(IUCr) Crystallography Journals Online checkcif report

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Acta Cryst. (2003). E59, o1556-o1558 [ doi:10.1107/S1600536803020750 ]

29H,31H-Tetrabenzo[b,g,l,q]porphin

S. Aramaki and J. Mizuguchi

Key indicators

Single-crystal X-ray study
T = 93 K
Mean (C-C) = 0.005 Å
R factor = 0.033
wR factor = 0.066
Data-to-parameter ratio = 10.9

checkCIF/PLATON results

No syntax errors found



Alert level A
GOODF01_ALERT_2_A  The least squares goodness of fit parameter lies
            outside the range 0.40 <> 6.00
            Goodness of fit given =      0.334
PLAT026_ALERT_3_A Ratio Observed / Unique Reflections too Low ....         21 Perc. 
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.92       

Alert level B
PLAT086_ALERT_2_B Unsatisfactory S Value (Too Low or Not Given) ..       0.33       

Alert level C
REFLT03_ALERT_3_C  Reflection count < 95% complete
           From the CIF: _diffrn_reflns_theta_max           68.23
           From the CIF: _diffrn_reflns_theta_full           0.00
           From the CIF: _reflns_number_total               2013
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         2178
           Completeness (_total/calc)             92.42%
RINTA01_ALERT_3_C  The value of Rint is greater than 0.10
            Rint given   0.111
PLAT020_ALERT_3_C The value of Rint is greater than 0.10 .........       0.11       
PLAT022_ALERT_3_C Ratio Unique / Expected Reflections too Low ....       0.92       
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          5       

   3 ALERT level A = In general: serious problem
   1 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
   2 ALERT type 2 Indicator that the structure model may be wrong or deficient
   7 ALERT type 3 Indicator that the structure quality may be low
   0 ALERT type 4 Improvement, methodology, query or suggestion