(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, o2441-o2443 [ doi:10.1107/S1600536804030235 ]

6-Methoxycarbonyl-2-methyl-1H-benzimidazol-3-ium nitrate hemihydrate

C.-F. Ding, S.-S. Zhang, X.-M. Li, H. Xu and P.-K. Ouyang

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.008 Å
R factor = 0.078
wR factor = 0.249
Data-to-parameter ratio = 12.8

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low ....         40 Perc. 
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.50 Ratio 
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C16    -   C19     ..       5.09 su    
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors  for         N5     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors  for         N6     
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          8       
PLAT380_ALERT_4_C Incorrectly Oriented X(sp2)-Methyl Moiety ......        C11     
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          2       

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

   4 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