Acta Cryst. (2004). E60, m1172-m1174  [ doi:10.1107/S1600536804017507 ]

cis-Bis(2,2'-bipyridine-4,4'-dicarboxylic acid-²N,N')dichlororuthenium(II) monohydrate

T. Fujihara, A. Kobayashi, M. Iwai and A. Nagasawa

Online 24 July 2004

Key indicators

• Single-crystal X-ray study
• T = 173 K
• Mean (C-C) = 0.002 Å
• H-atom completeness 89%
• Disorder in solvent or counterion
• R factor = 0.026
• wR factor = 0.073
• Data-to-parameter ratio = 15.5

checkCIF/PLATON results

No syntax errors found




Alert level C
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 .........................      50.00 Perc. 
PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) .....      >O10A     
PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) .....      <O10B     
PLAT432_ALERT_2_C Short Inter X...Y Contact  Cl1    ..  C7      ..       3.22 Ang.  
PLAT432_ALERT_2_C Short Inter X...Y Contact  O2     ..  C11     ..       2.98 Ang.  
PLAT432_ALERT_2_C Short Inter X...Y Contact  C22    ..  O10B    ..       3.00 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:C24 H18 Cl2 N4 O9 Ru1
            Atom count from the _atom_site data:  C24 H16 Cl2 N4 O9 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    4
           From the CIF: _chemical_formula_sum  C24 H18 Cl2 N4 O9 Ru
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C         96.00     96.00    0.00
           H         72.00     64.00    8.00
           Cl         8.00      8.00    0.00
           N         16.00     16.00    0.00
           O         36.00     36.00    0.00
           Ru         4.00      4.00    0.00

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   9 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
   6 ALERT type 2 Indicator that the structure model may be wrong or deficient
   0 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion

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