(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2009). E65, o2333 [ doi:10.1107/S1600536809034448 ]

1,10-Phenanthrolin-1-ium 2-carboxy-4,5-dichlorobenzoate

G. Smith, U. D. Wermuth and J. M. White

Online 5 September 2009

Key indicators

Single-crystal X-ray study
T = 130 K
Mean (C-C) = 0.003 Å
R factor = 0.032
wR factor = 0.085
Data-to-parameter ratio = 14.3

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT369_ALERT_2_C Long   C(sp2)-C(sp2) Bond  C1     -   C11    ...       1.54 Ang. 
PLAT369_ALERT_2_C Long   C(sp2)-C(sp2) Bond  C2     -   C21    ...       1.54 Ang. 
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2      
              C8 H3 Cl2 O4                                                     

Alert level G
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
            correct. If it is not, please give the correct count in the
            _publ_section_exptl_refinement section of the submitted CIF.
           From the CIF: _diffrn_reflns_theta_max           27.59
           From the CIF: _reflns_number_total               3734
           Count of symmetry unique reflns         2170
           Completeness (_total/calc)            172.07%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1564
           Fraction of Friedel pairs measured     0.721
           Are heavy atom types Z>Si present        yes
PLAT333_ALERT_2_G Check Large Av C6-Ring C-C Dist. C5A    -C13A          1.42 Ang. 
PLAT850_ALERT_4_G Check Flack Parameter Exact Value 0.00 and su ..       0.04      

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

   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
   0 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