****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050056 Symmetry constraint is: TETRAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.033 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 18.9006 4.699467 2 0 2 2 18.8910 4.701842 -0.0096 -0.002375 67.5816 1.385589 7 7 4 2 67.5758 1.385695 -0.0058 -0.000106 36.5944 2.455683 6 2 0 2 36.5895 2.456002 -0.0049 -0.000320 29.3309 3.045838 5 1 0 2 29.3264 3.046296 -0.0045 -0.000458 29.0743 3.072164 3 1 3 2 29.0699 3.072623 -0.0044 -0.000459 27.5003 3.244533 4 0 2 2 27.4966 3.244957 -0.0037 -0.000424 78.2316 1.221376 12 4 1 2 78.2281 1.221421 -0.0035 -0.000045 41.8263 2.159564 7 1 1 2 41.8235 2.159702 -0.0028 -0.000138 74.0196 1.280128 9 2 6 2 74.0168 1.280169 -0.0028 -0.000041 22.1173 4.021697 2 2 2 2 22.1146 4.022190 -0.0027 -0.000493 45.4343 1.995977 6 3 3 2 45.4317 1.996084 -0.0026 -0.000107 43.4200 2.083859 6 2 3 2 43.4175 2.083972 -0.0025 -0.000113 42.4484 2.129318 3 1 5 2 42.4471 2.129382 -0.0013 -0.000064 39.1878 2.298796 3 3 4 2 39.1868 2.298852 -0.0010 -0.000056 44.4116 2.039571 7 3 0 2 44.4110 2.039599 -0.0006 -0.000028 33.6481 2.663874 5 3 0 2 33.6477 2.663909 -0.0004 -0.000034 15.0177 5.907333 0 0 2 2 15.0175 5.907396 -0.0002 -0.000063 59.3773 1.556008 6 6 4 2 59.3779 1.555993 0.0006 0.000015 46.2844 1.961251 6 5 1 2 46.2852 1.961220 0.0008 0.000030 55.2118 1.663199 4 3 6 2 55.2128 1.663172 0.0010 0.000026 39.6621 2.272369 6 3 1 2 39.6631 2.272312 0.0010 0.000057 51.8565 1.762711 7 1 4 2 51.8577 1.762674 0.0012 0.000037 60.7891 1.523187 10 2 0 2 60.7908 1.523148 0.0017 0.000039 41.3960 2.181030 7 0 1 2 41.3989 2.180885 0.0029 0.000145 45.1001 2.009999 7 3 1 2 45.1031 2.009870 0.0030 0.000129 8.072610.988092 1 1 0 2 8.0759 10.983576 0.0033 0.004515 30.2622 2.954089 0 0 4 2 30.2663 2.953698 0.0041 0.000391 42.6580 2.119331 6 4 1 2 42.6624 2.119125 0.0044 0.000207 54.6670 1.678489 7 3 4 2 54.6722 1.678342 0.0052 0.000147 34.6046 2.592330 5 2 2 2 34.6098 2.591954 0.0052 0.000376 69.9866 1.343721 9 5 4 2 69.9947 1.343584 0.0081 0.000136 rmse = 0.00003876248 A = 15.5331(3) B = 15.5331(3) C = 11.8147(5) Alpha = 90. Beta = 90. Gamma = 90. Volume = 2850.6(1)