(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2008). E64, m1503 [ doi:10.1107/S1600536808033783 ]

Bis(5-bromopyridine-2-carboxylato-O)triphenylantimony(V)

L. Quan, H. Yin and D. Wang

Key indicators

Single-crystal X-ray study
T = 298 K
Mean (C-C) = 0.019 Å
R factor = 0.060
wR factor = 0.166
Data-to-parameter ratio = 14.4

checkCIF/PLATON results

No syntax errors found




Alert level C
            Value of measurement temperature given =   298.000
            Value of melting point given =     0.000
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C5     
PLAT331_ALERT_2_C Small Average Phenyl C-C Dist.   C13    -C14_a         1.37 Ang. 
PLAT342_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ...         19      
PLAT369_ALERT_2_C Long   C(sp2)-C(sp2) Bond  C1     -   C2     ...       1.53 Ang. 

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           26.00
           From the CIF: _reflns_number_total               2564
           Count of symmetry unique reflns         1392
           Completeness (_total/calc)            184.20%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1172
           Fraction of Friedel pairs measured     0.842
           Are heavy atom types Z>Si present        yes

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   4 ALERT level C = Check and explain
   1 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
   1 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