(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2012). E68, o1236 [ doi:10.1107/S1600536812012792 ]

4-[(2'-Cyanobiphenyl-4-yl)methyl]morpholin-4-ium perchlorate

H.-Y. Ou-Yang

Online 31 March 2012

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.005 Å
R factor = 0.070
wR factor = 0.202
Data-to-parameter ratio = 17.8

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds ...............     0.0049 Ang  
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          5      
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600          2      
PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF ....          1      

Alert level G
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite          2      
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ....          ?
PLAT007_ALERT_5_G Note: Number of Unrefined D-H Atoms ............          1      
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported   _diffrn_ambient_temperature        293 K    
PLAT371_ALERT_2_G Long   C(sp2)-C(sp1) Bond  C17    -   C18    ...       1.43 Ang. 
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         11     
            N2  -C18 -C17 -C16   -35.00 18.00   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         12     
            N2  -C18 -C17 -C12   146.00 18.00   1.555   1.555   1.555   1.555  
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          1      

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

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   2 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
   3 ALERT type 4 Improvement, methodology, query or suggestion
   2 ALERT type 5 Informative message, check