(IUCr) Crystallography Journals Online checkcif report

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Acta Cryst. (2012). E68, o1079 [ doi:10.1107/S1600536812010707 ]

N'-(5-Chloro-2-hydroxybenzylidene)-4-methoxybenzohydrazide

Y. Tan

Online 17 March 2012

Key indicators

Single-crystal X-ray study
T = 298 K
Mean (C-C) = 0.004 Å
R factor = 0.038
wR factor = 0.105
Data-to-parameter ratio = 9.6

checkCIF/PLATON results

No syntax errors found



Alert level A
THETM01_ALERT_3_A  The value of sine(theta_max)/wavelength is less than 0.550
            Calculated sin(theta_max)/wavelength =    0.5421

Author Response: Crystals were very small and weakly diffracting with no useful data observed beyond theta = 22.66\%.

PLAT023_ALERT_3_A Resolution (too) Low [sin(theta)/Lambda < 0.6]..      22.66 Deg.

Author Response: Crystals were very small and weakly diffracting with no useful data observed beyond theta = 22.66\%.


Alert level C
REFNR01_ALERT_3_C  Ratio of reflections to parameters is < 10 for a
            centrosymmetric structure
            sine(theta)/lambda                0.5421
            Proportion of unique data used    1.0000
            Ratio reflections to parameters   9.6452
PLAT088_ALERT_3_C Poor Data / Parameter Ratio ....................       9.65      
PLAT230_ALERT_2_C Hirshfeld Test Diff for    O1     --  C2      ..        6.0 su   
PLAT230_ALERT_2_C Hirshfeld Test Diff for    Cl2    --  C20     ..        6.5 su   
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C18     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C20     
PLAT334_ALERT_2_C Small Average Benzene  C-C Dist. C1     -C6            1.37 Ang. 
PLAT334_ALERT_2_C Small Average Benzene  C-C Dist. C9     -C14           1.37 Ang. 
PLAT334_ALERT_2_C Small Average Benzene  C-C Dist. C16    -C21           1.37 Ang. 
PLAT334_ALERT_2_C Small Average Benzene  C-C Dist. C24    -C29           1.37 Ang. 
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds ...............     0.0041 Ang  
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          1      
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.542         36      

Alert level G
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite          4      
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ....          ?
PLAT007_ALERT_5_G Note: Number of Unrefined D-H Atoms ............          2      
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          2      
PLAT909_ALERT_3_G Percentage of Observed Data at Theta(Max) still          38 Perc.

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

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