0031 -0.000334 30.2806 2.950502 2 2 1 2 30.2806 2.950504 0.0000 -0.000002 31.7044 2.821114 3 3 0 2 31.7046 2.821100 0.0002 0.000013 32.5173 2.752391 -3 3 1 2 32.5167 2.752444 -0.0006 -0.000053 32.9789 2.714897 1 5 1 2 32.9805 2.714771 0.0016 0.000126 34.4686 2.600848 0 6 1 2 34.4654 2.601083 -0.0032 -0.000235 35.1275 2.553538 -2 0 2 2 35.1217 2.553949 -0.0058 -0.000411 37.5551 2.393803 3 5 0 2 37.5509 2.394064 -0.0042 -0.000261 38.2567 2.351485 -3 5 1 2 38.2535 2.351674 -0.0032 -0.000189 38.4472 2.340267 -4 2 1 2 38.4455 2.340364 -0.0017 -0.000098 39.2268 2.295516 -3 1 2 2 39.2338 2.295124 0.0070 0.000392 41.6169 2.168995 2 6 1 2 41.6123 2.169222 -0.0046 -0.000227 44.1206 2.051506 2 0 2 2 44.1200 2.051531 -0.0006 -0.000026 44.7454 2.024291 3 5 1 2 44.7453 2.024297 -0.0001 -0.000006 46.0769 1.968827 1 9 0 2 46.0860 1.968458 0.0091 0.000370 47.7360 1.904179 5 1 0 2 47.7360 1.904180 0.0000 0.000000 49.9391 1.825190 5 3 0 2 49.9412 1.825118 0.0021 0.000072 55.4440 1.656248 4 6 1 2 55.4408 1.656337 -0.0032 -0.000089 56.7192 1.621991 1 11 0 2 56.7216 1.621929 0.0024 0.000062 57.7386 1.595749 6 0 0 2 57.7418 1.595668 0.0032 0.000080 59.7621 1.546448 -6 0 2 2 59.7611 1.546471 -0.0010 -0.000023 60.8340 1.521734 -2 6 3 2 60.8358 1.521694 0.0018 0.000040 64.3237 1.447322 -6 6 1 2 64.3202 1.447392 -0.0035 -0.000070 68.7855 1.363900 7 1 0 2 68.7896 1.363829 0.0041 0.000071 80.1399 1.196775 8 0 0 2 80.1418 1.196751 0.0019 0.000024 85.8699 1.130970 7 9 0 2 85.8656 1.131015 -0.0043 -0.000045 rmse = 0.00003686135 A =9.9119(2) B =18.1029(6) C =5.3142(2) Alpha =90 Beta =105.004(3) Gamma =90 Volume = 921.04(4)