****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050093 Symmetry constraint is: TRICLINIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.047 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 13.2442 6.703021 1 0 0 2 13.2443 6.702979 0.0001 0.000042 18.6814 4.757679 -1 0 1 2 18.6814 4.757677 0.0000 0.000002 21.7768 4.086448 -1 2 0 2 21.7768 4.086449 0.0000 -0.000001 26.3120 3.390227 1 0 1 2 26.3120 3.390228 0.0000 -0.000001 29.1300 3.067825 -2 -2 1 2 29.1300 3.067825 0.0000 0.000000 30.6605 2.917850 -1 3 1 2 30.6605 2.917850 0.0000 0.000000 37.7898 2.381471 -3 -1 1 2 37.7898 2.381471 0.0000 0.000000 rmse = 0.00000028930 A =7.224035(8) B =11.79773(5) C =5.11759(2) Alpha =90.3456(3) Beta =109.9792(2) Gamma =81.2907(3) Volume = 404.691(1)