****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050431 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.016 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 9.2588 9.560301 0 2 0 2 9.2673 9.551556 0.0085 0.008744 10.8240 8.179043 1 2 0 2 10.8363 8.169777 0.0123 0.009267 14.5769 6.078331 2 2 0 2 14.5714 6.080602 -0.0055 -0.002270 15.0041 5.906030 1 3 0 2 15.0080 5.904497 0.0039 0.001533 17.4916 5.070557 3 1 0 2 17.5001 5.068119 0.0085 0.002437 21.7660 4.082764 2 4 0 2 21.7546 4.084888 -0.0114 -0.002124 22.5494 3.942562 4 0 0 2 22.5505 3.942364 0.0011 0.000197 23.0282 3.861603 4 1 0 2 23.0318 3.861002 0.0036 0.000601 24.8928 3.576225 1 2 1 2 24.8894 3.576712 -0.0034 -0.000487 25.9302 3.435365 2 5 0 2 25.9082 3.438240 -0.0220 -0.002875 29.8967 2.987752 3 2 1 2 29.9052 2.986925 0.0085 0.000827 30.2474 2.953887 2 6 0 2 30.2646 2.952248 0.0172 0.001638 34.1315 2.625943 3 4 1 2 34.1253 2.626408 -0.0062 -0.000466 39.1053 2.302501 6 4 0 2 39.1037 2.302590 -0.0016 -0.000088 40.2870 2.237621 -1 7 1 2 40.2881 2.237561 0.0011 0.000060 rmse = 0.00006840448 A =15.775(3) B =19.103(5) C =4.008(2) Alpha =90 Beta =91.58(5) Gamma =90 Volume = 1207.3(6)