(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, o1087-o1089 [ doi:10.1107/S1600536805007038 ]

2-Iodoaniline at 100 K

A. Parkin, C. K. Spanswick, C. R. Pulham and C. C. Wilson

Online 25 March 2005

Key indicators

Single-crystal X-ray study
T = 100 K
Mean (C-C) = 0.013 Å
R factor = 0.048
wR factor = 0.124
Data-to-parameter ratio = 27.2

checkCIF/PLATON results

No syntax errors found




Alert level C
RINTA01_ALERT_3_C  The value of Rint is greater than 0.10
            Rint given   0.104
PLAT020_ALERT_3_C The value of Rint is greater than 0.10 .........       0.10       
PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...         13       
PLAT731_ALERT_1_C Bond    Calc    0.90(13), Rep     0.90(5) ......       2.60 su-Rat
              N1   -H11     1.555   1.555                                       
PLAT731_ALERT_1_C Bond    Calc    0.89(11), Rep     0.89(5) ......       2.20 su-Rat
              N1   -H12     1.555   1.555                                       

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           31.90
           From the CIF: _reflns_number_total               2174
           Count of symmetry unique reflns         1148
           Completeness (_total/calc)            189.37%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1026
           Fraction of Friedel pairs measured     0.894
           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

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