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轻松不少随新虫 (正式写手)
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[求助]
急求解决一晶体cif文件A类和B类错误，要毕业啦多谢啦
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Alert level A EXPT005_ALERT_1_A _exptl_crystal_description is missing Crystal habit description. The following tests will not be performed. CRYSR_01 DIFF003_ALERT_1_A _diffrn_measurement_device_type is missing Diffractometer make and type. Replaces _diffrn_measurement_type. ATOM007_ALERT_1_A _atom_site_aniso_label is missing Unique label identifying the atom site. CHEMW03_ALERT_2_A ALERT: The ratio of given/expected molecular weight as calculated from the _atom_site* data lies outside the range 0.90 <> 1.10 From the CIF: _cell_formula_units_Z 17 From the CIF: _chemical_formula_weight 72.84 TEST: Calculate formula weight from _atom_site_* atom mass num sum C 12.01 3.88 46.63 H 1.01 0.00 0.00 B 10.81 0.12 1.27 N 14.01 0.12 1.65 O 16.00 0.35 5.65 F 19.00 0.24 4.47 Calculated formula weight 59.67 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 5.183 Additional refinement cycles may be required. PLAT026_ALERT_3_A Ratio Observed / Unique Reflections too Low .... 18 % PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.931 Note PLAT043_ALERT_1_A Calculated and Reported Mol. Weight Differ by .. 111.99 Check PLAT051_ALERT_1_A Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by . 41.53 % PLAT080_ALERT_2_A Maximum Shift/Error ............................ 5.18 Why ? PLAT201_ALERT_2_A Isotropic non-H Atoms in Main Residue(s) ....... 39 Report Alert level B RFACR01_ALERT_3_B The value of the weighted R factor is > 0.35 Weighted R factor given 0.396 RINTA01_ALERT_3_B The value of Rint is greater than 0.18 Rint given 0.221 PLAT020_ALERT_3_B The value of Rint is greater than 0.12 ......... 0.221 Report PLAT084_ALERT_3_B High wR2 Value (i.e. > 0.25) ................... 0.40 Report PLAT306_ALERT_2_B Isolated Oxygen Atom (H-atoms Missing ?) ....... Ow1 Check PLAT340_ALERT_3_B Low Bond Precision on C-C Bonds ............... 0.0154 Ang. Alert level C RFACG01_ALERT_3_C The value of the R factor is > 0.10 R factor given 0.143 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 PLAT082_ALERT_2_C High R1 Value .................................. 0.14 Report PLAT202_ALERT_3_C Isotropic non-H Atoms in Anion/Solvent ......... 1 PLAT241_ALERT_2_C High Ueq as Compared to Neighbors for ..... C5 Check |
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