(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, o1973-o1975 [ doi:10.1107/S1600536805016867 ]

5,10,15,20-Tetrakis(4-pyridyl)porphyrin tris(acetic acid) clathrate

S. George and I. Goldberg

Online 10 June 2005

Key indicators

Single-crystal X-ray study
T = 110 K
Mean (C-C) = 0.002 Å
R factor = 0.047
wR factor = 0.134
Data-to-parameter ratio = 16.0

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT355_ALERT_3_C Long    O-H Bond (0.82A)   O49    -   H49    ...       1.06 Ang.  
PLAT355_ALERT_3_C Long    O-H Bond (0.82A)   O53    -   H53    ...       1.03 Ang.  
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2       
              C2 H4 O2                                                          
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          3       
              C2 H4 O2                                                          
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          4       
              C2 H4 O2                                                          

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

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