Acta Cryst. (2005). E61, o1802-o1804  [ doi:10.1107/S1600536805015035 ]

4,4'-Bipyridinium bis(3,5-dicarboxybenzoate) benzene-1,3,5-tricarboxylic acid hexahydrate

X.-H. Li, X.-X. Lei and S. Wang

Online 21 May 2005

Key indicators

• Single-crystal X-ray study
• T = 298 K
• Mean (C-C) = 0.004 Å
• R factor = 0.072
• wR factor = 0.157
• Data-to-parameter ratio = 11.1

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT417_ALERT_2_B Short Inter D-H..H-D       H9     ..  H12A    ..       1.50 Ang.  
PLAT420_ALERT_2_B D-H Without Acceptor       O10    -   H10B   ...          ?       

Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.06       
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.30       

Alert level G
FORMU01_ALERT_1_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and _chemical_formula_moiety. This is
            usually due to the moiety formula being in the wrong format.
            Atom count from _chemical_formula_sum:   C37 H38 N2 O24
            Atom count from _chemical_formula_moiety:C37 H38 N2 O14

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

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   4 ALERT type 2 Indicator that the structure model may be wrong or deficient
   0 ALERT type 3 Indicator that the structure quality may be low
   0 ALERT type 4 Improvement, methodology, query or suggestion

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