(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2010). E66, o614 [ doi:10.1107/S1600536810004654 ]

2,6-Diethylanilinium perchlorate

W. Smirani Sta, M. Rzaigui and S. S. Al-Deyab

Online 13 February 2010

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.006 Å
Disorder in main residue
R factor = 0.089
wR factor = 0.278
Data-to-parameter ratio = 39.3

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT026_ALERT_3_A Ratio Observed / Unique Reflections too Low ....         25 Perc.

Author Response: This result may be due to of the bad quality of the crystal and the low intensities of measured reflections.



Alert level B
PLAT230_ALERT_2_B Hirshfeld Test Diff for    C19    --  C20     ..       7.23 su   
PLAT414_ALERT_2_B Short Intra D-H..H-X       H1B    ..  H7A1    ..       1.85 Ang. 

Alert level C
RFACR01_ALERT_3_C  The value of the weighted R factor is > 0.25
            Weighted R factor given   0.278
PLAT084_ALERT_2_C High R2 Value ..................................       0.28      
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..          6      
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C1     -   C6     ...       1.39 Ang. 
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C5     -   C6     ...       1.39 Ang. 
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          4      
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600         13      
PLAT234_ALERT_4_C Large Hirshfeld Difference C7B    --  C8B     ..       0.20 Ang. 
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600          7      

Alert level G
PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large..       0.11      
PLAT301_ALERT_3_G Note: Main Residue  Disorder ...................       6.00 Perc.
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported   _diffrn_ambient_temperature        293 K    
PLAT380_ALERT_4_G Check Incorrectly? Oriented X(sp2)-Methyl Moiety         N1     
PLAT380_ALERT_4_G Check Incorrectly? Oriented X(sp2)-Methyl Moiety         N2     
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........         10      
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ......      21.40 Deg. 
              C7B  -C6   -C7A     1.555   1.555   1.555                        

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

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