****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R070013 Symmetry constraint is: CUBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.021 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 31.1089 2.874406 2 2 0 2 31.1102 2.874287 0.0013 0.000119 36.6527 2.451120 3 1 1 2 36.6515 2.451200 -0.0012 -0.000081 44.5640 2.032417 4 0 0 2 44.5637 2.032428 -0.0003 -0.000011 55.3350 1.659448 4 2 2 2 55.3342 1.659470 -0.0008 -0.000022 59.0074 1.564588 5 1 1 2 59.0084 1.564564 0.0010 0.000025 64.8396 1.437184 4 4 0 2 64.8417 1.437143 0.0021 0.000041 73.6577 1.285341 6 2 0 2 73.6524 1.285420 -0.0053 -0.000079 76.8411 1.239816 5 3 3 2 76.8445 1.239769 0.0034 0.000046 82.0786 1.173422 4 4 4 2 82.0786 1.173423 0.0000 0.000000 rmse = 0.00003390028 A =8.1297(1) B =8.1297(1) C =8.1297(1) Alpha =90 Beta =90 Gamma =90 Volume = 537.31(2)