Acta Cryst. (2006). E62, m631-m633  [ doi:10.1107/S1600536806002315 ]

Bis(1,10-phenanthroline-²N,N')(sulfato-²O,O')cobalt(II) 1,2-ethanediol solvate

K.-L. Zhong, Y.-M. Zhu and W.-J. Lu

Online 28 February 2006

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean (C-C) = 0.004 Å
• H-atom completeness 94%
• Disorder in solvent or counterion
• R factor = 0.036
• wR factor = 0.107
• Data-to-parameter ratio = 16.0

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT430_ALERT_2_B Short Inter D...A Contact  O2     ..  O3"     ..       2.76 Ang.  

Alert level C
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.98       
PLAT063_ALERT_3_C Crystal Probably too Large for Beam Size .......       0.61 mm    
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature        293 K     
PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature .        293 K     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         O1     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         S1     
PLAT243_ALERT_4_C High  'Solvent' Ueq as Compared to Neighbors for        O3'     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for         O3     
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      25.00 Perc. 
PLAT313_ALERT_2_C Oxygen with three covalent bonds (rare) ........         O3     
PLAT313_ALERT_2_C Oxygen with three covalent bonds (rare) ........        O3'     
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C13    -   C13_b  ...       1.38 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:C26 H22 Co1 N4 O6 S1
            Atom count from the _atom_site data:  C26 H20.6 Co1 N4 O6 S1
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  C26 H22 Co N4 O6 S
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C        104.00    104.00    0.00
           H         88.00     82.40    5.60
           Co         4.00      4.00    0.00
           N         16.00     16.00    0.00
           O         24.00     24.00    0.00
           S          4.00      4.00    0.00

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

   7 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   7 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
   5 ALERT type 4 Improvement, methodology, query or suggestion

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