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【求助】C,G类错误 已有2人参与
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各位高手帮忙看一下这些该怎么改正啊，我也不懂精修什么的，第一次做单晶，麻烦你们了，谢谢！ Alert level C PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.38 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Uiso(max)/Uso(min) ... 4.26 Rati PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C17 PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang .. 7 PLAT412_ALERT_2_C Short Intra XH3 .. XHn H22B .. H23B .. 1.89 Ang. PLAT414_ALERT_2_C Short Intra D-H..H-X H3B .. H6A .. 1.95 Ang. PLAT420_ALERT_2_C D-H Without Acceptor N3 - H3A ... ? PLAT024_ALERT_4_C Merging of Friedel Pairs is Indicated .......... ! PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 2 C H4 O --------------------------------------------------------------------------------Alert level G REFLT03_ALERT_4_G ALERT: MoKa measured Friedel data cannot be used to determine absolute structure in a light-atom study EXCEPT under VERY special conditions. It is preferred that Friedel data is merged in such cases. From the CIF: _diffrn_reflns_theta_max 25.28 From the CIF: _reflns_number_total 4186 Count of symmetry unique reflns 2536 Completeness (_total/calc) 165.06% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 1650 Fraction of Friedel pairs measured 0.651 Are heavy atom types Z>Si present no PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature 293 K PLAT791_ALERT_4_G Note: The Model has Chirality at C1 (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C5 (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C6 (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C9 (Verify) R PLAT791_ALERT_4_G Note: The Model has Chirality at C10 (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C12 (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C13 (Verify) R PLAT791_ALERT_4_G Note: The Model has Chirality at C14 (Verify) S |
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