Acta Cryst. (2006). E62, m3249-m3250  [ doi:10.1107/S1600536806046241 ]

Bis(-4-formylbenzoato)-³O,O':O';³O:O,O'-bis[(4-formylbenzoato-²O,O')(imidazole-N)cadmium(II)] dihydrate

Z.-P. Deng, S. Gao and S. W. Ng

Online 8 November 2006

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean (C-C) = 0.005 Å
• H-atom completeness 91%
• Disorder in main residue
• R factor = 0.033
• wR factor = 0.102
• Data-to-parameter ratio = 16.9

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT430_ALERT_2_A Short Inter D...A Contact  O1W'   ..  O1W"    ..       1.91 Ang. 

Alert level B
PLAT430_ALERT_2_B Short Inter D...A Contact  O2     ..  O1W"    ..       2.80 Ang. 

PLAT430_ALERT_2_B Short Inter D...A Contact  O5     ..  O1W     ..       2.83 Ang. 

PLAT430_ALERT_2_B Short Inter D...A Contact  O5     ..  O1W'    ..       2.84 Ang. 

PLAT430_ALERT_2_B Short Inter D...A Contact  O1W'   ..  O1W     ..       2.83 Ang. 

PLAT430_ALERT_2_B Short Inter D...A Contact  O1W    ..  O1W"    ..       2.72 Ang. 

PLAT432_ALERT_2_B Short Inter X...Y Contact  C21'   ..  O1W'    ..       2.89 Ang. 

Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR') is < 0.90
            Tmin and Tmax reported:      0.558     0.846
            Tmin(prime) and Tmax expected:      0.701     0.841
            RR(prime) =      0.791
            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 ....          ?
PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large .............       0.78      
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
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         O5     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         N4     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        N4'     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        Cd1     
PLAT301_ALERT_3_C Main Residue  Disorder .........................      15.00 Perc.
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      33.00 Perc.
PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) .....      <O1W"     
PLAT430_ALERT_2_C Short Inter D...A Contact  O2     ..  O1W'    ..       2.89 Ang. 

PLAT432_ALERT_2_C Short Inter X...Y Contact  C21'   ..  O1W"    ..       2.97 Ang. 
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          3      

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:C44 H40 Cd2 N8 O14
            Atom count from the _atom_site data:  C44 H36 Cd2 N8 O13.98
CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected.
CELLZ01_ALERT_1_G WARNING: H atoms missing from atom site list. Is this intentional?
           From the CIF: _cell_formula_units_Z    2
           From the CIF: _chemical_formula_sum  C44 H40 Cd2 N8 O14
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C         88.00     88.00    0.00
           H         80.00     72.00    8.00
           Cd         4.00      4.00    0.00
           N         16.00     16.00    0.00
           O         28.00     27.96    0.04
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    

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

   6 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  16 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
   2 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

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