Acta Cryst. (2005). E61, m860-m862  [ doi:10.1107/S1600536805010925 ]

Poly[(1,10-phenanthroline-²N,N')lead(II) ₄-(4-sulfonatobenzoato-⁴O,O':O'',O''' hydrate]

L.-P. Zhang, L.-G. Zhu and H.-P. Xiao

Online 16 April 2005

Key indicators

• Single-crystal X-ray study
• T = 298 K
• Mean (C-C) = 0.007 Å
• H-atom completeness 86%
• Disorder in solvent or counterion
• R factor = 0.032
• wR factor = 0.071
• Data-to-parameter ratio = 14.9

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT430_ALERT_2_B Short Inter D...A Contact  O3     ..  O6B     ..       2.62 Ang.  

Alert level C
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      50.00 Perc. 
PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) .....       >O6A     
PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) .....       <O6B     
PLAT430_ALERT_2_C Short Inter D...A Contact  O3     ..  O6A     ..       2.88 Ang.  
PLAT432_ALERT_2_C Short Inter X...Y Contact  C13    ..  O6B     ..       2.93 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:C19 H14 N2 O6 Pb1 S1
            Atom count from the _atom_site data:  C19 H12 N2 O6 Pb1 S1
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  C19 H14 N2 O6 Pb S
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C        152.00    152.00    0.00
           H        112.00     96.00   16.00
           N         16.00     16.00    0.00
           O         48.00     48.00    0.00
           Pb         8.00      8.00    0.00
           S          8.00      8.00    0.00

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

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

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