****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050632 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.055 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 15.5583 5.710813 0 1 0 2 15.5651 5.708341 0.0068 0.002472 18.7744 4.736295 1 0 0 2 18.7744 4.736288 0.0000 0.000007 23.7855 3.746278 0 1 1 2 23.7836 3.746568 -0.0019 -0.000290 24.4543 3.645085 1 1 0 2 24.4549 3.644998 0.0006 0.000087 30.4546 2.937902 1 1 1 2 30.4475 2.938571 -0.0071 -0.000669 31.3682 2.854237 0 2 0 2 31.3690 2.854171 0.0008 0.000067 36.7850 2.444786 1 2 0 2 36.7878 2.444604 0.0028 0.000182 38.0270 2.367628 2 0 0 2 38.0184 2.368144 -0.0086 -0.000516 44.1498 2.052030 -1 1 2 2 44.1522 2.051926 0.0024 0.000104 45.3230 2.001537 -2 1 1 2 45.3200 2.001665 -0.0030 -0.000128 47.8133 1.902819 0 3 0 2 47.8143 1.902780 0.0010 0.000039 48.6083 1.873505 0 2 2 2 48.6144 1.873284 0.0061 0.000221 50.0554 1.822620 2 2 0 2 50.0589 1.822499 0.0035 0.000121 51.7860 1.765640 1 3 0 2 51.7865 1.765623 0.0005 0.000017 63.9919 1.454860 -3 1 1 2 63.9948 1.454800 0.0029 0.000060 64.7947 1.438745 -1 3 2 2 64.7889 1.438860 -0.0058 -0.000115 68.3886 1.371570 0 4 1 2 68.3885 1.371571 -0.0001 -0.000001 rmse = 0.00004438652 A = 4.7362(3) B = 5.7083(2) C = 4.9658(5) Alpha = 90. Beta = 89.99(1) Gamma = 90. Volume = 134.25(2)