Acta Cryst. (2007). E63, o4101  [ doi:10.1107/S1600536807045205 ]

Tetraammonium benzene-1,2,4,5-tetracarboxylate dihydrate

G. Dutkiewicz, T. Borowiak, M. Pietraszkiewicz and O. Pietraszkiewicz

Key indicators

• Single-crystal X-ray study
• T = 130 K
• Mean (C-C) = 0.002 Å
• R factor = 0.026
• wR factor = 0.076
• Data-to-parameter ratio = 7.4

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT113_ALERT_2_A ADDSYM Suggests Possible Pseudo/New Spacegroup .       C2/m     

Alert level B
PLAT111_ALERT_2_B ADDSYM Detects (Pseudo) Centre of Symmetry .....        100 PerFi

Alert level C
STRVA01_ALERT_4_C           Flack test results are meaningless.
           From the CIF: _refine_ls_abs_structure_Flack    0.100
           From the CIF: _refine_ls_abs_structure_Flack_su    1.200
PLAT032_ALERT_4_C Std. Uncertainty in Flack Parameter too High ...       1.20      
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.99      
PLAT089_ALERT_3_C Poor Data / Parameter Ratio (Zmax .LT. 18) .....       7.40      
PLAT353_ALERT_3_C Long    N-H Bond (0.87A)   N2     -   H21    ...       1.04 Ang. 

Alert level G
ABSTM02_ALERT_3_G  When printed, the submitted absorption T values will be
            replaced by the scaled T values. Since the ratio of scaled T's
            is identical to the ratio of reported T values, the scaling
            does not imply a change to the absorption corrections used in
            the study.
            Ratio of Tmax expected/reported      0.987
            Tmax scaled      0.987 Tmin scaled      0.959
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
            correct. If it is not, please give the correct count in the
            _publ_section_exptl_refinement section of the submitted CIF.
           From the CIF: _diffrn_reflns_theta_max           29.09
           From the CIF: _reflns_number_total               1088
           Count of symmetry unique reflns         1161
           Completeness (_total/calc)             93.71%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured         0
           Fraction of Friedel pairs measured     0.000
           Are heavy atom types Z>Si present         no
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          1      

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

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

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