****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R040072 Symmetry constraint is: TETRAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.049 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 26.6318 3.350452 1 1 0 2 26.6351 3.350044 0.0033 0.000408 33.9189 2.644417 1 0 1 2 33.9233 2.644085 0.0044 0.000332 37.9973 2.369064 2 0 0 2 38.0010 2.368839 0.0037 0.000225 39.0290 2.308703 1 1 1 2 39.0264 2.308851 -0.0026 -0.000147 42.6910 2.118528 2 1 0 2 42.6862 2.118754 -0.0048 -0.000226 51.8200 1.764377 2 1 1 2 51.8213 1.764336 0.0013 0.000041 54.8035 1.675080 2 2 0 2 54.8056 1.675022 0.0021 0.000058 57.8792 1.593093 0 0 2 2 57.8728 1.593253 -0.0064 -0.000161 61.9269 1.498239 3 1 0 2 61.9293 1.498185 0.0024 0.000053 64.7884 1.438755 1 1 2 2 64.7851 1.438820 -0.0033 -0.000065 66.0076 1.415084 3 0 1 2 66.0128 1.414985 0.0052 0.000098 71.3162 1.322145 2 0 2 2 71.3225 1.322043 0.0063 0.000102 78.7583 1.214727 3 2 1 2 78.7552 1.214767 -0.0031 -0.000040 81.1935 1.184307 4 0 0 2 81.1842 1.184419 -0.0093 -0.000112 83.7642 1.154357 2 2 2 2 83.7581 1.154425 -0.0061 -0.000068 87.2732 1.116718 3 3 0 2 87.2767 1.116681 0.0035 0.000036 89.8215 1.091511 3 1 2 2 89.8290 1.091439 0.0075 0.000072 rmse = 0.00006906531 A = 4.7376(1) B = 4.7376(1) C = 3.1865(1) Alpha = 90. Beta = 90. Gamma = 90. Volume = 71.523(4)