****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060283 Symmetry constraint is: HEXAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.027 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 24.8414 3.585039 1 1 0 2 24.8456 3.584448 0.0042 0.000591 36.4718 2.463259 0 0 4 2 36.4767 2.462940 0.0049 0.000319 30.8500 2.898502 1 1 2 2 30.8520 2.898316 0.0020 0.000187 50.9328 1.792307 2 2 0 2 50.9353 1.792224 0.0025 0.000083 43.7306 2.069486 3 0 0 2 43.7307 2.069482 0.0001 0.000004 54.4590 1.684234 2 2 2 2 54.4598 1.684211 0.0008 0.000023 62.1543 1.492817 1 1 6 2 62.1555 1.492792 0.0012 0.000025 69.3260 1.354802 4 1 0 2 69.3265 1.354794 0.0005 0.000008 47.6550 1.907720 3 0 2 2 47.6491 1.907941 -0.0059 -0.000221 44.6340 2.029649 1 1 4 2 44.6275 2.029928 -0.0065 -0.000279 rmse = 0.00003937408 A =7.1689(2) B =7.1689(2) C =9.8518(4) Alpha =90 Beta =90 Gamma =120 Volume = 438.48(3)