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yangfan19861226

至尊木虫 (著名写手)

应助: 2 (幼儿园)
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虫号: 552443
注册: 2008-04-29
性别: GG
专业: 有机合成

[求助] 晶体小白，求助一些A，B，C类错误

小弟非晶体专业，2110年解了个有机物的晶体（作为化合物结构的辅助鉴定），在check cif时发现不少A，B，C类错误，现在要发文章，不知道这些错误影响发文章不（不发晶体类的杂志，而且晶体仅作为化合物结构的佐证）？

如果影响发文章的话，如何修？

谢谢各位了！

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 0.235
         Additional refinement cycles may be required.
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......    0.83
PLAT080_ALERT_2_A Maximum Shift/Error ............................    0.23
PLAT213_ALERT_2_A Atom C37          has ADP max/min Ratio .....    5.10 prola
PLAT602_ALERT_2_A VERY LARGE Solvent Accessible VOID(S) in Structure       !
PLAT043_ALERT_1_A Check Reported Molecular Weight ................    592.91
PLAT051_ALERT_1_A Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by .    65.64 Perc.
PLAT052_ALERT_1_A (Proper) Absorption Correction Method Missing ..       ?
PLAT053_ALERT_1_A Minimum Crystal Dimension Missing (or Error) ...       ?
PLAT054_ALERT_1_A Medium  Crystal Dimension Missing (or Error) ...       ?
PLAT055_ALERT_1_A Maximum Crystal Dimension Missing (or Error) ...       ?
PLAT078_ALERT_1_A No H-atoms, but _solution_hydrogens reported as       geom
PLAT079_ALERT_1_A No H-atoms, but _hydrogen_treatment reported as    mixed
PLAT122_ALERT_1_A No _symmetry_space_group_name_H-M Given ........       ?

Alert level B
RFACR01_ALERT_3_B  The value of the weighted R factor is > 0.35
         Weighted R factor given 0.362
PLAT026_ALERT_3_B Ratio Observed / Unique Reflections too Low ....       34 Perc.
PLAT084_ALERT_2_B High R2 Value ..................................    0.36
PLAT201_ALERT_2_B Isotropic non-H Atoms in Main Residue(s) .......       8
PLAT326_ALERT_2_B Check for Possibly Missing H on sp3? Carbon ....       C2
PLAT326_ALERT_2_B Check for Possibly Missing H on sp3? Carbon ....       C17
PLAT326_ALERT_2_B Check for Possibly Missing H on sp3? Carbon ....       C47
PLAT326_ALERT_2_B Check for Possibly Missing H on sp3? Carbon ....       C61
PLAT326_ALERT_2_B Check for Possibly Missing H on sp3? Carbon ....       C64
PLAT326_ALERT_2_B Check for Possibly Missing H on sp3? Carbon ....       C67
PLAT326_ALERT_2_B Check for Possibly Missing H on sp3? Carbon ....       C70
PLAT327_ALERT_2_B Check for Possibly Missing H on sp3? Carbon ....       C73
PLAT340_ALERT_3_B Low Bond Precision on  C-C Bonds (x 1000) Ang ..       19
PLAT049_ALERT_1_B Calculated Density less than 1.0 gcm-3 .........    0.86

Alert level C
RFACG01_ALERT_3_C  The value of the R factor is > 0.10
         R factor given 0.148
STRVA01_ALERT_4_C          Flack test results are ambiguous.
         From the CIF: _refine_ls_abs_structure_Flack 0.690
         From the CIF: _refine_ls_abs_structure_Flack_su 0.160
PLAT082_ALERT_2_C High R1 Value ..................................    0.15
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....    2.19
PLAT213_ALERT_2_C Atom C25          has ADP max/min Ratio .....    3.60 prola
PLAT213_ALERT_2_C Atom C34          has ADP max/min Ratio .....    3.40 prola
PLAT213_ALERT_2_C Atom C61          has ADP max/min Ratio .....    3.50 prola
PLAT220_ALERT_2_C Large Non-Solvent C    Ueq(max)/Ueq(min) ...    3.33 Ratio
PLAT230_ALERT_2_C Hirshfeld Test Diff for C4    --  C5    ..    5.39 su
PLAT230_ALERT_2_C Hirshfeld Test Diff for C14 --  C15    ..    5.08 su
PLAT230_ALERT_2_C Hirshfeld Test Diff for C22 --  C25    ..    5.03 su
PLAT230_ALERT_2_C Hirshfeld Test Diff for C36 --  C37    ..    5.09 su
PLAT230_ALERT_2_C Hirshfeld Test Diff for C40 --  C41    ..    5.64 su
PLAT241_ALERT_2_C Check High    Ueq as Compared to Neighbors for       N6
PLAT241_ALERT_2_C Check High    Ueq as Compared to Neighbors for       C31
PLAT241_ALERT_2_C Check High    Ueq as Compared to Neighbors for       C41
PLAT241_ALERT_2_C Check High    Ueq as Compared to Neighbors for       C59
PLAT242_ALERT_2_C Check Low    Ueq as Compared to Neighbors for       C32
PLAT242_ALERT_2_C Check Low    Ueq as Compared to Neighbors for       C40
PLAT242_ALERT_2_C Check Low    Ueq as Compared to Neighbors for       C58
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....    2.54
PLAT432_ALERT_2_C Short Inter X...Y Contact  N7    ..  C73    ..    3.01 Ang.
PLAT033_ALERT_4_C Flack x Parameter Value Deviates from Zero .....    0.69
PLAT040_ALERT_1_C No H-atoms in this Carbon Containing Compound ..       ?
PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings  Differ       ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............    0.29 Ratio
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...       ?
PLAT120_ALERT_1_C Reported SPGR ?    Inconsistent with Explicit    P21
PLAT194_ALERT_1_C Missing _cell_measurement_reflns_used datum ....       ?
PLAT195_ALERT_1_C Missing _cell_measurement_theta_max datum ....       ?
PLAT196_ALERT_1_C Missing _cell_measurement_theta_min datum ....       ?
PLAT234_ALERT_4_C Large Hirshfeld Difference N1    --  C1    ..    0.17 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference N1    --  C3    ..    0.16 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference N6    --  C32    ..    0.18 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference N6    --  C33    ..    0.18 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference N7    --  C46    ..    0.17 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference N7    --  C47    ..    0.18 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C2    --  C61    ..    0.19 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C4    --  C9    ..    0.19 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C6    --  C7    ..    0.18 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C19 --  C20    ..    0.18 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C19 --  C24    ..    0.18 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C21 --  C22    ..    0.19 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C23 --  C24    ..    0.17 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C25 --  C26    ..    0.19 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C27 --  C28    ..    0.19 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C31 --  C32    ..    0.19 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C34 --  C39    ..    0.24 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C41 --  C42    ..    0.17 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C42 --  C43    ..    0.20 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C49 --  C50    ..    0.16 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C50 --  C51    ..    0.17 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C55 --  C60    ..    0.22 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C59 --  C60    ..    0.17 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C61 --  C62    ..    0.17 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C67 --  C69    ..    0.25 Ang.
PLAT244_ALERT_4_C Low ’Solvent’ Ueq as Compared to Neighbors of       C73

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