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fengqian2004木虫 (著名写手)
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[交流]
求助 cif A 类错误的纠正
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请教了 Alert level A GEOM001_ALERT_1_A _geom_bond_atom_site_label_1 is missing Label identifying the atom site 1. GEOM003_ALERT_1_A _geom_bond_distance is missing Distance between atom sites 1 and 2. ABSMU01_ALERT_1_A The ratio of given/expected absorption coefficient lies outside the range 0.90 <> 1.10 Calculated value of mu = 6.980 Value of mu given = 4.596 ABSTM02_ALERT_3_A The ratio of Tmax/Tmin expected RT(exp) is > 1.30 An absorption correction should be applied. Tmin and Tmax expected: 0.294 0.458 RT(exp) = 1.560 DENSX01_ALERT_1_A The ratio of the calculated to measured crystal density lies outside the range 0.80 <> 1.20 Calculated density = 2.447 Measured density = 0.000 PLAT057_ALERT_3_A Correction for Absorption Required RT(exp) ... 1.57 PLAT051_ALERT_1_A Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by . 51.87 Perc. PLAT093_ALERT_1_A No su's on H-atoms, but refinement reported as . mixed |
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