(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, o1090-o1092 [ doi:10.1107/S1600536805008457 ]

4-Phenylpyridinium betaine of squaric acid

T. Kolev, R. Wortmann, M. Spiteller, W. S. Sheldrick and H. Mayer-Figge

Online 25 March 2005

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.003 Å
R factor = 0.043
wR factor = 0.112
Data-to-parameter ratio = 12.2

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT199_ALERT_1_C Check the Reported cell_measurement_temperature         293       
PLAT200_ALERT_1_C Check the Reported cell_ambient_temperature ....        293       
PLAT369_ALERT_2_C Long   C(sp2)-C(sp2) Bond  C1'    -   C2'    ...       1.53 Ang.  
PLAT369_ALERT_2_C Long   C(sp2)-C(sp2) Bond  C1'    -   C4'    ...       1.53 Ang.  
PLAT432_ALERT_2_C Short Inter X...Y Contact  O4'    ..  C2      ..       2.98 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H3     ..  O4'     ..       2.62 Ang.  

Alert level G
HYDTR01_ALERT_1_G  Extra text has been found in the _refine_ls_hydrogen_treatment fi
            Explanatory text should be in the _publ_section_refinement field.
            Hydrogen treatment given as constr.
            Hydrogen treatment identified as  constr

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

   3 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
   0 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion