(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2012). E68, o43 [ doi:10.1107/S1600536811051506 ]

2',6'-Bis(4-carboxyphenyl)-4,4'-bipyridin-1-ium nitrate 0.25-hydrate

Y. Li, H. Zang and G. Su

Online 7 December 2011

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.003 Å
Disorder in solvent or counterion
R factor = 0.050
wR factor = 0.150
Data-to-parameter ratio = 13.2

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings  Differ          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.25 Ratio
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          1      
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600          2      

Alert level G
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ....          ?
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported   _diffrn_ambient_temperature        293 K    
PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ...................          6 Perc.
PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd.  #          2      
              N O3                                                             

   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
   5 ALERT level G = General information/check it is not something unexpected

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