(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, m664-m667 [ doi:10.1107/S1600536804009523 ]

Bis[-3-(N'-methyl-4,4'-bipyridinium-1-yl)propionamidato]bis[cis-diammineplatinum(II)] hexaperchlorate dihydrate: a head-to-tail isomer

K. Sakai, Y. Yokoyama, H. Hama, K. Kato, Y. Ikuta, T. Tsubomura and T. Tanase

Online 30 April 2004

Key indicators

Single-crystal X-ray study
T = 296 K
Mean (C-C) = 0.021 Å
Disorder in solvent or counterion
R factor = 0.060
wR factor = 0.121
Data-to-parameter ratio = 18.5

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......        O28

Author Response: Water H atoms were not located. There is no sufficient experimental data given for the hydrogen atoms in cases where heavy atoms are involved, as in the present case. Although there is the method of Nardelli to locate such H atoms based on the pure calculations. But we usually do not rely on that method, and do not locate them.


Alert level B
PLAT026_ALERT_3_B Ratio Observed / Unique Reflections too Low ....         30 Perc. 
PLAT342_ALERT_3_B Low Bond Precision on C-C bonds (x 1000) Ang ...         21       
PLAT430_ALERT_2_B Short Inter D...A Contact  O13A   ..  O16B    ..       2.71 Ang.  
PLAT430_ALERT_2_B Short Inter D...A Contact  O7A    ..  O7A     ..       2.80 Ang.  
PLAT430_ALERT_2_B Short Inter D...A Contact  O18B   ..  O18B    ..       2.77 Ang.  
PLAT432_ALERT_2_B Short Inter X...Y Contact  C12    ..  O10A    ..       2.91 Ang.  

Alert level C
GOODF01_ALERT_2_C  The least squares goodness of fit parameter lies
            outside the range 0.80 <> 2.00
            Goodness of fit given =      0.791
RINTA01_ALERT_3_C  The value of Rint is greater than 0.10
            Rint given   0.122
PLAT020_ALERT_3_C The value of Rint is greater than 0.10 .........       0.12       
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)...          ?
PLAT202_ALERT_3_C Isotropic non-H Atoms in Anion/Solvent .........         16       
PLAT213_ALERT_2_C Atom C14     has ADP max/min Ratio .............       3.10 prolat
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.40 Ratio 
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.09 Ratio 
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....         O1     
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....         C4     
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....         C8     
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....        C21     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        C20     
PLAT244_ALERT_4_C Low Solvent  U(eq) as Compared to Neighbors ....        Cl2     
PLAT244_ALERT_4_C Low Solvent  U(eq) as Compared to Neighbors ....        Cl3     
PLAT244_ALERT_4_C Low Solvent  U(eq) as Compared to Neighbors ....        Cl4     
PLAT244_ALERT_4_C Low Solvent  U(eq) as Compared to Neighbors ....        Cl5     
PLAT244_ALERT_4_C Low Solvent  U(eq) as Compared to Neighbors ....        Cl1     
PLAT244_ALERT_4_C Low Solvent  U(eq) as Compared to Neighbors ....        Cl6     
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      34.00 Perc. 
PLAT432_ALERT_2_C Short Inter X...Y Contact  O26    ..  C25     ..       2.97 Ang.  
PLAT432_ALERT_2_C Short Inter X...Y Contact  C13    ..  O10A    ..       2.99 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H7C    ..  O13B    ..       2.64 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:C28 H48 Cl6 N10 O28 Pt2
            Atom count from the _atom_site data:  C28 H44 Cl6 N10 O27.5 Pt2
CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected.
CELLZ01_ALERT_1_G ALERT: Large difference may be due to a
            symmetry error - see SYMMG tests
           From the CIF: _cell_formula_units_Z    2
           From the CIF: _chemical_formula_sum  C28 H48 Cl6 N10 O28 Pt2
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C         56.00     56.00    0.00
           H         96.00     88.00    8.00
           Cl        12.00     12.00    0.00
           N         20.00     20.00    0.00
           O         56.00     55.00    1.00
           Pt         4.00      4.00    0.00

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

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