****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060766.9__Powder__Xray_Data_XY_Processed__9126[1] Symmetry constraint is: ORTHORHOMBIC Wavelength #1 = 0.710710 Wavelength #2 = 0.709270 Wavelength #3 = 0.713590 Refinement after correcting for machine error MACHINE ERROR: -0.031 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 6.5981 6.191632 0 0 2 2 6.5800 6.208766 -0.0181 -0.017133 10.8512 3.761392 1 1 1 2 10.8470 3.762861 -0.0042 -0.001469 13.1419 3.106369 0 0 4 2 13.1503 3.104383 0.0084 0.001986 20.7281 1.974198 2 2 0 2 20.7275 1.974257 -0.0006 -0.000059 21.7578 1.881680 2 2 2 2 21.7607 1.881430 0.0029 0.000249 23.4442 1.747838 3 1 1 2 23.4441 1.747847 -0.0001 -0.000009 28.7809 1.428450 2 2 6 2 28.7794 1.428524 -0.0015 -0.000073 56.3659 0.751267 6 4 4 2 56.3659 0.751267 0.0000 0.000000 rmse = 0.00009968384 A =5.5824(9) B =5.586(2) C =12.418(3) Alpha =90 Beta =90 Gamma =90 Volume = 387.20(8)