****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R090015XrayPowderProfile Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.021 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 9.7816 9.054442 0 2 0 2 9.7951 9.042006 0.0135 0.012436 10.4636 8.464568 1 1 0 2 10.4711 8.458481 0.0075 0.006088 18.5455 4.785798 2 0 0 2 18.5490 4.784912 0.0035 0.000886 19.6368 4.521935 0 4 0 2 19.6409 4.521003 0.0041 0.000932 27.1428 3.285108 2 4 0 2 27.1339 3.286170 -0.0089 -0.001063 28.4170 3.140525 3 1 0 2 28.4085 3.141442 -0.0085 -0.000917 30.2938 2.949960 2 2 1 2 30.3021 2.949171 0.0083 0.000789 31.7273 2.819780 3 3 0 2 31.7306 2.819494 0.0033 0.000286 32.4846 2.755709 -3 3 1 2 32.4920 2.755094 0.0074 0.000615 32.9992 2.713874 1 5 1 2 33.0032 2.713556 0.0040 0.000318 34.5009 2.599035 0 6 1 2 34.4843 2.600250 -0.0166 -0.001216 35.0457 2.559845 -2 0 2 2 35.0285 2.561063 -0.0172 -0.001218 37.5812 2.392661 3 5 0 2 37.5857 2.392383 0.0045 0.000278 44.4555 2.037147 -4 0 2 2 44.4587 2.037007 0.0032 0.000140 44.7843 2.022944 3 5 1 2 44.7888 2.022752 0.0045 0.000192 47.7696 1.903200 5 1 0 2 47.7660 1.903334 -0.0036 -0.000135 48.1376 1.889500 -4 6 1 2 48.1394 1.889434 0.0018 0.000066 49.9695 1.824407 5 3 0 2 49.9750 1.824219 0.0055 0.000188 55.5059 1.654753 4 6 1 2 55.4976 1.654982 -0.0083 -0.000229 55.9353 1.643059 4 8 0 2 55.9343 1.643085 -0.0010 -0.000027 56.7881 1.620383 1 11 0 2 56.7926 1.620266 0.0045 0.000117 57.9946 1.589499 -1 5 3 2 57.9999 1.589367 0.0053 0.000131 64.3200 1.447547 -6 6 1 2 64.3212 1.447523 0.0012 0.000024 79.4470 1.205559 -5 11 2 2 79.4447 1.205589 -0.0023 -0.000030 rmse = 0.00006636677 A =9.9145(6) B =18.084(1) C =5.3273(5) Alpha =90 Beta =105.152(7) Gamma =90 Volume = 921.95(9)