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明貝兒金蟲 (正式寫手)
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[求助]
checkcif 已有2人參與
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單晶checkcif時有一個A類錯誤,如下:該怎么解決 Alert level A CHEMW01_ALERT_1_A The ratio of given/expected molecular weight as calculated from the _chemical_formula_sum lies outside the range 0.90 <> 1.10 Calculated formula weight = 585.3216 Formula weight given = 1324.8300 DENSD01_ALERT_1_A The ratio of the submitted crystal density and that calculated from the formula is outside the range 0.90 <> 1.10 Crystal density given = 0.816 Calculated crystal density = 1.848 PLAT046_ALERT_1_A Reported Z, MW and D(calc) are Inconsistent .... 1.848 PLAT051_ALERT_1_A Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by . 100.37 % |
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