Acta Cryst. (2006). E62, m699-m701  [ doi:10.1107/S1600536806006921 ]

cis-Aquabis[bis(diphenylphosphino)ethane-₂P,P']chlororuthenium(II) hexafluorophosphate dichloromethane sesquisolvate hemihydrate

L. Russo, J. Figueira, J. Rodrigues and K. Rissanen

Online 8 March 2006

Key indicators

• Single-crystal X-ray study
• T = 173 K
• Mean (C-C) = 0.011 Å
• H-atom completeness 99%
• Disorder in solvent or counterion
• R factor = 0.067
• wR factor = 0.140
• Data-to-parameter ratio = 13.6

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT420_ALERT_2_B D-H Without Acceptor       O1     -   H1A    ...          ?       
PLAT420_ALERT_2_B D-H Without Acceptor       O1     -   H2A    ...          ?       
PLAT731_ALERT_1_B Bond    Calc    0.90(12), Rep     0.91(2) ......       6.00 su-Rat
              O1   -H1A     1.555   1.555                                       

Alert level C
RINTA01_ALERT_3_C  The value of Rint is greater than 0.10
            Rint given   0.129
PLAT020_ALERT_3_C The value of Rint is greater than 0.10 .........       0.13       
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings 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 .......          ?
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.95 Ratio 
PLAT243_ALERT_4_C High  'Solvent' Ueq as Compared to Neighbors for       Cl2A     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for       Cl1B     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for       C59B     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        P61     
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      29.00 Perc. 
PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...         11       

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:   C53.5 H54 Cl4 F6 O1.5 P5 Ru
            Atom count from _chemical_formula_moiety:C27.5 H30 Cl4 F1 O1.5 P3
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:C53.5 H54 Cl4 F6 O1.5 P5 Ru1
            Atom count from the _atom_site data:  C53.5 H53 Cl4 F6 O1.5 P5 Ru1
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    8
           From the CIF: _chemical_formula_sum  C53.50 H54 Cl4 F6 O1.50 P5 Ru
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C        428.00    428.00    0.00
           H        432.00    424.00    8.00
           Cl        32.00     32.00    0.00
           F         48.00     48.00    0.00
           O         12.00     12.00    0.00
           P         40.00     40.00    0.00
           Ru         8.00      8.00    0.00

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

   8 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
   3 ALERT type 3 Indicator that the structure quality may be low
   6 ALERT type 4 Improvement, methodology, query or suggestion

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