****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R100211 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: 0.070 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 68.0518 1.375325 -3 3 2 2 68.0440 1.375464 -0.0078 -0.000139 39.5142 2.274857 0 2 1 2 39.5090 2.275145 -0.0052 -0.000288 36.0154 2.486993 0 2 0 2 36.0110 2.487286 -0.0044 -0.000292 31.6955 2.814657 0 0 2 2 31.6915 2.815000 -0.0040 -0.000342 29.3814 3.030337 1 1 1 2 29.3777 3.030713 -0.0037 -0.000376 43.3929 2.080407 2 2 0 2 43.3895 2.080561 -0.0034 -0.000154 74.9176 1.265507 6 0 0 2 74.9146 1.265550 -0.0030 -0.000043 67.1038 1.392411 -6 0 2 2 67.1014 1.392456 -0.0024 -0.000045 34.0226 2.627667 -1 1 2 2 34.0205 2.627826 -0.0021 -0.000159 56.7132 1.619961 1 3 0 2 56.7112 1.620013 -0.0020 -0.000052 30.5245 2.919668 -2 0 2 2 30.5229 2.919819 -0.0016 -0.000151 21.2670 4.160882 1 1 0 2 21.2658 4.161123 -0.0012 -0.000240 59.6373 1.547418 -2 0 4 2 59.6363 1.547441 -0.0010 -0.000022 39.8616 2.255863 3 1 0 2 39.8613 2.255881 -0.0003 -0.000018 65.3834 1.424782 -3 3 1 2 65.3847 1.424758 0.0013 0.000024 36.8891 2.430182 -3 1 1 2 36.8915 2.430028 0.0024 0.000154 73.9005 1.280371 3 3 1 2 73.9031 1.280332 0.0026 0.000039 44.9582 2.011656 -4 0 2 2 44.9617 2.011506 0.0035 0.000150 57.6751 1.595243 -1 3 1 2 57.6796 1.595129 0.0045 0.000114 42.6297 2.115809 -2 2 1 2 42.6343 2.115593 0.0046 0.000215 50.2158 1.812957 -3 1 3 2 50.2231 1.812710 0.0073 0.000247 61.3087 1.509226 4 2 0 2 61.3173 1.509037 0.0086 0.000190 rmse = 0.00005270632 A =8.3597(3) B =4.9746(2) C =6.1982(3) Alpha =90 Beta =114.725(5) Gamma =90 Volume = 234.13(1)