****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060977XrayPowderProfile Symmetry constraint is: ORTHORHOMBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: 0.128 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 8.565210.163292 0 0 2 2 8.5463 10.185340 -0.0189 -0.022049 17.3039 5.083130 0 0 4 2 17.2710 5.092670 -0.0329 -0.009540 18.6813 4.713886 3 1 0 2 18.6794 4.714354 -0.0019 -0.000468 20.6017 4.281326 3 1 2 2 20.6166 4.278293 0.0149 0.003032 25.0374 3.535843 5 1 1 2 25.0631 3.532291 0.0257 0.003552 26.1460 3.389113 0 0 6 2 26.0987 3.395113 -0.0473 -0.006000 27.0627 3.276899 4 0 5 2 27.0422 3.279321 -0.0205 -0.002422 27.9800 3.172008 5 1 3 2 27.9855 3.171397 0.0055 0.000611 32.4985 2.742293 8 0 1 2 32.5497 2.738114 0.0512 0.004178 34.4164 2.594305 7 1 3 2 34.4117 2.594645 -0.0047 -0.000341 34.8784 2.561117 2 1 7 2 34.9245 2.557852 0.0461 0.003265 35.8268 2.495706 8 1 1 2 35.7581 2.500328 -0.0687 -0.004622 37.7258 2.374755 4 2 4 2 37.7572 2.372860 0.0314 0.001895 39.2248 2.287681 8 0 5 2 39.2399 2.286838 0.0151 0.000843 42.8424 2.103090 4 2 6 2 42.8135 2.104438 -0.0289 -0.001348 rmse = 0.00029203317 A =22.11(1) B =6.134(7) C =20.37(2) Alpha =90 Beta =90 Gamma =90 Volume = 2760(3)