(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, o2030-o2032 [ doi:10.1107/S1600536805016430 ]

Diethyl 2,5-bis(3,4,5-trimethoxyphenyl)furan-3,4-dicarboxylate 0.16-hydrate

S.-L. Hu and A.-X. Wu

Online 10 June 2005

Key indicators

Single-crystal X-ray study
T = 292 K
Mean (C-C) = 0.004 Å
H-atom completeness 100%
Disorder in main residue
R factor = 0.064
wR factor = 0.180
Data-to-parameter ratio = 13.5

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT430_ALERT_2_B Short Inter D...A Contact  O2     ..  O12     ..       2.78 Ang.  

Alert level C
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 .          ?
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.20 Ratio 
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.35 Ratio 
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        O11     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C26     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for       C27'     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C27     
PLAT301_ALERT_3_C Main Residue  Disorder .........................       5.00 Perc. 
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      16.00 Perc. 
PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) .....       <O12     

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:C28 H32.32 O11.16
            Atom count from the _atom_site data:  C28 H32 O11.16
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  C28 H32.32 O11.16
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C        112.00    112.00    0.00
           H        129.28    128.00    1.28
           O         44.64     44.64    0.00

   0 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
  13 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
   8 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
   1 ALERT type 4 Improvement, methodology, query or suggestion