(IUCr) Crystallography Journals Online checkcif report

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Acta Cryst. (2012). E68, o2807
[ doi:10.1107/S1600536812036501 ]

Hexakis(propylammonium) benzene-1,2,4,5-tetracarboxylate 2,5-dicarboxybenzene-1,4-carboxylate tetrahydrate

S. Khorasani and M. A. Fernandes

Key indicators

Single-crystal X-ray study
T = 173 K
Mean (C-C) = 0.002 Å
Disorder in solvent or counterion
R factor = 0.040
wR factor = 0.118
Data-to-parameter ratio = 17.0

checkCIF/PLATON results

No syntax errors found



Datablock: I



Alert level B
PLAT417_ALERT_2_B Short Inter D-H..H-D       H1A    ..  H2WB    ..       2.02 Ang. 
PLAT934_ALERT_3_B Number of (Iobs-Icalc)/SigmaW .gt. 10 Outliers .          1      

Alert level C
PLAT223_ALERT_4_C Large Solvent/Anion  H     Ueq(max)/Ueq(min) ...        3.4 Ratio
PLAT230_ALERT_2_C Hirshfeld Test Diff for    O1B    --  C4B     ..        5.8 su   

Alert level G
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite         12      
PLAT153_ALERT_1_G The su's on the Cell Axes   are Equal ..........    0.00020 Ang. 
PLAT154_ALERT_1_G The su's on the Cell Angles are Equal ..........    0.00100 Deg. 
PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ...................          7 Perc.
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........          6      
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......         36      

   0 ALERT level A = Most likely a serious problem - resolve or explain
   2 ALERT level B = A potentially serious problem, consider carefully
   2 ALERT level C = Check. Ensure it is not caused by an omission or oversight
   6 ALERT level G = General information/check it is not something unexpected

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   3 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
   3 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check