(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2007). E63, m2262 [ doi:10.1107/S1600536807036938 ]

Hexaaquazinc(II) 3-ammonionaphthalene-1,5-disulfonate tetrahydrate

D. J. Genther, P. J. Squattrito, K. Kirschbaum and A. A. Pinkerton

Key indicators

Single-crystal X-ray study
T = 273 K
Mean (C-C) = 0.002 Å
H-atom completeness 89%
Disorder in solvent or counterion
R factor = 0.038
wR factor = 0.107
Data-to-parameter ratio = 22.2

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT214_ALERT_2_B Atom O11B    (Anion/Solvent) ADP max/min Ratio         6.00 prola

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)...          ?
PLAT154_ALERT_1_C The su's on the Cell Angles are Equal  (x 10000)        100 Deg. 
PLAT164_ALERT_4_C Nr. of Refined C-H H-Atoms in Heavy-At Struct...          5      
PLAT180_ALERT_3_C Check Cell Rounding: # of Values Ending with 0 =          3      
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      10.00 Perc.
PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) .....      >O11A     
PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) .....      <O11B     
PLAT430_ALERT_2_C Short Inter D...A Contact  O6     ..  O11B    ..       2.89 Ang. 
PLAT430_ALERT_2_C Short Inter D...A Contact  O11A   ..  O11A    ..       2.89 Ang. 
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          3      
              H2 O                                                             

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:C20 H36 N2 O22 S4 Zn1
            Atom count from the _atom_site data:  C20 H32 N2 O22 S4 Zn1
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    1
           From the CIF: _chemical_formula_sum  C20 H36 N2 O22 S4 Zn
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C         20.00     20.00    0.00
           H         36.00     32.00    4.00
           N          2.00      2.00    0.00
           O         22.00     22.00    0.00
           S          4.00      4.00    0.00
           Zn         1.00      1.00    0.00
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          8      

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

   6 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
   2 ALERT type 3 Indicator that the structure quality may be low
   3 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check