(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2010). E66, o2695 [ doi:10.1107/S1600536810038432 ]

4-Benzyl-4-methylmorpholinium hexafluorophosphate

Q. Su, H.-J. Zang, T. Xu and Y.-L. Ren

Online 30 September 2010

Key indicators

Single-crystal X-ray study
T = 113 K
Mean (C-C) = 0.003 Å
Disorder in main residue
R factor = 0.049
wR factor = 0.114
Data-to-parameter ratio = 15.9

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         P2     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         P1     
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600          8      
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600         71      

Alert level G
PLAT301_ALERT_3_G Note: Main Residue  Disorder ...................      13.00 Perc.
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......         84      
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ......      18.20 Deg. 
              F9   -P2   -F9'     1.555   1.555   1.555                        
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ......      26.50 Deg. 
              F11  -P2   -F11'    1.555   1.555   1.555                        
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ......      21.10 Deg. 
              F10  -P2   -F10'    1.555   1.555   1.555                        
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ......       8.30 Deg. 
              F7   -P2   -F7'     1.555   1.555   1.555                        
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ......      23.80 Deg. 
              F8'  -P2   -F8      1.555   1.555   1.555                        
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ......       2.40 Deg. 
              F12' -P2   -F12     1.555   1.555   1.555                        

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

   0 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
   3 ALERT type 3 Indicator that the structure quality may be low
   8 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check