Acta Cryst. (2006). E62, m3298-m3300  [ doi:10.1107/S1600536806047532 ]

Poly[(₂-4,4'-bipyridine)tris[₄-(E)-4,4'-(ethene-1,2-diyl)dibenzoato]zinc(II)]

H.-Y. Wang, S. Gao, J.-G. Zhao and S. W. Ng

Online 15 November 2006

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean (C-C) = 0.007 Å
• Disorder in main residue
• R factor = 0.062
• wR factor = 0.194
• Data-to-parameter ratio = 15.0

checkCIF/PLATON results

No syntax errors found




Alert level B
ABSTM02_ALERT_3_B  The ratio of expected to reported Tmax/Tmin(RR') is < 0.75
            Tmin and Tmax reported:      0.421     0.791
            Tmin(prime) and Tmax expected:      0.657     0.781
            RR(prime) =      0.633
            Please check that your absorption correction is appropriate.
PLAT061_ALERT_3_B Tmax/Tmin Range Test RR' too Large .............       0.62      
PLAT301_ALERT_3_B Main Residue  Disorder .........................      27.00 Perc.

Alert level C
PLAT031_ALERT_4_C Refined Extinction Parameter within Range ......       3.25 Sigma
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       3.00 Ratio
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        Zn1     
PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          7      

Alert level G
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:C58 H38 N2 O12 Zn3
            Atom count from the _atom_site data:  C57.92 H37.92 N2 O12 Zn3
CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected.
CELLZ01_ALERT_1_G ALERT: check formula stoichiometry or atom site occupancies.
           From the CIF: _cell_formula_units_Z    3
           From the CIF: _chemical_formula_sum  C58 H38 N2 O12 Zn3
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C        174.00    173.76    0.24
           H        114.00    113.76    0.24
           N          6.00      6.00    0.00
           O         36.00     36.00    0.00
           Zn         9.00      9.00    0.00
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    

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

   7 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
   4 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

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