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zhaoting0903

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[交流] 大家帮我看看这样的晶体能投文章吗已有4人参与

这是通过checkcif检测出来的错误，大家帮我看看这样的晶体能投文章吗，我只投合成类的文章，据说要求不是很高，不知道行不行啊
RFACR01_ALERT_3_A The value of the weighted R factor is > 0.45
Weighted R factor given 0.536
PLAT084_ALERT_2_A High wR2 Value ................................. 0.54
Alert level B
RFACG01_ALERT_3_B The value of the R factor is > 0.15
R factor given 0.171
SHFSU01_ALERT_2_B The absolute value of parameter shift to su ratio > 0.10
Absolute value of the parameter shift to su ratio given 0.174
Additional refinement cycles may be required.
PLAT080_ALERT_2_B Maximum Shift/Error ............................ 0.17
PLAT082_ALERT_2_B High R1 Value .................................. 0.17
PLAT093_ALERT_1_B No su’s on H-atoms, but refinement reported as . mixed
PLAT231_ALERT_4_B Hirshfeld Test (Solvent) P1 -- F2’ .. 9.3 su
PLAT231_ALERT_4_B Hirshfeld Test (Solvent) P1 -- F3’ .. 12.0 su
PLAT231_ALERT_4_B Hirshfeld Test (Solvent) P2 -- F7 .. 15.1 su
PLAT231_ALERT_4_B Hirshfeld Test (Solvent) P2 -- F7’ .. 17.7 su
PLAT231_ALERT_4_B Hirshfeld Test (Solvent) P2 -- F8’ .. 9.5 su
PLAT231_ALERT_4_B Hirshfeld Test (Solvent) P2 -- F11’ .. 9.5 su
PLAT231_ALERT_4_B Hirshfeld Test (Solvent) P2 -- F12’ .. 19.5 su
PLAT340_ALERT_3_B Low Bond Precision on C-C Bonds ............... 0.0168 Ang
PLAT413_ALERT_2_B Short Inter XH3 .. XHn H20B .. H20B .. 2.06 Ang.
Alert level C
THETM01_ALERT_3_C The value of sine(theta_max)/wavelength is less than 0.590
Calculated sin(theta_max)/wavelength = 0.5862
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.979
PLAT214_ALERT_2_C Atom F3 (Anion/Solvent) ADP max/min Ratio 4.5 prola
PLAT214_ALERT_2_C Atom F3’ (Anion/Solvent) ADP max/min Ratio 4.5 prola
PLAT230_ALERT_2_C Hirshfeld Test Diff for N2 -- C6 .. 5.4 su
PLAT230_ALERT_2_C Hirshfeld Test Diff for N3 -- C13 .. 6.1 su
PLAT231_ALERT_4_C Hirshfeld Test (Solvent) P1 -- F2 .. 6.3 su
PLAT231_ALERT_4_C Hirshfeld Test (Solvent) P1 -- F4’ .. 5.3 su
PLAT231_ALERT_4_C Hirshfeld Test (Solvent) P2 -- F9’ .. 5.7 su
PLAT234_ALERT_4_C Large Hirshfeld Difference O1 -- N3 .. 0.16 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference P2 -- F10’ .. 0.21 Ang.
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C13
PLAT244_ALERT_4_C Low ’Solvent’ Ueq as Compared to Neighbors of P1
PLAT244_ALERT_4_C Low ’Solvent’ Ueq as Compared to Neighbors of P2
PLAT244_ALERT_4_C Low ’Solvent’ Ueq as Compared to Neighbors of C19
PLAT244_ALERT_4_C Low ’Solvent’ Ueq as Compared to Neighbors of C21
Alert level G
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 29
PLAT003_ALERT_2_G Number of Uiso or Uij Restrained Atom Sites .... 6
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF .... ?
PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large. 0.40
PLAT154_ALERT_1_G The su’s on the Cell Angles are Equal .......... 0.01200 Deg.
PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ................... 60 Perc.
PLAT432_ALERT_2_G Short Inter X...Y Contact C10 .. F7’ .. 2.81 Ang.
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 71
F6 -P1 -F6’ 1.555 1.555 1.555 13.80 Deg.
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 84
F4 -P1 -F4’ 1.555 1.555 1.555 34.70 Deg.
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 104
F2’ -P1 -F2 1.555 1.555 1.555 37.50 Deg.
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 113
F5 -P1 -F5’ 1.555 1.555 1.555 13.50 Deg.
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 118
F3 -P1 -F3’ 1.555 1.555 1.555 33.80 Deg.
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 126
F1’ -P1 -F1 1.555 1.555 1.555 33.10 Deg.
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 139
F12 -P2 -F9’ 1.555 1.555 1.555 33.00 Deg.
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 173
F7 -P2 -F12’ 1.555 1.555 1.555 33.30 Deg.
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 186
F10’ -P2 -F10 1.555 1.555 1.555 31.90 Deg.
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 197
F11’ -P2 -F8 1.555 1.555 1.555 32.50 Deg.
PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms .... !
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 111

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