****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060166 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.043 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 10.8590 8.172633 2 0 0 2 10.8562 8.174741 -0.0028 -0.002108 14.4305 6.150982 0 0 1 2 14.4245 6.153518 -0.0060 -0.002536 16.6424 5.336021 -2 0 1 2 16.6389 5.337131 -0.0035 -0.001110 21.7800 4.085083 4 0 0 2 21.7677 4.087371 -0.0123 -0.002288 24.1921 3.682241 -4 0 1 2 24.1887 3.682755 -0.0034 -0.000514 28.0812 3.179705 4 0 1 2 28.0657 3.181430 -0.0155 -0.001725 29.3862 3.041196 -2 0 2 2 29.3786 3.041967 -0.0076 -0.000772 31.9911 2.798927 -1 1 1 2 31.9816 2.799737 -0.0095 -0.000809 33.5967 2.668575 -4 0 2 2 33.5968 2.668565 0.0001 0.000010 38.1644 2.358676 6 0 1 2 38.1798 2.357761 0.0154 0.000916 39.3431 2.290607 4 0 2 2 39.3400 2.290779 -0.0031 -0.000172 39.7024 2.270679 5 1 0 2 39.7168 2.269890 0.0144 0.000790 40.8449 2.209697 -5 1 1 2 40.8474 2.209569 0.0025 0.000128 47.3514 1.919850 2 0 3 2 47.3641 1.919366 0.0127 0.000485 48.9101 1.862196 -7 1 1 2 48.9078 1.862279 -0.0023 -0.000083 55.8529 1.645866 -10 0 1 2 55.8546 1.645819 0.0017 0.000046 58.5285 1.576783 0 2 0 2 58.5301 1.576743 0.0016 0.000040 60.9916 1.518827 7 1 2 2 60.9823 1.519037 -0.0093 -0.000210 70.0066 1.343546 -5 1 4 2 70.0050 1.343572 -0.0016 -0.000026 rmse = 0.00008159116 A =16.556(1) B =3.1535(3) C =6.2314(5) Alpha =90 Beta =99.069(8) Gamma =90 Volume = 321.28(4)