****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050051 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.013 Number of iterations = 1 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 9.6261 9.192580 0 0 2 2 9.6261 9.192558 0.0000 0.000021 19.3079 4.596298 0 0 4 2 19.3080 4.596279 0.0001 0.000019 26.2598 3.392546 1 1 3 2 26.2598 3.392546 0.0000 0.000000 29.1300 3.064327 0 0 6 2 29.1314 3.064186 0.0014 0.000141 39.1790 2.298153 0 0 8 2 39.1792 2.298140 0.0002 0.000013 49.5531 1.838470 0 0 10 2 49.5519 1.838512 -0.0012 -0.000042 60.3787 1.532096 3 1 3 2 60.3787 1.532096 0.0000 0.000000 67.6831 1.383393 1 5 7 2 67.6831 1.383393 0.0000 0.000000 71.8387 1.313227 0 0 14 2 71.8390 1.313223 0.0003 0.000005 rmse = 0.00000773113 A =4.9815(4) B =8.8219(4) C =18.4808(4) Alpha =90 Beta =95.83(1) Gamma =90 Volume = 807.95(9)