****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050344 Symmetry constraint is: CUBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.047 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 18.3620 4.839915 2 2 0 2 18.3739 4.836796 0.0119 0.003118 24.3638 3.657244 3 2 1 2 24.3703 3.656274 0.0065 0.000969 26.0779 3.420179 4 0 0 2 26.0783 3.420131 0.0004 0.000047 29.2127 3.059311 4 2 0 2 29.2152 3.059059 0.0025 0.000253 30.6692 2.917038 3 3 2 2 30.6729 2.916698 0.0037 0.000340 33.4159 2.682940 4 3 1 2 33.4155 2.682972 -0.0004 -0.000032 35.9714 2.497732 5 2 1 2 35.9717 2.497711 0.0003 0.000021 37.1922 2.418398 4 4 0 2 37.1922 2.418398 0.0000 0.000000 40.6679 2.219130 5 3 2 2 40.6651 2.219274 -0.0028 -0.000144 41.7625 2.163396 6 2 0 2 41.7689 2.163081 0.0064 0.000315 44.9499 2.016954 6 3 1 2 44.9469 2.017083 -0.0030 -0.000129 45.9683 1.974566 4 4 4 2 45.9671 1.974614 -0.0012 -0.000048 47.9644 1.896867 6 4 0 2 47.9569 1.897148 -0.0075 -0.000281 48.9283 1.861693 6 3 3 2 48.9285 1.861684 0.0002 0.000009 52.6820 1.737420 7 3 2 2 52.6817 1.737428 -0.0003 -0.000008 53.5890 1.710108 8 0 0 2 53.5904 1.710066 0.0014 0.000042 54.4851 1.684056 7 4 1 2 54.4886 1.683956 0.0035 0.000100 56.2505 1.635272 6 5 3 2 56.2556 1.635136 0.0051 0.000137 57.9924 1.590191 8 3 1 2 57.9869 1.590329 -0.0055 -0.000138 59.6843 1.549054 7 5 2 2 59.6860 1.549014 0.0017 0.000040 60.5216 1.529595 8 4 0 2 60.5245 1.529529 0.0029 0.000066 63.0017 1.475171 7 6 1 2 62.9999 1.475209 -0.0018 -0.000038 66.2141 1.411123 7 6 3 2 66.2186 1.411038 0.0045 0.000084 67.0199 1.396089 8 4 4 2 67.0104 1.396263 -0.0095 -0.000174 68.5856 1.367964 8 6 0 2 68.5805 1.368053 -0.0051 -0.000089 69.3563 1.354624 7 7 2 2 69.3592 1.354574 0.0029 0.000050 72.4383 1.304352 10 3 1 2 72.4361 1.304387 -0.0022 -0.000035 73.9501 1.281363 8 7 1 2 73.9545 1.281299 0.0044 0.000065 75.4688 1.259288 10 3 3 2 75.4613 1.259394 -0.0075 -0.000107 78.4472 1.218736 10 5 1 2 78.4455 1.218758 -0.0017 -0.000022 81.3974 1.181825 10 5 3 2 81.3980 1.181817 0.0006 0.000008 85.0506 1.140117 8 8 4 2 85.0574 1.140044 0.0068 0.000074 87.2408 1.117025 10 5 5 2 87.2423 1.117010 0.0015 0.000015 rmse = 0.00005148193 A = 13.6805(1) B = 13.6805(1) C = 13.6805(1) Alpha = 90. Beta = 90. Gamma = 90. Volume = 2560.40(8)