****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R100217 Symmetry constraint is: ORTHORHOMBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: 0.035 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 87.9841 1.108668 0 10 2 2 87.9773 1.108736 -0.0068 -0.000068 69.4951 1.350860 2 0 2 2 69.4884 1.350974 -0.0067 -0.000114 64.4977 1.442856 0 6 2 2 64.4923 1.442964 -0.0054 -0.000108 45.7537 1.979974 2 0 0 2 45.7513 1.980074 -0.0024 -0.000100 38.9267 2.309725 0 6 0 2 38.9243 2.309863 -0.0024 -0.000138 49.2375 1.847822 0 0 2 2 49.2353 1.847900 -0.0022 -0.000077 55.1703 1.662454 1 1 2 2 55.1697 1.662472 -0.0006 -0.000018 25.6552 3.464755 0 4 0 2 25.6549 3.464794 -0.0003 -0.000039 35.4494 2.527686 0 4 1 2 35.4492 2.527702 -0.0002 -0.000016 23.3065 3.807798 1 1 0 2 23.3068 3.807749 0.0003 0.000049 27.2898 3.261090 0 2 1 2 27.2906 3.260996 0.0008 0.000094 67.4941 1.385936 0 10 0 2 67.4951 1.385918 0.0010 0.000019 56.3464 1.630533 0 4 2 2 56.3477 1.630498 0.0013 0.000035 88.6167 1.102385 0 12 1 2 88.6193 1.102359 0.0026 0.000026 76.5390 1.243184 3 0 1 2 76.5427 1.243133 0.0037 0.000051 58.7805 1.568723 0 8 1 2 58.7849 1.568616 0.0044 0.000107 46.2724 1.958996 0 6 1 2 46.2782 1.958762 0.0058 0.000234 78.8074 1.213005 0 2 3 2 78.8144 1.212915 0.0070 0.000090 rmse = 0.00005625943 A =3.9601(2) B =13.8592(4) C =3.6958(1) Alpha =90 Beta =90 Gamma =90 Volume = 202.84(1)