****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050071 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.010 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 24.2998 3.661240 -1 -1 1 2 24.2843 3.663544 -0.0155 -0.002305 31.4820 2.840180 0 2 0 2 31.4872 2.839720 0.0052 0.000460 32.0299 2.792821 1 -1 1 2 32.0361 2.792296 0.0062 0.000525 33.5324 2.671001 0 0 2 2 33.5247 2.671596 -0.0077 -0.000595 36.7536 2.443900 -1 2 1 2 36.7630 2.443295 0.0094 0.000605 37.3217 2.407985 2 1 0 2 37.3163 2.408323 -0.0054 -0.000338 43.2773 2.089330 1 0 2 2 43.2901 2.088743 0.0128 0.000587 50.0169 1.822392 -1 1 3 2 50.0051 1.822794 -0.0118 -0.000402 58.0519 1.587775 -3 2 1 2 58.0458 1.587929 -0.0061 -0.000153 60.0951 1.538574 -3 -1 3 2 60.1037 1.538375 0.0086 0.000199 74.4880 1.272889 -4 -2 1 2 74.4874 1.272897 -0.0006 -0.000008 78.1877 1.221646 -2 4 2 2 78.1875 1.221648 -0.0002 -0.000002 rmse = 0.00009875050 A =5.7546(5) B =5.6794(6) C =5.7813(7) Alpha =90 Beta =112.45(1) Gamma =90 Volume = 174.63(3)