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yangfan19861226至尊木虫 (著名写手)
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[求助]
晶体小白，求助一些A，B，C类错误
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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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yangfan19861226
至尊木虫 (著名写手)
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2楼2013-03-12 10:24:19
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