****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060350 Symmetry constraint is: CUBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.042 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 20.7439 4.286984 2 2 0 2 20.7496 4.285810 0.0057 0.001174 29.4950 3.030131 4 0 0 2 29.4911 3.030525 -0.0039 -0.000394 33.0545 2.711094 4 2 0 2 33.0609 2.710584 0.0064 0.000510 34.7164 2.584865 3 3 2 2 34.7223 2.584441 0.0059 0.000425 36.3141 2.474589 4 2 2 2 36.3168 2.474413 0.0027 0.000176 37.8583 2.377015 4 3 1 2 37.8529 2.377340 -0.0054 -0.000324 40.7671 2.213698 5 2 1 2 40.7770 2.213183 0.0099 0.000515 46.1604 1.966589 6 1 1 2 46.1635 1.966464 0.0031 0.000124 47.4423 1.916351 6 2 0 2 47.4339 1.916672 -0.0084 -0.000322 54.5863 1.681031 6 4 0 2 54.5862 1.681033 -0.0001 -0.000002 56.8312 1.619792 6 4 2 2 56.8277 1.619884 -0.0035 -0.000091 61.1595 1.515039 8 0 0 2 61.1495 1.515263 -0.0100 -0.000224 69.3105 1.355324 8 4 0 2 69.3123 1.355292 0.0018 0.000032 71.2754 1.322685 8 4 2 2 71.2789 1.322630 0.0035 0.000056 86.4145 1.125527 8 6 4 2 86.4162 1.125509 0.0017 0.000018 rmse = 0.00005980785 A = 12.1221(3) B = 12.1221(3) C = 12.1221(3) Alpha = 90. Beta = 90. Gamma = 90. Volume = 1781.2(1)