(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2008). E64, m1324 [ doi:10.1107/S1600536808030468 ]

catena-Poly[[dipyridinemercury(II)]--5-amino-2,4,6-triiodoisophthalato]

Y. Zhang, J. Zhao, G. Tang and Z. Jiang

Key indicators

Single-crystal X-ray study
T = 296 K
Mean (C-C) = 0.014 Å
R factor = 0.035
wR factor = 0.068
Data-to-parameter ratio = 16.8

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.28 Ratio
PLAT342_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ...         14      

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           25.99
           From the CIF: _reflns_number_total               2251
           Count of symmetry unique reflns         1354
           Completeness (_total/calc)            166.25%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured       897
           Fraction of Friedel pairs measured     0.662
           Are heavy atom types Z>Si present        yes
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......         57      

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

   0 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
   2 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check