****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060550 Symmetry constraint is: HEXAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.038 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 18.1966 4.881287 0 0 2 2 18.2030 4.879583 0.0064 0.001704 25.0536 3.556664 1 1 0 2 25.0555 3.556403 0.0019 0.000261 31.1271 2.874300 1 1 2 2 31.1298 2.874056 0.0027 0.000244 34.4446 2.604372 2 0 2 2 34.4427 2.604511 -0.0019 -0.000138 36.8446 2.439875 0 0 4 2 36.8459 2.439792 0.0013 0.000083 40.3218 2.236927 2 0 3 2 40.3290 2.236542 0.0072 0.000385 44.1059 2.053221 3 0 0 2 44.1043 2.053290 -0.0016 -0.000069 45.0625 2.011795 1 1 4 2 45.0607 2.011872 -0.0018 -0.000077 48.0722 1.892533 3 0 2 2 48.0714 1.892561 -0.0008 -0.000029 51.3813 1.778059 2 2 0 2 51.3769 1.778202 -0.0044 -0.000143 54.9497 1.670651 2 2 2 2 54.9471 1.670723 -0.0026 -0.000072 56.5693 1.626570 0 0 6 2 56.5709 1.626528 0.0016 0.000042 58.7622 1.570948 3 0 4 2 58.7606 1.570988 -0.0016 -0.000040 62.8023 1.479190 1 1 6 2 62.8033 1.479169 0.0010 0.000022 64.8624 1.437070 2 2 4 2 64.8645 1.437028 0.0021 0.000042 69.9622 1.344211 4 1 0 2 69.9632 1.344194 0.0010 0.000017 72.9738 1.295954 4 1 2 2 72.9759 1.295922 0.0021 0.000032 74.3844 1.274819 3 0 6 2 74.3742 1.274968 -0.0102 -0.000149 79.8864 1.200236 2 2 6 2 79.8913 1.200174 0.0049 0.000061 81.0880 1.185447 3 3 0 2 81.0863 1.185468 -0.0017 -0.000021 81.7617 1.177370 4 1 4 2 81.7648 1.177333 0.0031 0.000037 rmse = 0.00004699961 A = 7.1128(1) B = 7.1128(1) C = 9.7591(3) Alpha = 90. Beta = 90. Gamma = 120. Volume = 427.58(2)