求助cif检查的错误
PLAT031_ALERT_4_A Refined Extinction Parameter within Range ...... 0.17 Sigma
PLAT220_ALERT_2_A Large Non-Solvent C Ueq(max)/Ueq(min) ... 6.37 Ratio
PLAT241_ALERT_2_A Check High Ueq as Compared to Neighbors for O8
PLAT241_ALERT_2_A Check High Ueq as Compared to Neighbors for C23
PLAT355_ALERT_3_A Long O-H Bond (0.82A) O9 - H9B ... 1.22 Ang.
PLAT414_ALERT_2_A Short Intra D-H..H-X H1B .. H9B .. 1.74 Ang.
--------------------------------------------------------------------------------Alert level B
PLAT220_ALERT_2_B Large Non-Solvent N Ueq(max)/Ueq(min) ... 4.07 Ratio
PLAT220_ALERT_2_B Large Non-Solvent O Ueq(max)/Ueq(min) ... 4.32 Ratio
PLAT222_ALERT_3_B Large Non-Solvent H Ueq(max)/Ueq(min) ... 4.64 Ratio
PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for Cu2
PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C19
PLAT333_ALERT_2_B Large Average Benzene C-C Dist. C4 -C12 1.46 Ang.
PLAT355_ALERT_3_B Long O-H Bond (0.82A) O1 - H1D ... 1.11 Ang.
PLAT369_ALERT_2_B Long C(sp2)-C(sp2) Bond C19 - C19_e ... 1.58 Ang.
PLAT369_ALERT_2_B Long C(sp2)-C(sp2) Bond C20 - C24 ... 1.64 Ang.
PLAT432_ALERT_2_B Short Inter X...Y Contact O11 .. C6 .. 2.81 Ang.
PLAT432_ALERT_2_B Short Inter X...Y Contact O11 .. C5 .. 2.84 Ang.
PLAT432_ALERT_2_B Short Inter X...Y Contact O13 .. C6 .. 2.87 Ang.
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PLAT355_ALERT_3_A Long O-H Bond (0.82A) O9 - H9B ... 1.22 Ang.
PLAT414_ALERT_2_A Short Intra D-H..H-X H1B .. H9B .. 1.74 Ang.
这两个错误好像是加氢的位置不合适,或被加氢的原子定错造成的,请检查
PLAT031_ALERT_4_A Refined Extinction Parameter within Range ...... 0.17 Sigma
可能是两种原因:
(1)精修的次数不够,可以多修几轮
(2)如果还不行,可能是没有必要对消光参数进行精修,可以删除该指令
PLAT333_ALERT_2_B Large Average Benzene C-C Dist. C4 -C12 1.46 Ang.
PLAT355_ALERT_3_B Long O-H Bond (0.82A) O1 - H1D ... 1.11 Ang.
PLAT369_ALERT_2_B Long C(sp2)-C(sp2) Bond C19 - C19_e ... 1.58 Ang.
PLAT369_ALERT_2_B Long C(sp2)-C(sp2) Bond C20 - C24 ... 1.64 Ang.
可能需要您对这些键长进行一定的限制(用dfix指令等),这都是小问题,
PLAT432_ALERT_2_B Short Inter X...Y Contact O11 .. C6 .. 2.81 Ang.
PLAT432_ALERT_2_B Short Inter X...Y Contact O11 .. C5 .. 2.84 Ang.
PLAT432_ALERT_2_B Short Inter X...Y Contact O13 .. C6 .. 2.87 Ang.
个人意见:可以不理会
高手阿,受教了!~~
谢谢各位指点