(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, o1856-o1858 [ doi:10.1107/S1600536804023281 ]

Benzimidazolium hydrogen bis(3-carboxyphenoxyacetate)

S. Gao, L.-H. Huo, C.-S. Gu, H. Zhao and S. W. Ng

Online 25 September 2004

Key indicators

Single-crystal X-ray study
T = 295 K
Mean (C-C) = 0.005 Å
R factor = 0.069
wR factor = 0.196
Data-to-parameter ratio = 14.5

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT355_ALERT_3_A Long    O-H Bond (0.82A)   O2     -   H2O    ...       1.24 Ang.

Author Response: The significance of the "acid hydrogen" is discussed in the text.


Alert level B
PLAT420_ALERT_2_B D-H Without Acceptor       O2     -   H2O    ...          ?       
PLAT432_ALERT_2_B Short Inter X...Y Contact  O5     ..  C1      ..       2.89 Ang.  

Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR') is < 0.90
            Tmin and Tmax reported:      0.844     0.977
            Tmin' and Tmax expected:      0.953     0.977
            RR' =      0.885
            Please check that your absorption correction is appropriate.
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large .............       0.88       
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.41       
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          5       
PLAT731_ALERT_1_C Bond    Calc     0.85(3), Rep   0.850(10) ......       3.00 su-Rat
              N1   -H1N     1.555   1.555                                       
PLAT735_ALERT_1_C D-H     Calc     0.85(3), Rep   0.850(10) ......       3.00 su-Rat
              N1   -H1N     1.555   1.555                                       
PLAT735_ALERT_1_C D-H     Calc     0.85(3), Rep   0.850(10) ......       3.00 su-Rat
              N1   -H1N     1.555   1.555                                       
PLAT751_ALERT_4_C Bond    Calc     1.24245, Rep    1.242(2) ......  Senseless su    
              O2   -H2O     1.555   1.555                                       
PLAT752_ALERT_4_C Angle   Calc      116.46, Rep    116.5(2) ......  Senseless su    
              C5   -O2   -H2O     1.555   1.555   1.555                         
PLAT753_ALERT_4_C Torsion Calc     -177.67, Rep   -177.7(3) ......  Senseless su    
              H2O -O2  -C5  -O1     1.555   1.555   1.555   1.555               
PLAT753_ALERT_4_C Torsion Calc        1.34, Rep      1.3(4) ......  Senseless su    
              H2O -O2  -C5  -C6     1.555   1.555   1.555   1.555               
PLAT755_ALERT_4_C D-H     Calc     1.24245, Rep    1.242(2) ......  Senseless su    
              O2   -H2O     1.555   1.555                                       
PLAT756_ALERT_4_C H...A   Calc     1.24245, Rep    1.242(2) ......  Senseless su    
              H2O  -O2      1.555   5.666                                       

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:   C25 H22 N2 O10
            Atom count from _chemical_formula_moiety:C16 H16 N2 O5

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

   5 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
   4 ALERT type 3 Indicator that the structure quality may be low
   6 ALERT type 4 Improvement, methodology, query or suggestion