Acta Cryst. (2004). E60, m166-m168  [ doi:10.1107/S1600536804000509 ]

Bis[-2-benz(oxa/thia)zolyl-2-phenolato-³N,O:O]bis{bis[2-benz(oxa/thia)zolyl-2-phenolato-²N,O]zinc(II)}

Y.-P. Tong, X.-M. Chen and S. W. Ng

Online 17 January 2004

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean (C-C) = 0.006 Å
• R factor = 0.047
• wR factor = 0.115
• Data-to-parameter ratio = 13.8

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT077_ALERT_4_C Unitcell contains non-integer number of atoms ..          ?
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.18 Ratio 
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....        C10     
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....        C22     
PLAT301_ALERT_3_C Main Residue  Disorder .........................       6.00 Perc. 
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C8     -   C9       =       1.34 Ang.  
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C8     -   C13      =       1.36 Ang.  
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C21    -   C22      =       1.34 Ang.  
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C21    -   C26      =       1.35 Ang.  

Alert level G
FORMU01_ALERT_1_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and _chemical_formula_moiety. This is
            usually due to the moiety formula being in the wrong format.
            Atom count from _chemical_formula_sum:   C52 H32 N4 O6.67 S1.33 Zn2
            Atom count from _chemical_formula_moiety:C520 H320 N40 O66.8 S13.2
FORMU01_ALERT_2_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and the formula from the _atom_site* data.
            Atom count from _chemical_formula_sum:C52 H32 N4 O6.67 S1.33 Zn2
            Atom count from the _atom_site data:  C52 H32 N4 O6.68 S1.32 Zn2

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

   5 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   8 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

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