(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2006). E62, m3315-m3317 [ doi:10.1107/S1600536806046502 ]

Tetra--but-2-enoato-bis[diaqua(but-2-enoato)yttrium] di--but-2-enoato-bis[diaquabis(but-2-enoato)yttrium] 4.6-hydrate

A. M. Atria, M. T. Garland and R. Baggio

Online 15 November 2006

Key indicators

Single-crystal X-ray study
T = 298 K
Mean (C-C) = 0.006 Å
H-atom completeness 99%
Disorder in main residue
R factor = 0.043
wR factor = 0.112
Data-to-parameter ratio = 17.6

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT420_ALERT_2_B D-H Without Acceptor       O1W    -   H1WB   ...          ?      

Alert level C
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       2.00 Ratio
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.81 Ratio
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.69 Ratio
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C33     
PLAT301_ALERT_3_C Main Residue  Disorder .........................       5.00 Perc.
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      10.00 Perc.
PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) .....       <O7W     
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........         12      

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:C48 H85.2 O36.6 Y4
            Atom count from the _atom_site data:  C48 H84 O36.6 Y4
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  C48 H85.2 O36.6 Y4
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C         48.00     48.00    0.00
           H         85.20     84.00    1.20
           O         36.60     36.60    0.00
           Y          4.00      4.00    0.00

   0 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
  11 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
   6 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
   2 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check