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林子12金虫 (正式写手)
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[求助]
关与JADE: Cell Refinement Report
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求助各位大神，我想问一下这个Cell Refinement Report能用吗？合格吗？我主要看的数据是 Density(c)= 1.9194 (Chemical Formula =C8H2O8N12, Z=1.0) JADE: Cell Refinement Report DATE: Thursday, Apr 19, 2018 05:13p FILE: [2.raw] SCAN: 5.0/60.0061/0.05042/19.2(sec), Cu(40kV,40mA), I(max)=3409, 04/16/18 10:03 PEAK: 13-pts/Parabolic Filter, Threshold=3.0, Cutoff=0.1%, BG=3/1.0, Peak-Top=Summit NOTE: Intensity = Counts, 2T(0)=0.0(°), Wavelength to Compute d-Spacing = 1.54056A(Cu/K-alpha1) Cell Type = Tetragonal(Primitive), P422 (89) Refined Cell = 4.85982(0.0), 14.43873(0.0) <> Vol= 341.01 A^3, Density(c)= 1.9194 (Chemical Formula =C8H2O8N12, Z=1.0) 2-Theta Error Window = 0.5(°), Zero Offset = 0.0(°), Displacement = 0.0(°) ESD of Fit = 0.0(°), |Delta 2-Theta| = 0.1588(°), |Delta d| = 0.02606(A), F(17) = 2.1(50) Intensity Weighting = sqrt(I%), 2-Theta Range = 5.0/60.01(°), (x) Outlier Rejection at 2.0 sigmas 2T(cor) = 2T(cal) + Zero Offset + Displacement (cal=Calculated, obs=Observed, cor=Corrected) h k l 2T(cal) 2T(cor) 2T(obs) Delta d(cal) d(cor) d(obs) Del-d ? 0 0 1 6.116 6.116 6.206 -0.090 14.4387 14.4387 14.2304 0.2083 0 0 2 12.250 12.250 12.304 -0.054 7.2194 7.2194 7.1875 0.0318 1 0 0 18.240 18.240 --- 4.8598 4.8598 --- 0 0 3 18.419 18.419 18.419 0.000 4.8129 4.8129 4.8130 -0.0001 1 0 1 19.254 19.254 19.162 0.093 4.6059 4.6059 4.6280 -0.0221 1 0 2 22.030 22.030 21.737 0.293 4.0315 4.0315 4.0851 -0.0536 0 0 4 24.642 24.642 24.615 0.027 3.6097 3.6097 3.6136 -0.0039 1 1 0 25.906 25.906 --- 3.4364 3.4364 --- 1 0 3 26.035 26.035 26.117 -0.082 3.4197 3.4197 3.4091 0.0106 1 1 1 26.643 26.643 --- 3.3430 3.3430 --- 1 1 2 28.748 28.748 28.755 -0.007 3.1028 3.1028 3.1021 0.0007 1 0 4 30.831 30.831 --- 2.8978 2.8978 --- 0 0 5 30.941 30.941 30.905 0.036 2.8877 2.8877 2.8910 -0.0033 1 1 3 31.975 31.975 32.382 -0.407 2.7967 2.7967 2.7624 0.0343 1 1 4 36.056 36.056 --- 2.4889 2.4889 --- 1 0 5 36.152 36.152 --- 2.4825 2.4825 --- 2 0 0 36.963 36.963 --- 2.4299 2.4299 --- 0 0 6 37.337 37.337 37.268 0.069 2.4065 2.4065 2.4107 -0.0043 2 0 1 37.502 37.502 --- 2.3962 2.3962 --- 2 0 2 39.081 39.081 38.824 0.257 2.3030 2.3030 2.3176 -0.0147 1 1 5 40.781 40.781 --- 2.2108 2.2108 --- 2 1 0 41.515 41.515 --- 2.1734 2.1734 --- 2 0 3 41.600 41.600 --- 2.1691 2.1691 --- 1 0 6 41.854 41.854 --- 2.1565 2.1565 --- 2 1 1 42.005 42.005 --- 2.1492 2.1492 --- 2 1 2 43.447 43.447 43.268 0.179 2.0811 2.0811 2.0893 -0.0082 0 0 7 43.856 43.856 43.723 0.132 2.0627 2.0627 2.0686 -0.0059 2 0 4 44.932 44.932 --- 2.0157 2.0157 --- 2 1 3 45.769 45.769 --- 1.9808 1.9808 --- 1 1 6 46.005 46.005 46.489 -0.485 1.9712 1.9712 1.9518 0.0194 1 0 7 47.868 47.868 --- 1.8987 1.8987 --- 2 1 4 48.875 48.875 --- 1.8619 1.8619 --- 2 0 5 48.950 48.950 --- 1.8593 1.8593 --- 0 0 8 50.527 50.527 50.333 0.194 1.8048 1.8048 1.8113 -0.0065 1 1 7 51.640 51.640 51.935 -0.295 1.7685 1.7685 1.7592 0.0094 2 1 5 52.665 52.665 --- 1.7365 1.7365 --- 2 2 0 53.270 53.270 --- 1.7182 1.7182 --- 2 0 6 53.551 53.551 --- 1.7099 1.7099 --- 2 2 1 53.676 53.676 --- 1.7062 1.7062 --- 1 0 8 54.164 54.164 --- 1.6919 1.6919 --- 2 2 2 54.881 54.881 --- 1.6715 1.6715 --- 3 0 0 56.784 56.784 --- 1.6199 1.6199 --- 2 2 3 56.851 56.851 --- 1.6182 1.6182 --- 2 1 6 57.053 57.053 --- 1.6129 1.6129 --- 3 0 1 57.173 57.173 --- 1.6098 1.6098 --- 0 0 9 57.388 57.388 --- 1.6043 1.6043 --- 1 1 8 57.641 57.641 --- 1.5979 1.5979 --- 3 0 2 58.330 58.330 --- 1.5806 1.5806 --- 2 0 7 58.660 58.660 --- 1.5725 1.5725 --- 2 2 4 59.538 59.538 --- 1.5514 1.5514 --- |
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2楼2018-05-13 13:35:36