(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2011). E67, o1061 [ doi:10.1107/S160053681101186X ]

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

X. Li, X. Huang and K. Li

Online 7 April 2011

Key indicators

Single-crystal X-ray study
T = 298 K
Mean (C-C) = 0.003 Å
R factor = 0.067
wR factor = 0.202
Data-to-parameter ratio = 17.1

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of          B1     
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          3      
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600         41      
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600         20      
PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF ....         15      

Alert level G
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite          2      
PLAT072_ALERT_2_G SHELXL First  Parameter in WGHT Unusually Large.       0.10      
PLAT371_ALERT_2_G Long   C(sp2)-C(sp1) Bond  C1     -   C2     ...       1.44 Ang. 
PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd.  #          2      
              B F4                                                             
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
   5 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
   3 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
   0 ALERT type 5 Informative message, check