****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060861 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.085 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 20.0969 4.433341 0 2 0 2 20.0996 4.432753 0.0027 0.000588 26.8080 3.333236 0 2 1 2 26.8088 3.333132 0.0008 0.000103 27.8419 3.211380 2 2 0 2 27.8433 3.211225 0.0014 0.000155 29.9458 2.989729 -2 2 1 2 29.9485 2.989462 0.0027 0.000267 30.5628 2.930594 3 1 0 2 30.5591 2.930946 -0.0037 -0.000352 30.9384 2.895768 -3 1 1 2 30.9353 2.896049 -0.0031 -0.000280 35.1565 2.556544 -1 3 1 2 35.1621 2.556147 0.0056 0.000397 35.5617 2.528267 0 0 2 2 35.5654 2.528012 0.0037 0.000255 36.0104 2.497711 2 2 1 2 36.0101 2.497733 -0.0003 -0.000022 39.5233 2.282944 3 1 1 2 39.5181 2.283230 -0.0052 -0.000287 41.1573 2.195813 0 2 2 2 41.1538 2.195993 -0.0035 -0.000180 42.2582 2.141004 3 3 0 2 42.2621 2.140816 0.0039 0.000188 42.5445 2.127227 -3 3 1 2 42.5471 2.127103 0.0026 0.000124 43.0457 2.103563 -4 2 1 2 43.0413 2.103770 -0.0044 -0.000206 52.5808 1.741720 1 5 0 2 52.5770 1.741838 -0.0038 -0.000117 56.8807 1.619638 -5 3 1 2 56.8756 1.619770 -0.0051 -0.000132 57.4237 1.605584 4 4 0 2 57.4226 1.605612 -0.0011 -0.000029 59.5607 1.552893 6 0 0 2 59.5652 1.552785 0.0045 0.000108 60.1133 1.539912 3 5 0 2 60.1179 1.539806 0.0046 0.000106 61.6770 1.504513 -1 3 3 2 61.6783 1.504485 0.0013 0.000028 70.7958 1.331183 -7 1 2 2 70.7962 1.331177 0.0004 0.000006 76.9260 1.239539 3 5 2 2 76.9246 1.239557 -0.0014 -0.000019 rmse = 0.00003821135 A =9.7197(3) B =8.8655(3) C =5.2747(3) Alpha =90 Beta =106.556(4) Gamma =90 Volume = 435.68(2)