Acta Cryst. (2004). E60, m527-m529  [ doi:10.1107/S1600536804007512 ]

catena-Poly[[bis(pyridine-N)cobalt(II)]--oxalato] 0.25-hydrate]

M. Vinodu and I. Goldberg

Online 9 April 2004

Key indicators

• Single-crystal X-ray study
• T = 110 K
• H-atom completeness 96%
• R factor = 0.039
• wR factor = 0.115
• Data-to-parameter ratio = 15.8

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT369_ALERT_2_B Long   C(sp2)-C(sp2) Bond  C7     -   C7_a   ...       1.57 Ang.  

Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.97       
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)...          ?
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      25.00 Perc. 
PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) .....       <O20     
PLAT369_ALERT_2_C Long   C(sp2)-C(sp2) Bond  C6     -   C6_b   ...       1.56 Ang.  

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:C12 H10.5 Co1 N2 O4.25
            Atom count from the _atom_site data:  C12 H10 Co1 N2 O4.25
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    4
           From the CIF: _chemical_formula_sum  C12 H10.5 Co N2 O4.25
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C         48.00     48.00    0.00
           H         42.00     40.00    2.00
           Co         4.00      4.00    0.00
           N          8.00      8.00    0.00
           O         17.00     17.00    0.00

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

   5 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   4 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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