(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2011). E67, o2021-o2022 [ doi:10.1107/S1600536811027164 ]

4-(1H-Benzimidazol-2-ylmethoxy)-3-methoxybenzaldehyde tetrahydrate

J. P. Jasinski, J. A. Golen, S. Samshuddin, B. Narayana and H. S. Yathirajan

Online 13 July 2011

Key indicators

Single-crystal X-ray study
T = 173 K
Mean (C-C) = 0.002 Å
Disorder in main residue
R factor = 0.049
wR factor = 0.152
Data-to-parameter ratio = 16.6

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT230_ALERT_2_B Hirshfeld Test Diff for    C12    --  C16     ..        9.8 su   

Alert level C
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C12    --  C16A    ..        6.7 su   
PLAT417_ALERT_2_C Short Inter D-H..H-D       H1N    ..  H6WB    ..       2.11 Ang. 
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          5      
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600          5      
PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF ....          2      

Alert level G
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite         19      
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ....          ?
PLAT301_ALERT_3_G Note: Main Residue  Disorder ...................         10 Perc.
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........          8      
PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd.  #          5      
              H2 O                                                             
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......         17      

   0 ALERT level A = Most likely a serious problem - resolve or explain
   1 ALERT level B = A potentially serious problem, consider carefully
   5 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

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