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zhaoting0903

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[交流] 晶体有很多A类和B类的错误，能投非晶体的文章吗

我的化合物是很容易风化的，我是封管测的，由于含有六氟磷酸根，所以无序很厉害，我们老师已经帮我求助高手解过了，不过还是有很多A类、B类的错误，这是Checkcif给的信息，大家帮我想想办法呢
Alert level A
SHFSU01_ALERT_2_A The absolute value of parameter shift to su ratio > 0.20
Absolute value of the parameter shift to su ratio given 2.198
Additional refinement cycles may be required.
PLAT080_ALERT_2_A Maximum Shift/Error ............................ 2.20
PLAT211_ALERT_2_A ADP of Atom C20 is N.P.D. or (nearly) 2D ... ?
PLAT211_ALERT_2_A ADP of Atom C28 is N.P.D. or (nearly) 2D ... ?
PLAT213_ALERT_2_A Atom N2 has ADP max/min Ratio ..... 6.8 prola
PLAT234_ALERT_4_A Large Hirshfeld Difference C12 -- C19 .. 0.32 Ang.
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... O3
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... O10
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... O11
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... O12
PLAT430_ALERT_2_A Short Inter D...A Contact O11 .. O12 .. 1.96 Ang.
Alert level B
RFACR01_ALERT_3_B The value of the weighted R factor is > 0.35
Weighted R factor given 0.380
PLAT026_ALERT_3_B Ratio Observed / Unique Reflections too Low .... 38 Perc.
PLAT084_ALERT_2_B High wR2 Value ................................. 0.38
PLAT111_ALERT_2_B ADDSYM Detects (Pseudo) Centre of Symmetry ..... 85 PerFi
PLAT214_ALERT_2_B Atom O3 (Anion/Solvent) ADP max/min Ratio 5.5 prola
PLAT234_ALERT_4_B Large Hirshfeld Difference N3 -- C44 .. 0.27 Ang.
PLAT234_ALERT_4_B Large Hirshfeld Difference C20 -- C28 .. 0.28 Ang.
PLAT241_ALERT_2_B Check High Ueq as Compared to Neighbors for C12
PLAT241_ALERT_2_B Check High Ueq as Compared to Neighbors for C22
PLAT340_ALERT_3_B Low Bond Precision on C-C Bonds ............... 0.0288 Ang
PLAT420_ALERT_2_B D-H Without Acceptor O4 - H4 ... ?

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