****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050321 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.024 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 9.8552 8.989318 0 2 0 2 9.8680 8.977671 0.0128 0.011647 10.5202 8.421236 1 1 0 2 10.5281 8.414936 0.0079 0.006300 17.5075 5.068260 1 3 0 2 17.5090 5.067830 0.0015 0.000430 18.1176 4.898715 -1 1 1 2 18.1144 4.899582 -0.0032 -0.000868 19.7814 4.489781 0 4 0 2 19.7856 4.488835 0.0042 0.000946 21.1101 4.209772 2 2 0 2 21.1218 4.207468 0.0117 0.002304 22.3858 3.972412 1 1 1 2 22.3766 3.974033 -0.0092 -0.001621 22.9416 3.877315 -1 3 1 2 22.9334 3.878687 -0.0082 -0.001372 26.4612 3.368568 1 3 1 2 26.4622 3.368440 0.0010 0.000128 27.3026 3.266546 2 4 0 2 27.3014 3.266687 -0.0012 -0.000141 28.5466 3.126842 3 1 0 2 28.5473 3.126767 0.0007 0.000075 29.3753 3.040417 -3 1 1 2 29.3724 3.040713 -0.0029 -0.000295 31.9036 2.804821 3 3 0 2 31.9018 2.804979 -0.0018 -0.000157 32.6540 2.742011 -3 3 1 2 32.6498 2.742352 -0.0042 -0.000341 33.2526 2.693970 1 5 1 2 33.2493 2.694230 -0.0033 -0.000259 34.7430 2.581661 0 6 1 2 34.7421 2.581728 -0.0009 -0.000067 37.8119 2.378748 3 5 0 2 37.8119 2.378746 0.0000 0.000002 38.4540 2.340468 -3 5 1 2 38.4587 2.340191 0.0047 0.000277 45.4395 1.995386 3 7 0 2 45.4407 1.995335 0.0012 0.000051 46.4998 1.952302 1 9 0 2 46.4905 1.952673 -0.0093 -0.000371 48.0048 1.894520 5 1 0 2 48.0044 1.894535 -0.0004 -0.000015 50.2296 1.815656 5 3 0 2 50.2368 1.815414 0.0072 0.000242 50.8279 1.795669 0 10 0 2 50.8320 1.795534 0.0041 0.000134 54.8872 1.672017 0 2 3 2 54.8872 1.672017 0.0000 0.000000 55.8850 1.644492 4 6 1 2 55.8774 1.644699 -0.0076 -0.000207 56.2971 1.633423 4 8 0 2 56.3001 1.633343 0.0030 0.000079 57.2320 1.608931 1 11 0 2 57.2350 1.608855 0.0030 0.000076 58.0715 1.587644 6 0 0 2 58.0716 1.587641 0.0001 0.000002 59.6345 1.549694 4 0 2 2 59.6378 1.549615 0.0033 0.000079 59.9324 1.542698 -6 0 2 2 59.9350 1.542638 0.0026 0.000060 64.6635 1.440736 -6 6 1 2 64.6643 1.440720 0.0008 0.000017 71.8710 1.312894 -7 5 1 2 71.8662 1.312969 -0.0048 -0.000076 rmse = 0.00004348663 A = 9.8745(2) B = 17.9553(6) C = 5.2922(3) Alpha = 90. Beta = 105.270(4) Gamma = 90. Volume = 905.18(6)