(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2006). E62, m645-m647 [ doi:10.1107/S1600536806006659 ]

Tri-n-butyl(5-chloro-6-hydroxypyridine-3-carboxylato)tin(IV)

F.-H. Li, H.-D. Yin, G. Li and D.-Q. Wang

Online 28 February 2006

Key indicators

Single-crystal X-ray study
T = 298 K
Mean (C-C) = 0.010 Å
Disorder in main residue
R factor = 0.042
wR factor = 0.117
Data-to-parameter ratio = 16.9

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.02       
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C5     
PLAT301_ALERT_3_C Main Residue  Disorder .........................       7.00 Perc. 
PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...         10       
PLAT726_ALERT_1_C H...A   Calc     1.93000, Rep     1.95000 Dev...       0.02 Ang.  
              H1   -O2      1.555   3.556                                       

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           25.00
           From the CIF: _reflns_number_total               3815
           Count of symmetry unique reflns         2194
           Completeness (_total/calc)            173.88%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1621
           Fraction of Friedel pairs measured     0.739
           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
   2 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


checkCIF publication errors

Alert level A
PUBL022_ALERT_1_A There is a mismatched ~ on line 113
              The crystal structure of the title complex, [Sn(C~4~H~9)~3~(C~6~H~3~ClNO~3~)],
              If you require a ~ then it should be escaped
              with a \, i.e. \~
              Otherwise there must be a matching closing ~, e.g. C~2~H~4~

   1 ALERT level A = Data missing that is essential or data in wrong format
   0 ALERT level G = General alerts. Data that may be required is missing