(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2008). E64, o2318 [ doi:10.1107/S1600536808036398 ]

tert-Butylammonium 2,3,4,5-tetrachloro-6-methoxycarbonylbenzoate

J. Li, Z.-P. Liang, C.-H. Lin and X.-S. Tai

Key indicators

Single-crystal X-ray study
T = 298 K
Mean (C-C) = 0.005 Å
R factor = 0.044
wR factor = 0.116
Data-to-parameter ratio = 13.6

checkCIF/PLATON results

No syntax errors found




Alert level C
            Value of measurement temperature given =   298.000
            Value of melting point given =     0.000
PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ...          6      
PLAT369_ALERT_2_C Long   C(sp2)-C(sp2) Bond  C2     -   C8     ...       1.53 Ang. 
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.98      
PLAT850_ALERT_4_C Check Flack Parameter Exact Value 0.00 and su ..       0.09      

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           25.01
           From the CIF: _reflns_number_total               2790
           Count of symmetry unique reflns         1652
           Completeness (_total/calc)            168.89%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1138
           Fraction of Friedel pairs measured     0.689
           Are heavy atom types Z>Si present        yes

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

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   1 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
   0 ALERT type 5 Informative message, check