(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]
Acta Cryst. (2007). E63, m2316 [ doi:10.1107/S1600536807038305 ]
Diaqua[2,6-bis(2,6-diethyl-4-sulfonatophenyl)-3,5-dimethyl-2,6-diazoniaheptan-4-ido]sodium(I)

X. Guo, Q. Wang, K. Harms and H. Sun

Key indicators

Single-crystal X-ray study
T = 193 K
Mean (C-C) = 0.005 Å
H-atom completeness 90%
Disorder in main residue
R factor = 0.064
wR factor = 0.186
Data-to-parameter ratio = 12.3
checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for         S1     
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for        Na1     
PLAT430_ALERT_2_B Short Inter D...A Contact  O3     ..  O4      ..       2.70 Ang. 

Alert level C
RINTA01_ALERT_3_C  The value of Rint is greater than 0.10
            Rint given   0.108
PLAT020_ALERT_3_C The value of Rint is greater than 0.10 .........       0.11      
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT213_ALERT_2_C Atom O1A     has ADP max/min Ratio .............       3.60 prola
PLAT213_ALERT_2_C Atom O2A     has ADP max/min Ratio .............       4.00 prola
PLAT213_ALERT_2_C Atom O3A     has ADP max/min Ratio .............       3.60 prola
PLAT220_ALERT_2_C Large Non-Solvent    O     Ueq(max)/Ueq(min) ...       3.19 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.92 Ratio
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C7     
PLAT245_ALERT_2_C U(iso) H9A     Smaller than U(eq) C10A    by ...       0.04 AngSq
PLAT245_ALERT_2_C U(iso) H9B     Smaller than U(eq) C10A    by ...       0.04 AngSq
PLAT301_ALERT_3_C Main Residue  Disorder .........................      17.00 Perc.
PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ...          5      
PLAT432_ALERT_2_C Short Inter X...Y Contact  C12    ..  O1A     ..       2.95 Ang. 
PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) .       1.18 Ratio
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      40.00 Deg. 
              C9   -C10  -H9C     1.555   1.555   1.555                        
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      39.30 Deg. 
              C9   -C10  -H9D     1.555   1.555   1.555                        
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      36.00 Deg. 
              O1A  -S1   -O1      1.555   1.555   1.555                        
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      39.90 Deg. 
              O3A  -S1   -O3      1.555   1.555   1.555                        
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      43.00 Deg. 
              O1   -S1   -NA1     1.555   1.555   1.555                        
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      28.80 Deg. 
              O3A  -S1   -NA1     1.555   1.555   1.555                        

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:C25 H37 N2 Na1 O8 S2
            Atom count from the _atom_site data:  C25 H33 N2 Na1 O8 S2
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  C25 H37 N2 Na O8 S2
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C        200.00    200.00    0.00
           H        296.00    264.00   32.00
           N         16.00     16.00    0.00
           Na         8.00      8.00    0.00
           O         64.00     64.00    0.00
           S         16.00     16.00    0.00
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......         81      

   0 ALERT level A = In general: serious problem
   3 ALERT level B = Potentially serious problem
  24 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
  18 ALERT type 2 Indicator that the structure model may be wrong or deficient
   6 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check