****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R040113 Symmetry constraint is: TETRAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.062 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 10.3783 8.567995 1 1 0 2 10.3858 8.561823 0.0075 0.006172 13.8301 6.426642 1 0 1 2 13.8355 6.424131 0.0054 0.002511 14.6754 6.056735 2 0 0 2 14.6817 6.054123 0.0063 0.002612 20.2020 4.405426 1 2 1 2 20.1997 4.405913 -0.0023 -0.000487 20.7908 4.281598 2 2 0 2 20.7942 4.280911 0.0034 0.000687 23.2715 3.829269 3 1 0 2 23.2734 3.828964 0.0019 0.000305 25.0376 3.562343 3 0 1 2 25.0372 3.562405 -0.0004 -0.000062 25.7494 3.465219 1 1 2 2 25.7498 3.465163 0.0004 0.000057 29.1218 3.070289 2 3 1 2 29.1217 3.070303 -0.0001 -0.000014 29.5499 3.026681 4 0 0 2 29.5461 3.027061 -0.0038 -0.000380 31.3801 2.853850 3 3 0 2 31.3791 2.853941 -0.0010 -0.000091 31.5640 2.837608 2 2 2 2 31.5659 2.837438 0.0019 0.000170 32.7385 2.738246 1 4 1 2 32.7379 2.738294 -0.0006 -0.000048 33.2981 2.693409 3 1 2 2 33.2984 2.693384 0.0003 0.000026 39.0755 2.306817 4 3 1 2 39.0767 2.306751 0.0012 0.000066 40.9936 2.203035 4 2 2 2 40.9951 2.202957 0.0015 0.000078 41.9396 2.155430 5 2 1 2 41.9365 2.155581 -0.0031 -0.000151 42.2335 2.141085 3 0 3 2 42.2275 2.141377 -0.0060 -0.000292 43.6194 2.076118 3 5 0 2 43.6099 2.076547 -0.0095 -0.000429 47.2298 1.925275 6 1 1 2 47.2296 1.925282 -0.0002 -0.000006 48.0415 1.894582 0 0 4 2 48.0385 1.894692 -0.0030 -0.000110 50.1015 1.821306 3 5 2 2 50.1091 1.821047 0.0076 0.000259 52.1099 1.755650 3 6 1 2 52.1026 1.755879 -0.0073 -0.000229 53.5293 1.712341 7 1 0 2 53.5285 1.712365 -0.0008 -0.000024 56.6683 1.624606 2 7 1 2 56.6710 1.624536 0.0027 0.000070 61.2252 1.514029 5 4 3 2 61.2329 1.513856 0.0077 0.000173 65.8152 1.419012 3 0 5 2 65.8165 1.418987 0.0013 0.000025 67.8304 1.381636 2 3 5 2 67.8354 1.381547 0.0050 0.000089 69.8310 1.346830 6 2 4 2 69.8392 1.346692 0.0082 0.000138 73.7370 1.284776 4 3 5 2 73.7336 1.284826 -0.0034 -0.000051 79.4667 1.205831 6 1 5 2 79.4584 1.205936 -0.0083 -0.000105 rmse = 0.00005184128 A = 12.1082(4) B = 12.1082(4) C = 7.5787(2) Alpha = 90. Beta = 90. Gamma = 90. Volume = 1111.12(6)