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Acta Cryst. (2011). E67, m626-m627  [ doi:10.1107/S1600536811014280 ]

Aquachloridobis(diphenylglyoximato-[kappa]2N,N')cobalt(III) dihydrate

P. Meera, M. A. Selvi and A. Dayalan

Online 22 April 2011

Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level A
PLAT430_ALERT_2_A Short Inter D...A Contact  O4B    ..  O4B     ..       2.42 Ang.
Author Response: O4 is one of the cluster of disordered oxygen atoms with occupancy 25%. Hence all the eqivalent sites are not occupied. The D...A distance shown may be ficticious. 

Alert level B
PLAT430_ALERT_2_B Short Inter D...A Contact  O3     ..  O4A     ..       2.60 Ang.
Author Response: O4 is one of the cluster of disordered oxygen atoms with occupancy 25%. Hence all the eqivalent sites are not occupied. The D...A distance shown may be ficticious. 
PLAT430_ALERT_2_B Short Inter D...A Contact  O4E    ..  O4E     ..       2.73 Ang.
Author Response: O4 is one of the cluster of disordered oxygen atoms with occupancy 25%. Hence all the eqivalent sites are not occupied. The D...A distance shown may be ficticious. 
PLAT919_ALERT_3_B Reflection # Likely Affected by the Beamstop ...          1      
PLAT934_ALERT_3_B Number of (Iobs-Icalc)/SigmaW .gt. 10 Outliers .          3      


Alert level C
PLAT041_ALERT_1_C Calc. and Reported SumFormula    Strings  Differ          ?
PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings  Differ          ?
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) .....       <O4A     
PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) .....       <O4B     
PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) .....       <O4C     
PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) .....       <O4E     
PLAT341_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..          7      
PLAT716_ALERT_1_C H...A   Unknown or Inconsistent Label ..........          .     
PLAT918_ALERT_3_C Reflection(s) # with I(obs) much smaller I(calc)          1      


Alert level G
FORMU01_ALERT_1_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and _chemical_formula_moiety. This is
            usually due to the moiety formula being in the wrong format.
            Atom count from _chemical_formula_sum:   C28 H28 Cl1 Co1 N4 O7
            Atom count from _chemical_formula_moiety:C28 H26 Cl1 Co1 N4 O7
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:C28 H28 Cl1 Co1 N4 O7
            Atom count from the _atom_site data:  C28 H22 Cl1 Co1 N4 O7
CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected.
CELLZ01_ALERT_1_G WARNING: H atoms missing from atom site list. Is this intentional?
           From the CIF: _cell_formula_units_Z    2
           From the CIF: _chemical_formula_sum  C28 H28 Cl Co N4 O7
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C         56.00     56.00    0.00
           H         56.00     44.00   12.00
           Cl         2.00      2.00    0.00
           Co         2.00      2.00    0.00
           N          8.00      8.00    0.00
           O         14.00     14.00    0.00
PLAT072_ALERT_2_G SHELXL First  Parameter in WGHT Unusually Large.       0.10      
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported   _diffrn_ambient_temperature        293 K    
PLAT301_ALERT_3_G Note: Main Residue  Disorder ...................          5 Perc.
PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ...................        100 Perc.
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         37     
            C2  -N2  -CO1 -N2    164.00  6.00   1.555   1.555   1.555   3.655  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         38     
            O2  -N2  -CO1 -N2    -25.00  6.00   1.555   1.555   1.555   3.655  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         55     
            C1  -N1  -CO1 -N1     13.00  0.00   1.555   1.555   1.555   3.655  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         56     
            O1  -N1  -CO1 -N1      4.00  0.00   1.555   1.555   1.555   3.655  
PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms ....          !
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          1      
PLAT909_ALERT_3_G Percentage of Observed Data at Theta(Max) still          77 Perc.


   1 ALERT level A = Most likely a serious problem - resolve or explain
   4 ALERT level B = A potentially serious problem, consider carefully
  10 ALERT level C = Check. Ensure it is not caused by an omission or oversight
  16 ALERT level G = General information/check it is not something unexpected

   9 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   9 ALERT type 2 Indicator that the structure model may be wrong or deficient
   7 ALERT type 3 Indicator that the structure quality may be low
   5 ALERT type 4 Improvement, methodology, query or suggestion
   1 ALERT type 5 Informative message, check

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