(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, o2193-o2195 [ doi:10.1107/S1600536805018593 ]

Bis(2,4'-bipyridin-1'-ium) 2,5-dicarboxybenzene-1,4-carboxylate benzene-1,2,4,5-tetracarboxylic acid

S.-X. Cui, J.-P. Zhang, L. Wang and Y.-L. Zhao

Online 24 June 2005

Key indicators

Single-crystal X-ray study
T = 153 K
Mean (C-C) = 0.003 Å
R factor = 0.050
wR factor = 0.116
Data-to-parameter ratio = 12.0

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.98       
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.24 Ratio 
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C14     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C20     
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.71       
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       3.21       
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.14       
PLAT353_ALERT_3_C Long    N-H Bond (0.87A)   N1     -   HN1    ...       1.06 Ang.  
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          4       
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1       
              C10 H6 O8                                                         
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2       
              C10 H4 O8                                                         
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          3       
              C10 H9 N2                                                         

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

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