Acta Cryst. (2004). E60, m62-m64  [ doi:10.1107/S1600536803027818 ]

A supramolecular ladder in diaqua(-8-hydroxy-7-iodoquinoline-5-sulfonato-⁴N,O,O',O'')cadmium(II) dihydrate

S. Francis, P. T. Muthiah and R. J. Butcher

Online 12 December 2003

Key indicators

• Single-crystal X-ray study
• T = 93 K
• Mean (C-C) = 0.010 Å
• H-atom completeness 92%
• R factor = 0.055
• wR factor = 0.161
• Data-to-parameter ratio = 17.8

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT094_ALERT_2_B Ratio of Maximum / Minimum Residual Density ....       4.33       

Alert level C
DIFMX01_ALERT_2_C  The maximum difference density is > 0.1*ZMAX*0.75
            _refine_diff_density_max given =      5.210
            Test value =      3.975
DIFMX02_ALERT_1_C  The minimum difference density is > 0.1*ZMAX*0.75
            The relevant atom site should be identified.
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)...          ?
PLAT097_ALERT_2_C Maximum (Positive) Residual Density ............       5.21 e/A   3
PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...         10       
PLAT417_ALERT_2_C Short Inter D-H..H-D       H1W    ..  H2W      =       2.15 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:C9 H12 Cd1 I1 N1 O8 S1
            Atom count from the _atom_site data:  C9 H11 Cd1 I1 N1 O8 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    2
           From the CIF: _chemical_formula_sum  C9 H12 Cd I N O8 S
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C         18.00     18.00    0.00
           H         24.00     22.00    2.00
           Cd         2.00      2.00    0.00
           I          2.00      2.00    0.00
           N          2.00      2.00    0.00
           O         16.00     16.00    0.00
           S          2.00      2.00    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

   6 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   5 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
   0 ALERT type 4 Improvement, methodology, query or suggestion

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