****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060291 Symmetry constraint is: MONOCLINIC3 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.046 Number of iterations = 3 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 17.6403 5.036699 0 -2 1 2 17.6416 5.036335 0.0013 0.000364 22.9948 3.872177 1 0 2 2 22.9961 3.871952 0.0013 0.000224 25.5595 3.488443 1 1 2 2 25.5608 3.488270 0.0013 0.000173 26.5897 3.355341 0 0 4 2 26.5920 3.355050 0.0023 0.000291 27.6492 3.228909 1 -1 3 2 27.6499 3.228830 0.0007 0.000079 32.3570 2.768382 1 -3 1 2 32.3550 2.768549 -0.0020 -0.000167 32.7167 2.738719 1 3 0 2 32.7173 2.738670 0.0006 0.000049 34.4386 2.605439 1 3 1 2 34.4365 2.605590 -0.0021 -0.000151 35.2882 2.544549 1 1 4 2 35.2852 2.544756 -0.0030 -0.000207 35.7113 2.515327 1 -3 3 2 35.7112 2.515333 -0.0001 -0.000006 37.3461 2.408752 1 3 2 2 37.3478 2.408646 0.0017 0.000106 38.1031 2.362561 1 -1 5 2 38.1022 2.362615 -0.0009 -0.000053 39.0502 2.307346 2 1 0 2 39.0509 2.307306 0.0007 0.000039 41.9660 2.153347 2 1 2 2 41.9659 2.153352 -0.0001 -0.000005 48.4074 1.880509 1 -5 1 2 48.4078 1.880494 0.0004 0.000015 62.2516 1.491138 0 0 9 2 62.2518 1.491133 0.0002 0.000005 rmse = 0.00001284694 A = 4.7408(1) B = 10.2509(2) C = 13.6676(2) Alpha = 100.920(3) Beta = 90. Gamma = 90. Volume = 652.19(1)