Acta Cryst. (2003). E59, m867-m869  [ doi:10.1107/S1600536803019445 ]

Hexaaquacobalt(II) (₂-triethylenetetraminehexaacetato)diaquadicobalt(II) tetrahydrate

L.-J. Song, J. Zhang, Z.-R. Tang, W.-G. Wang and Z.-F. Ju

Online 11 September 2003

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean (C-C) = 0.008 Å
• R factor = 0.054
• wR factor = 0.127
• Data-to-parameter ratio = 11.6

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.99       
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT244_ALERT_4_C Low Solvent  U(eq) as Compared to Neighbors ....        Co2     
PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          8       
PLAT731_ALERT_1_C Bond    Calc     0.83(6), Rep     0.83(2) ......       3.00 su-Rat
              O10  -H10A    1.555   1.555                                       
PLAT731_ALERT_1_C Bond    Calc     0.90(6), Rep     0.90(2) ......       3.00 su-Rat
              O8   -H8C     1.555   1.555                                       
PLAT735_ALERT_1_C D-H     Calc     0.90(6), Rep     0.90(2) ......       3.00 su-Rat
              O8   -H8C     1.555   1.555                                       
PLAT736_ALERT_1_C H...A   Calc     2.06(5), Rep     2.06(2) ......       2.50 su-Rat
              H8C  -O2      1.555   1.655                                       
PLAT764_ALERT_4_C Overcomplete CIF Bond list Detected (Rep/Expd) .       1.21 Ratio 
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......       8.00 Deg.  
              O1   -O11  -H11A    1.645   1.555   1.555                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......       7.00 Deg.  
              O6   -O10  -H10B    2.786   1.555   1.555                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......       5.00 Deg.  
              O1   -O9   -H9C     1.655   1.555   1.555                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......       3.00 Deg.  
              O11  -O9   -H9D     2.786   1.555   1.555                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......       5.00 Deg.  
              O2   -O8   -H8C     1.655   1.555   1.555                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......       4.00 Deg.  
              O3   -O12  -H12A    1.645   1.555   1.555                         
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1       
              C18 H28 Co2 N4 O14                                                
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2       
              H12 Co O6                                                         
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          3       
              H2 O                                                              
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          4       
              H2 O                                                              

Alert level G
FORMU01_ALERT_1_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and _chemical_formula_moiety. This is
            usually due to the moiety formula being in the wrong format.
            Atom count from _chemical_formula_sum:   C18 H48 Co3 N4 O24
            Atom count from _chemical_formula_moiety:C18 H36 Co2 N4 O18

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

   6 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   6 ALERT type 2 Indicator that the structure model may be wrong or deficient
   2 ALERT type 3 Indicator that the structure quality may be low
   6 ALERT type 4 Improvement, methodology, query or suggestion

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