****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050293 Symmetry constraint is: TRICLINIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.012 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 8.478910.434079 0 1 0 2 8.4856 10.425861 0.0067 0.008218 15.4551 5.732877 1 0 0 2 15.4566 5.732334 0.0015 0.000543 15.6165 5.673944 0 0 1 2 15.6165 5.673955 0.0000 -0.000011 16.1715 5.480304 -1 1 0 2 16.1743 5.479352 0.0028 0.000951 16.9945 5.216533 0 2 0 2 17.0063 5.212930 0.0118 0.003602 17.2315 5.145267 0 1 1 2 17.2376 5.143472 0.0061 0.001795 18.3359 4.837576 0 -1 1 2 18.3343 4.837995 -0.0016 -0.000419 18.7819 4.723624 -1 1 1 2 18.7844 4.722996 0.0025 0.000628 19.0199 4.665013 1 1 0 2 19.0212 4.664707 0.0013 0.000307 20.7476 4.280065 -1 2 0 2 20.7464 4.280312 -0.0012 -0.000246 24.0006 3.706527 0 -2 1 2 23.9999 3.706627 -0.0007 -0.000100 25.1595 3.538282 1 2 0 2 25.1603 3.538167 0.0008 0.000114 25.6157 3.476263 0 3 0 2 25.6230 3.475287 0.0073 0.000976 25.7999 3.451849 1 -1 1 2 25.7973 3.452195 -0.0026 -0.000346 26.9802 3.303395 1 1 1 2 26.9796 3.303471 -0.0006 -0.000075 27.3753 3.256588 -1 3 0 2 27.3700 3.257208 -0.0053 -0.000620 28.0367 3.181217 -1 -2 1 2 28.0333 3.181596 -0.0034 -0.000380 29.1293 3.064283 0 3 1 2 29.1259 3.064638 -0.0034 -0.000355 29.2961 3.047208 1 -2 1 2 29.2892 3.047906 -0.0069 -0.000698 31.6439 2.826189 -2 2 1 2 31.6457 2.826029 0.0018 0.000160 32.0769 2.789006 0 1 2 2 32.0724 2.789389 -0.0045 -0.000383 32.5424 2.750152 1 3 0 2 32.5408 2.750280 -0.0016 -0.000128 32.8665 2.723759 -1 2 2 2 32.8708 2.723412 0.0043 0.000348 33.6310 2.663548 -1 -1 2 2 33.6333 2.663370 0.0023 0.000178 35.4920 2.527989 -1 4 1 2 35.4907 2.528080 -0.0013 -0.000091 37.1460 2.419100 0 -2 2 2 37.1476 2.418997 0.0016 0.000102 37.3788 2.404562 1 3 1 2 37.3793 2.404528 0.0005 0.000034 38.5798 2.332403 2 2 0 2 38.5806 2.332353 0.0008 0.000049 41.1225 2.193824 -2 3 2 2 41.1191 2.193998 -0.0034 -0.000174 42.1964 2.140426 -2 4 0 2 42.2020 2.140156 0.0056 0.000270 44.7520 2.023917 2 2 1 2 44.7515 2.023939 -0.0005 -0.000021 47.7363 1.904089 1 3 2 2 47.7377 1.904036 0.0014 0.000053 50.5227 1.805391 -3 3 2 2 50.5205 1.805466 -0.0022 -0.000074 54.9964 1.668609 -2 6 1 2 54.9960 1.668619 -0.0004 -0.000010 57.9341 1.590774 -2 -4 2 2 57.9331 1.590798 -0.0010 -0.000024 78.6829 1.215219 -4 2 4 2 78.6837 1.215209 0.0008 0.000010 rmse = 0.00002594717 A =6.1146(3) B =10.7121(4) C =5.9591(2) Alpha =82.366(3) Beta =107.315(3) Gamma =102.613(2) Volume = 362.68(2)