Acta Cryst. (2006). E62, m3059-m3061  [ doi:10.1107/S1600536806041584 ]

(2-Aminoethanesulfonato-²N,O)bis(1,10-phenanthroline-²N,N')cobalt(II) perchlorate monohydrate

J.-H. Cai, Y.-M. Jiang and S. W. Ng

Online 25 October 2006

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean (C-C) = 0.006 Å
• H-atom completeness 92%
• Disorder in solvent or counterion
• R factor = 0.050
• wR factor = 0.131
• Data-to-parameter ratio = 12.1

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT430_ALERT_2_B Short Inter D...A Contact  O3     ..  O1E     ..       2.64 Ang. 
PLAT430_ALERT_2_B Short Inter D...A Contact  O3     ..  O1D     ..       2.72 Ang. 
PLAT430_ALERT_2_B Short Inter D...A Contact  O13    ..  O1B     ..       2.82 Ang. 

Alert level C
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.50 Ratio
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.92      
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.30      
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        Cl1     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        Cl2     
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      12.00 Perc.
PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) .....       <O1D     
PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) .....       <O1E     
PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) .....       <O1F     
PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) .....       <O1G     
PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) .....       <O1A     
PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) .....       <O1B     
PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) .....       <O1C     
PLAT432_ALERT_2_C Short Inter X...Y Contact  C40    ..  O1E     ..       2.99 Ang. 

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:C26 H24 Cl1 Co1 N5 O8 S1
            Atom count from the _atom_site data:  C26 H22 Cl1 Co1 N5 O8 S1
ABSTM02_ALERT_3_G  When printed, the submitted absorption T values will be
            replaced by the scaled T values. Since the ratio of scaled T's
            is identical to the ratio of reported T values, the scaling
            does not imply a change to the absorption corrections used in
            the study.
            Ratio of Tmax expected/reported      0.918
            Tmax scaled      0.918 Tmin scaled      0.786
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    8
           From the CIF: _chemical_formula_sum  C26 H24 Cl Co N5 O8 S
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C        208.00    208.00    0.00
           H        192.00    176.00   16.00
           Cl         8.00      8.00    0.00
           Co         8.00      8.00    0.00
           N         40.00     40.00    0.00
           O         64.00     64.00    0.00
           S          8.00      8.00    0.00
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature .        293 K    

   0 ALERT level A = In general: serious problem
   3 ALERT level B = Potentially serious problem
  18 ALERT level C = Check and explain
   6 ALERT level G = General alerts; check

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

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