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B、C类错误求助
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数据不是很好，修了以后，检查有错误，求解决办法 Alert level B PLAT220_ALERT_2_B Large Non-Solvent N Ueq(max)/Ueq(min) ... 3.80 Ratio PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for S2 PLAT417_ALERT_2_B Short Inter D-H..H-D H71 .. H101 .. 1.61 Ang. PLAT417_ALERT_2_B Short Inter D-H..H-D H111 .. H122 .. 1.45 Ang. ________________________________________ Alert level C PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.16 PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.44 Ratio PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Cu1 - O1 .. 6.41 su PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C30 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C1 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C19 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C28 PLAT302_ALERT_4_C Anion/Solvent Disorder ......................... 17.00 Perc. PLAT341_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ... 10 PLAT395_ALERT_2_C Deviating X-O-Y Angle from 120 Deg for O12 145.20 Deg. ________________________________________ Alert level G FORMU01_ALERT_1_G There is a discrepancy between the atom counts in the _chemical_formula_sum and _chemical_formula_moiety. This is usually due to the moiety formula being in the wrong format. Atom count from _chemical_formula_sum: C30 H36 Cu1 N6 O12 S2 Atom count from _chemical_formula_moiety:C30 H60 Cu1 N6 O24 S2 |
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chemxiaozhu
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