****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R070299 Symmetry constraint is: HEXAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.034 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 24.6757 3.609809 0 0 3 2 24.6802 3.609160 0.0045 0.000648 26.8709 3.319307 1 0 1 2 26.8766 3.318621 0.0057 0.000686 30.5031 2.931381 0 1 2 2 30.5052 2.931184 0.0021 0.000197 42.2636 2.138259 1 0 4 2 42.2670 2.138097 0.0034 0.000162 45.0421 2.012500 1 1 0 2 45.0330 2.012886 -0.0091 -0.000386 50.5699 1.804563 0 0 6 2 50.5694 1.804580 -0.0005 -0.000017 63.4512 1.465530 0 2 4 2 63.4482 1.465592 -0.0030 -0.000062 74.0000 1.280435 1 2 2 2 74.0050 1.280360 0.0050 0.000075 81.1385 1.184791 2 1 4 2 81.1371 1.184808 -0.0014 -0.000017 rmse = 0.00005287754 A =4.0258(1) B =4.0258(1) C =10.8275(8) Alpha =90 Beta =90 Gamma =120 Volume = 151.97(1)