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冰糖雪李金虫 (小有名气)
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[求助]
checkcif检查出来有A,B,C,G类错误 已有3人参与
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本人初做晶体，最近做出来一个晶体拿去检查cif文件时，出现A,B,C和G类错误，请高手指点！ 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 2.749 Additional refinement cycles may be required. PLAT043_ALERT_1_A Calculated and Reported Mol. Weight Differ by .. 2983.72 Check PLAT051_ALERT_1_A Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by . 87.20 % PLAT122_ALERT_1_A No _symmetry_space_group_name_H-M Given ........ Please Do ! PLAT213_ALERT_2_A Atom C17 has ADP max/min Ratio ..... 8.0 oblate PLAT234_ALERT_4_A Large Hirshfeld Difference C22 -- C23 .. 0.36 Ang. PLAT305_ALERT_2_A Isolated Hydrogen Atom (Outside Bond Range ??) H36B Check PLAT355_ALERT_3_A Long O-H (X0.82,N0.98A) O36 - H36A ... 1.16 Ang. PLAT415_ALERT_2_A Short Inter D-H..H-X H36A .. H36B .. 1.40 Ang. PLAT417_ALERT_2_A Short Inter D-H..H-D H23A .. H24A .. 1.33 Ang. Alert level B PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 6.8 Ratio PLAT234_ALERT_4_B Large Hirshfeld Difference C6 -- C7 .. 0.28 Ang. PLAT241_ALERT_2_B High Ueq as Compared to Neighbors for ..... C22 Check PLAT242_ALERT_2_B Low Ueq as Compared to Neighbors for ..... C21 Check PLAT342_ALERT_3_B Low Bond Precision on C-C Bonds ............... 0.0325 Ang. PLAT415_ALERT_2_B Short Inter D-H..H-X H12A .. H19B .. 1.98 Ang. PLAT420_ALERT_2_B D-H Without Acceptor O19 - H19B ... Please Check PLAT915_ALERT_3_B Low Friedel Pair Coverage ...................... 46 % PLAT926_ALERT_1_B Reported and Calculated R1 Differ by ......... 0.0053 Check PLAT927_ALERT_1_B Reported and Calculated wR2 Differ by ......... 0.0167 Check Alert level C STRVA01_ALERT_2_C Chirality of atom sites is inverted? From the CIF: _refine_ls_abs_structure_Flack 0.860 From the CIF: _refine_ls_abs_structure_Flack_su 0.030 PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ Please Check PLAT052_ALERT_1_C Info on Absorption Correction Method Not Given . Please Do ! PLAT053_ALERT_1_C Minimum Crystal Dimension Missing (or Error) ... Please Check PLAT054_ALERT_1_C Medium Crystal Dimension Missing (or Error) ... Please Check PLAT055_ALERT_1_C Maximum Crystal Dimension Missing (or Error) ... Please Check PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... Please Check PLAT213_ALERT_2_C Atom O20 has ADP max/min Ratio ..... 3.1 prolat PLAT213_ALERT_2_C Atom C4 has ADP max/min Ratio ..... 3.3 prolat PLAT213_ALERT_2_C Atom C22 has ADP max/min Ratio ..... 3.4 prolat PLAT220_ALERT_2_C Large Non-Solvent O Ueq(max)/Ueq(min) ... 3.8 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Uiso(max)/Uiso(min) .. 4.5 Ratio PLAT234_ALERT_4_C Large Hirshfeld Difference Eu2 -- O10 .. 0.16 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference O16 -- C29 .. 0.16 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C10 -- C11 .. 0.20 Ang. PLAT241_ALERT_2_C High Ueq as Compared to Neighbors for ..... O1 Check PLAT241_ALERT_2_C High Ueq as Compared to Neighbors for ..... O7 Check PLAT241_ALERT_2_C High Ueq as Compared to Neighbors for ..... O11 Check PLAT241_ALERT_2_C High Ueq as Compared to Neighbors for ..... O17 Check PLAT241_ALERT_2_C High Ueq as Compared to Neighbors for ..... C7 Check PLAT242_ALERT_2_C Low Ueq as Compared to Neighbors for ..... Eu1 Check PLAT242_ALERT_2_C Low Ueq as Compared to Neighbors for ..... Eu2 Check PLAT242_ALERT_2_C Low Ueq as Compared to Neighbors for ..... C1 Check PLAT242_ALERT_2_C Low Ueq as Compared to Neighbors for ..... C3 Check PLAT242_ALERT_2_C Low Ueq as Compared to Neighbors for ..... C6 Check PLAT242_ALERT_2_C Low Ueq as Compared to Neighbors for ..... C11 Check PLAT242_ALERT_2_C Low Ueq as Compared to Neighbors for ..... C23 Check PLAT242_ALERT_2_C Low Ueq as Compared to Neighbors for ..... C27 Check PLAT243_ALERT_4_C High ’Solvent’ Ueq as Compared to Neighbors of C38 Check PLAT360_ALERT_2_C Short C(sp3)-C(sp3) Bond C10 - C11 ... 1.40 Ang. PLAT360_ALERT_2_C Short C(sp3)-C(sp3) Bond C37 - C38 ... 1.36 Ang. PLAT368_ALERT_2_C Short C(sp2)-C(sp2) Bond C22 - C23 ... 1.18 Ang. PLAT369_ALERT_2_C Long C(sp2)-C(sp2) Bond C1 - C2 ... 1.53 Ang. PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1 C36 H54 Eu3 O22 PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 9 Why ? PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF .... 1 PLAT928_ALERT_1_C Reported and Calculated S value Differ by . 0.120 PLAT975_ALERT_2_C Positive Residual Density at 0.65A from O24 . 0.65 eA-3 PLAT975_ALERT_2_C Positive Residual Density at 0.93A from O16 . 0.52 eA-3 PLAT975_ALERT_2_C Positive Residual Density at 1.08A from O21 . 0.51 eA-3 Alert level G FORMU01_ALERT_2_G There is a discrepancy between the atom counts in the _chemical_formula_sum and the formula from the _atom_site* data. Atom count from _chemical_formula_sum:C1 H1 Eu1 O1 Atom count from the _atom_site data: C1.583333 H2.625 Eu0.125 O1 PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 21 Note PLAT003_ALERT_2_G Number of Uiso or Uij Restrained non-H Atoms ... 9 PLAT004_ALERT_5_G Polymeric Structure Found with Dimension ....... 1 Info PLAT045_ALERT_1_G Calculated and Reported Z Differ by ............ 0.04 Ratio PLAT199_ALERT_1_G Reported _cell_measurement_temperature ..... (K) 293 Check PLAT200_ALERT_1_G Reported _diffrn_ambient_temperature ..... (K) 293 Check PLAT764_ALERT_4_G Overcomplete CIF Bond List Detected (Rep/Expd) . 1.12 Ratio PLAT774_ALERT_1_G Suspect X-Y Bond in CIF: EU2 -- EU1 .. 4.14 Ang. PLAT860_ALERT_3_G Number of Least-Squares Restraints ............. 98 Note |
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4楼2014-03-08 18:22:02
xi2004
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3楼2013-12-20 05:09:23
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5楼2014-03-09 02:12:09
