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请教高人解释一下，这个数据还有救吗？
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--------------------------------------------------------------------------------Alert level A SYMM001_ALERT_1_A _symmetry_cell_setting is missing The cell setting should be one of the following * triclinic * monoclinic * orthorhombic * tetragonal * rhombohedral * trigonal * hexagonal * cubic The following tests will not be performed. SYMMS_01,SYMMS_02 SYMM003_ALERT_1_A _symmetry_space_group_name_H-M is missing Space-group symbol, including unique axis. The following tests will not be performed. CELLZ_01,CHEMW_03,REFLT_03,SYMMG_01,SYMMG_02 CELL003_ALERT_1_A _cell_measurement_reflns_used is missing Number of reflections used to measure unit cell. CELL004_ALERT_1_A _cell_measurement_theta_min is missing Minimum theta of reflections used to measure unit cell. The following tests will not be performed. CELLT_01 CELL005_ALERT_1_A _cell_measurement_theta_max is missing Maximum theta of reflections used to measure unit cell. The following tests will not be performed. CELLT_01 EXPT005_ALERT_1_A _exptl_crystal_description is missing Crystal habit description. The following tests will not be performed. CRYSR_01 EXPT009_ALERT_1_A No crystal dimensions have been given. The following tests will not be performed. CRYSS_01,CRYSS_02 EXPT108_ALERT_1_A The magnitudes of the crystal dimensions do not match the min, mid and max definitions EXPT010_ALERT_1_A _exptl_crystal_colour (_pd_char_colour for powder) is missing Crystal colour. The following tests will not be performed. CRYSC_01 DIFF003_ALERT_1_A _diffrn_measurement_device_type is missing Diffractometer make and type. Replaces _diffrn_measurement_type. DIFF005_ALERT_1_A _diffrn_measurement_method is missing Mode of intensity measurement and scan. DIFF019_ALERT_1_A _diffrn_standards_number is missing Number of standards used in measurement. DIFF020_ALERT_1_A _diffrn_standards_interval_count and _diffrn_standards_interval_time are missing. Number of measurements between standards or time (min) between standards. DIFF022_ALERT_1_A _diffrn_standards_decay_% is missing Percentage decrease in standards intensity. ABSTM02_ALERT_3_A Test not performed as the _exptl_absorpt_correction_type has not been identified. See test ABSTY_01. ABSTY01_ALERT_1_A The absorption correction should be one of the following * none * analytical * integration * numerical * gaussian * empirical * psi-scan * multi-scan * refdelf * sphere * cylinder RFACG01_ALERT_3_A The value of the R factor is > 0.20 R factor given 0.282 RFACR01_ALERT_3_A The value of the weighted R factor is > 0.45 Weighted R factor given 0.681 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 0.305 Additional refinement cycles may be required. PLAT080_ALERT_2_A Maximum Shift/Error ............................ 0.31 PLAT082_ALERT_2_A High R1 Value .................................. 0.28 PLAT084_ALERT_2_A High R2 Value .................................. 0.68 PLAT112_ALERT_2_A ADDSYM Detects Additional (Pseudo) Symm. Elem... S PLAT211_ALERT_2_A ADP of Atom C7 is NPD ..................... ? PLAT211_ALERT_2_A ADP of Atom C9 is NPD ..................... ? PLAT211_ALERT_2_A ADP of Atom C26 is NPD ..................... ? PLAT211_ALERT_2_A ADP of Atom C28 is NPD ..................... ? PLAT211_ALERT_2_A ADP of Atom C45 is NPD ..................... ? PLAT211_ALERT_2_A ADP of Atom C47 is NPD ..................... ? PLAT213_ALERT_2_A Atom N1 has ADP max/min Ratio ............. 6.70 prola PLAT213_ALERT_2_A Atom C17 has ADP max/min Ratio ............. 6.30 prola PLAT213_ALERT_2_A Atom O6 has ADP max/min Ratio ............. 5.10 oblat PLAT213_ALERT_2_A Atom C50 has ADP max/min Ratio ............. 8.20 prola PLAT213_ALERT_2_A Atom C52 has ADP max/min Ratio ............. 7.60 prola PLAT220_ALERT_2_A Large Non-Solvent C Ueq(max)/Ueq(min) ... 7.32 Ratio PLAT241_ALERT_2_A Check High Ueq as Compared to Neighbors for C26 PLAT242_ALERT_2_A Check Low Ueq as Compared to Neighbors for S3 PLAT335_ALERT_2_A Large Benzene C-C Range ....... C28 -C33 0.36 Ang. PLAT369_ALERT_2_A Long C(sp2)-C(sp2) Bond C30 - C31 ... 1.65 Ang. PLAT043_ALERT_1_A Check Reported Molecular Weight ................ 94.09 PLAT044_ALERT_1_A Calculated and Reported Dx Differ .............. ? PLAT051_ALERT_1_A Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by . 56.82 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) ... ? PLAT093_ALERT_1_A No su's on H-atoms, but refinement reported as . mixed PLAT122_ALERT_1_A No _symmetry_space_group_name_H-M Given ........ ? --------------------------------------------------------------------------------Alert level B DIFMX01_ALERT_2_B The maximum difference density is > 0.1*ZMAX*1.00 _refine_diff_density_max given = 2.754 Test value = 1.600 PLAT097_ALERT_2_B Maximum (Positive) Residual Density ............ 2.75 e/A** PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving . ? PLAT213_ALERT_2_B Atom C10 has ADP max/min Ratio ............. 5.00 prola PLAT213_ALERT_2_B Atom C11 has ADP max/min Ratio ............. 4.60 prola PLAT213_ALERT_2_B Atom C14 has ADP max/min Ratio ............. 4.30 oblat PLAT213_ALERT_2_B Atom C15 has ADP max/min Ratio ............. 4.40 oblat PLAT213_ALERT_2_B Atom N7 has ADP max/min Ratio ............. 