Acta Cryst. (2004). E60, m153-m155  [ doi:10.1107/S1600536803029532 ]

Bis[tris(2,2'-bipyridyl-²N,N')iron(II)] cyclo-tetravanadate decahydrate

M.-H. Huang, L.-H. Bi and S.-J. Dong

Online 10 January 2004

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean (C-C) = 0.010 Å
• H-atom completeness 71%
• Disorder in solvent or counterion
• R factor = 0.074
• wR factor = 0.211
• Data-to-parameter ratio = 15.1

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......        OW1     

PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......        OW2     

PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......        OW3     

PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......        OW4     

PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......        OW5     

Alert level B
PLAT241_ALERT_2_B Check High   U(eq) as Compared to Neighbors ....         O4     
PLAT242_ALERT_2_B Check Low    U(eq) as Compared to Neighbors ....         V1     
PLAT242_ALERT_2_B Check Low    U(eq) as Compared to Neighbors ....         V2     
PLAT430_ALERT_2_B Short Inter D...A Contact  OW1    ..  O2       =       2.70 Ang.  
PLAT430_ALERT_2_B Short Inter D...A Contact  OW1    ..  O2       =       2.70 Ang.  
PLAT430_ALERT_2_B Short Inter D...A Contact  OW2    ..  OW5      =       2.78 Ang.  
PLAT430_ALERT_2_B Short Inter D...A Contact  OW2    ..  OW2      =       2.82 Ang.  
PLAT430_ALERT_2_B Short Inter D...A Contact  OW3    ..  O6       =       2.72 Ang.  
PLAT430_ALERT_2_B Short Inter D...A Contact  OW4    ..  OW6      =       2.69 Ang.  
PLAT430_ALERT_2_B Short Inter D...A Contact  OW4    ..  OW4      =       2.81 Ang.  

Alert level C
CHEMW03_ALERT_2_C The ratio of given/expected molecular weight as
            calculated from the _atom_site* data lies outside
            the range 0.99 <> 1.01
           From the CIF: _cell_formula_units_Z                    4
           From the CIF: _chemical_formula_weight          1624.72
           TEST: Calculate formula weight from _atom_site_*
           atom     mass    num     sum
           C        12.01   60.00  720.66
           H         1.01   48.00   48.38
           N        14.01   12.00  168.08
           O        16.00   22.00  351.98
           V        50.94    4.00  203.77
           Fe       55.85    2.00  111.69
           Calculated formula weight             1604.57
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT043_ALERT_1_C Check Reported Molecular Weight ................    1624.72       
PLAT044_ALERT_1_C Calculated and Reported Dx Differ ..............          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.50 Ratio 
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT250_ALERT_2_C Large U3/U1 ratio for average U(i,j) tensor ....       2.29       
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................       8.00 Perc. 
PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...         10       
PLAT430_ALERT_2_C Short Inter D...A Contact  OW4    ..  O5       =       2.89 Ang.  
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          6       

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:C60 H68 Fe2 N12 O22 V4
            Atom count from the _atom_site data:  C60 H48 Fe2 N12 O22 V4
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  C60 H68 Fe2 N12 O22 V4
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C        240.00    240.00    0.00
           H        272.00    192.00   80.00
           Fe         8.00      8.00    0.00
           N         48.00     48.00    0.00
           O         88.00     88.00    0.00
           V         16.00     16.00    0.00

   5 ALERT level A = In general: serious problem
  10 ALERT level B = Potentially serious problem
  13 ALERT level C = Check and explain
   3 ALERT level G = General alerts; check

   8 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  19 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
   3 ALERT type 4 Improvement, methodology, query or suggestion

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