****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060063 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.039 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 13.0512 6.798096 0 0 2 2 13.0593 6.793901 0.0081 0.004195 14.0309 6.324223 1 1 0 2 14.0348 6.322459 0.0039 0.001763 14.4818 6.127779 2 0 0 2 14.4876 6.125340 0.0058 0.002439 16.1902 5.483248 1 1 1 2 16.1964 5.481148 0.0062 0.002100 17.9808 4.939847 -1 1 2 2 17.9799 4.940084 -0.0009 -0.000237 20.3416 4.370451 1 1 2 2 20.3482 4.369051 0.0066 0.001400 22.7342 3.914823 -1 1 3 2 22.7264 3.916157 -0.0078 -0.001334 24.1373 3.689968 0 2 0 2 24.1323 3.690723 -0.0050 -0.000755 24.4255 3.647008 -3 1 1 2 24.4248 3.647116 -0.0007 -0.000108 25.5803 3.484673 1 1 3 2 25.5754 3.485326 -0.0049 -0.000653 26.2520 3.396882 0 0 4 2 26.2515 3.396951 -0.0005 -0.000068 27.5160 3.243421 0 2 2 2 27.5189 3.243083 0.0029 0.000338 31.4018 2.849860 1 1 4 2 31.3968 2.850307 -0.0050 -0.000447 35.9361 2.499596 0 2 4 2 35.9387 2.499420 0.0026 0.000176 39.8073 2.264741 0 0 6 2 39.8093 2.264634 0.0020 0.000107 rmse = 0.00002976858 A =12.611(3) B =7.3814(9) C =13.988(2) Alpha =90 Beta =103.74(2) Gamma =90 Volume = 1264.9(3)