4.40 prola PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 4.40 Ratio PLAT230_ALERT_2_B Hirshfeld Test Diff for N1 -- C9 .. 10.56 su PLAT230_ALERT_2_B Hirshfeld Test Diff for C9 -- C14 .. 14.55 su PLAT230_ALERT_2_B Hirshfeld Test Diff for C11 -- C12 .. 7.23 su PLAT230_ALERT_2_B Hirshfeld Test Diff for S3 -- C26 .. 8.68 su PLAT230_ALERT_2_B Hirshfeld Test Diff for N7 -- C53 .. 7.57 su PLAT230_ALERT_2_B Hirshfeld Test Diff for C47 -- C48 .. 7.51 su PLAT230_ALERT_2_B Hirshfeld Test Diff for C51 -- C52 .. 8.72 su PLAT241_ALERT_2_B Check High Ueq as Compared to Neighbors for S1 PLAT241_ALERT_2_B Check High Ueq as Compared to Neighbors for C9 PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for N1 PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C7 PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for N6 PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C25 PLAT334_ALERT_2_B Small Average Benzene C-C Dist. C47 -C52 1.33 Ang. PLAT335_ALERT_2_B Large Benzene C-C Range ....... C9 -C14 0.27 Ang. PLAT335_ALERT_2_B Large Benzene C-C Range ....... C47 -C52 0.35 Ang. PLAT340_ALERT_3_B Low Bond Precision on C-C Bonds (x 1000) Ang ... 17 PLAT368_ALERT_2_B Short C(sp2)-C(sp2) Bond C47 - C52 ... 1.12 Ang. PLAT369_ALERT_2_B Long C(sp2)-C(sp2) Bond C25 - C26 ... 1.57 Ang. --------------------------------------------------------------------------------Alert level C ABSTY02_ALERT_1_C An _exptl_absorpt_correction_type has been given without a literature citation. This should be contained in the _exptl_absorpt_process_details field. Absorption correction given as Not Given CELLV02_ALERT_1_C The supplied cell volume s.u. differs from that calculated from the cell parameter s.u.'s by > 2 Calculated cell volume su = 21.55 Cell volume su given = 19.00 DIFMX02_ALERT_1_C The maximum difference density is > 0.1*ZMAX*0.75 The relevant atom site should be identified. GOODF01_ALERT_2_C The least squares goodness of fit parameter lies outside the range 0.80 <> 2.00 Goodness of fit given = 2.337 PLAT087_ALERT_2_C Unsatisfactory S value (Too High) .............. 2.34 PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.41 PLAT213_ALERT_2_C Atom C13 has ADP max/min Ratio ............. 3.80 oblat PLAT213_ALERT_2_C Atom N6 has ADP max/min Ratio ............. 3.20 oblat PLAT213_ALERT_2_C Atom N9 has ADP max/min Ratio ............. 3.40 prola PLAT213_ALERT_2_C Atom C44 has ADP max/min Ratio ............. 3.10 prola PLAT213_ALERT_2_C Atom C55 has ADP max/min Ratio ............. 3.80 oblat PLAT220_ALERT_2_C Large Non-Solvent N Ueq(max)/Ueq(min) ... 2.87 Ratio PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.26 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.13 Ratio PLAT230_ALERT_2_C Hirshfeld Test Diff for S1 -- C7 .. 6.43 su PLAT230_ALERT_2_C Hirshfeld Test Diff for N1 -- C8 .. 5.05 su PLAT230_ALERT_2_C Hirshfeld Test Diff for S4 -- C21 .. 5.02 su PLAT230_ALERT_2_C Hirshfeld Test Diff for N4 -- C28 .. 6.74 su PLAT230_ALERT_2_C Hirshfeld Test Diff for N6 -- C26 .. 6.92 su PLAT230_ALERT_2_C Hirshfeld Test Diff for C28 -- C29 .. 6.25 su PLAT230_ALERT_2_C Hirshfeld Test Diff for F3 -- C50 .. 6.81 su PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for S2 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C17 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for S4 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C36 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O6 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for N7 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C51 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C10 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C11 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C14 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for N5 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C28 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C47 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C50 PLAT333_ALERT_2_C Large Average Benzene C-C Dist. C9 -C14 1.43 Ang. PLAT368_ALERT_2_C Short C(sp2)-C(sp2) Bond C50 - C51 ... 1.16 Ang. PLAT369_ALERT_2_C Long C(sp2)-C(sp2) Bond C9 - C10 ... 1.56 Ang. PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 0.19 Ratio PLAT048_ALERT_1_C MoietyFormula Not Given ........................ ? PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ? PLAT120_ALERT_1_C Reported SPGR ? Inconsistent with Explicit P21/c PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ? 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 .... ? --------------------------------------------------------------------------------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 F1 N1 O1 S1 Atom count from the _atom_site data: C3.619047 H3.428571 F0.190476 PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature . 293 K -------------------------------------------------------------------------------- 48 ALERT level A = In general: serious problem 28 ALERT level B = Potentially serious problem 47 ALERT level C = Check and explain 3 ALERT level G = General alerts; check 37 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 83 ALERT type 2 Indicator that the structure model may be wrong or deficient 5 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check |
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