****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060906 Symmetry constraint is: HEXAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.028 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 28.4234 3.140556 1 0 0 2 28.4208 3.140843 -0.0026 -0.000287 33.6216 2.665527 1 0 1 2 33.6223 2.665477 0.0007 0.000051 46.1769 1.965367 1 0 2 2 46.1774 1.965347 0.0005 0.000019 50.2992 1.813439 1 1 0 2 50.3014 1.813367 0.0022 0.000073 61.8563 1.499320 2 0 1 2 61.8572 1.499301 0.0009 0.000019 62.7006 1.481136 1 0 3 2 62.6976 1.481199 -0.0030 -0.000063 70.6441 1.332729 2 0 2 2 70.6435 1.332738 -0.0006 -0.000009 75.4135 1.259808 0 0 4 2 75.4151 1.259785 0.0016 0.000023 83.6423 1.155492 2 1 1 2 83.6420 1.155496 -0.0003 -0.000004 84.3900 1.147147 2 0 3 2 84.3899 1.147149 -0.0001 -0.000001 rmse = 0.00002005203 A =3.62673(4) B =3.62673(4) C =5.03914(6) Alpha =90 Beta =90 Gamma =120 Volume = 57.401(1)