Acta Cryst. (2006). E62, m3129-m3130  [ doi:10.1107/S1600536806044138 ]

Poly[diaquatris[(E)-4,4'-(ethene-1,2-diyl)dibenzoato]tricadmium(II)]

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

Online 31 October 2006

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean (O-C) = 0.012 Å
• Disorder in main residue
• R factor = 0.064
• wR factor = 0.215
• Data-to-parameter ratio = 21.1

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT242_ALERT_2_A Check Low       Ueq as Compared to Neighbors for        Cd1     

PLAT601_ALERT_2_A Structure Contains Solvent Accessible VOIDS of .     205.00 A   3 

Alert level B
PLAT301_ALERT_3_B Main Residue  Disorder .........................      39.00 Perc.

Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR') is < 0.90
            Tmin and Tmax reported:      0.601     0.807
            Tmin(prime) and Tmax expected:      0.682     0.799
            RR(prime) =      0.873
            Please check that your absorption correction is appropriate.
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
PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large .............       0.86      
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT220_ALERT_2_C Large Non-Solvent    O     Ueq(max)/Ueq(min) ...       2.73 Ratio
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         O1     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         O2     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         C4     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C11     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C2     

PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C9     

PLAT731_ALERT_1_C Bond    Calc   2.205(11), Rep    2.204(5) ......       2.20 su-Ra
              CD1  -O1      1.555   3.555                                      

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:C48 H34 Cd3 O14
            Atom count from the _atom_site data:  C48 H33.96 Cd3 O14
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  C48 H34 Cd3 O14
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C        144.00    144.00    0.00
           H        102.00    101.88    0.12
           Cd         9.00      9.00    0.00
           O         42.00     42.00    0.00
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    

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

   9 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  10 ALERT type 2 Indicator that the structure model may be wrong or deficient
   3 ALERT type 3 Indicator that the structure quality may be low
   0 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

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