****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R070571 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 18.3752 4.826798 -1 1 1 2 18.3772 4.826279 0.0020 0.000519 23.4143 3.797727 0 2 0 2 23.4065 3.798971 -0.0078 -0.001245 26.0608 3.417611 -1 1 2 2 26.0637 3.417240 0.0029 0.000371 26.5120 3.360441 1 1 1 2 26.5136 3.360242 0.0016 0.000200 26.8993 3.312912 0 2 1 2 26.9018 3.312612 0.0025 0.000300 29.1016 3.066935 2 0 0 2 29.1056 3.066526 0.0040 0.000409 35.5060 2.526888 0 2 2 2 35.5102 2.526598 0.0042 0.000291 38.4345 2.340773 1 3 0 2 38.4322 2.340905 -0.0023 -0.000133 41.0520 2.197329 -3 1 2 2 41.0457 2.197651 -0.0063 -0.000322 45.9381 1.974289 3 1 0 2 45.9418 1.974139 0.0037 0.000150 50.1030 1.819463 -1 1 4 2 50.1035 1.819445 0.0005 0.000018 54.5901 1.680010 2 2 2 2 54.5862 1.680121 -0.0039 -0.000111 55.4373 1.656321 0 4 2 2 55.4378 1.656306 0.0005 0.000014 56.6738 1.623076 -2 4 2 2 56.6736 1.623081 -0.0002 -0.000004 73.7918 1.283170 -4 4 2 2 73.7929 1.283153 0.0011 0.000017 rmse = 0.00003453964 A =6.9629(3) B =7.5979(3) C =7.6822(5) Alpha =90 Beta =118.258(5) Gamma =90 Volume = 357.98(2)