****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050576 Symmetry constraint is: TRICLINIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.031 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 9.1462 9.694004 0 1 0 2 9.1494 9.690649 0.0032 0.003355 13.7478 6.450493 0 0 1 2 13.7428 6.452828 -0.0050 -0.002335 15.2496 5.817149 0 -1 1 2 15.2544 5.815318 0.0048 0.001831 18.3324 4.843620 0 2 0 2 18.3259 4.845325 -0.0065 -0.001705 18.5811 4.779238 -1 -1 1 2 18.5858 4.778046 0.0047 0.001192 19.0663 4.658496 1 0 0 2 19.0724 4.657028 0.0061 0.001469 21.6105 4.114664 -1 -2 1 2 21.6144 4.113935 0.0039 0.000729 22.7884 3.904285 1 2 0 2 22.7823 3.905315 -0.0061 -0.001030 23.2645 3.825343 -1 1 0 2 23.2624 3.825688 -0.0021 -0.000345 26.8184 3.325348 1 0 1 2 26.8184 3.325346 0.0000 0.000002 28.3219 3.151947 -1 -2 2 2 28.3190 3.152258 -0.0029 -0.000311 28.8761 3.092636 0 -3 1 2 28.8783 3.092401 0.0022 0.000235 29.8885 2.990036 -1 2 0 2 29.8866 2.990221 -0.0019 -0.000185 30.9929 2.885852 1 2 1 2 30.9937 2.885783 0.0008 0.000070 31.7327 2.820174 -1 2 1 2 31.7331 2.820141 0.0004 0.000034 32.9280 2.720382 0 3 1 2 32.9294 2.720274 0.0014 0.000109 35.1667 2.552008 -1 -4 1 2 35.1667 2.552009 0.0000 -0.000001 rmse = 0.00002278881 A = 5.1792(7) B = 10.3959(7) C = 7.0171(10) Alpha = 105.064(6) Beta = 111.334(8) Gamma = 70.771(6) Volume = 328.05(4)