(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, m219-m221 [ doi:10.1107/S1600536804001229 ]

Triaqua(dihydrogen 1,2,4,5-benzenetetracarboxylato)(1,10-phenanthroline)cobalt(II) monohydrate

M.-D. Ye, H.-P. Xiao, Y.-Q. Cheng and M.-L. Hu

Online 23 January 2004

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.004 Å
H-atom completeness 91%
Disorder in solvent or counterion
R factor = 0.052
wR factor = 0.122
Data-to-parameter ratio = 11.5

checkCIF/PLATON results

No syntax errors found




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)...          ?
PLAT213_ALERT_2_C Atom O8      has ADP max/min Ratio .............       3.40 prolat
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.83 Ratio 
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        Co1     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        C13     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        C22     
PLAT250_ALERT_2_C Large U3/U1 ratio for average U(i,j) tensor ....       2.39       
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      50.00 Perc. 
PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) .....       >O12     
PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) .....      <O12'     
PLAT731_ALERT_1_C Bond    Calc     0.82(3), Rep   0.820(10) ......       3.00 su-Rat
              O10  -H10A    1.555   1.555                                       
PLAT731_ALERT_1_C Bond    Calc     0.82(3), Rep   0.820(10) ......       3.00 su-Rat
              O10  -H10B    1.555   1.555                                       
PLAT731_ALERT_1_C Bond    Calc     0.82(3), Rep   0.820(10) ......       3.00 su-Rat
              O11  -H11B    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:C22 H20 Co1 N2 O12
            Atom count from the _atom_site data:  C22 H18 Co1 N2 O12
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    4
           From the CIF: _chemical_formula_sum  C22 H20 Co N2 O12
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C         88.00     88.00    0.00
           H         80.00     72.00    8.00
           Co         4.00      4.00    0.00
           N          8.00      8.00    0.00
           O         48.00     48.00    0.00

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

   8 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   8 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
   1 ALERT type 4 Improvement, methodology, query or suggestion