(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]
Acta Cryst. (2004). E60, m473-m476 [ doi:10.1107/S1600536804006877 ]
Di--2-aminopyridinato-bis[(2,2'-bipyridine)platinum(II)] dinitrate tetrahydrate as a head-to-tail isomer

M. Mizota and K. Sakai

Online 27 March 2004
Key indicators

Single-crystal X-ray study
T = 296 K
Mean (C-C) = 0.019 Å
H-atom completeness 87%
Disorder in solvent or counterion
R factor = 0.051
wR factor = 0.135
Data-to-parameter ratio = 16.9
checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT430_ALERT_2_A Short Inter D...A Contact  O9     ..  O12A    ..       2.22 Ang.  
PLAT430_ALERT_2_A Short Inter D...A Contact  O9     ..  O12B    ..       2.45 Ang.  
PLAT430_ALERT_2_A Short Inter D...A Contact  O10    ..  O11A    ..       2.32 Ang.  
PLAT430_ALERT_2_A Short Inter D...A Contact  O10    ..  O13A    ..       2.41 Ang.  
PLAT430_ALERT_2_A Short Inter D...A Contact  O11B   ..  O13A    ..       2.40 Ang.  

Alert level B
PLAT430_ALERT_2_B Short Inter D...A Contact  O3A    ..  O8A     ..       2.75 Ang.  
PLAT430_ALERT_2_B Short Inter D...A Contact  O3A    ..  O9      ..       2.76 Ang.  
PLAT430_ALERT_2_B Short Inter D...A Contact  O3B    ..  O8A     ..       2.64 Ang.  
PLAT430_ALERT_2_B Short Inter D...A Contact  O5A    ..  O9      ..       2.65 Ang.  
PLAT430_ALERT_2_B Short Inter D...A Contact  O9     ..  O11B    ..       2.66 Ang.  
PLAT432_ALERT_2_B Short Inter X...Y Contact  O10    ..  N10A    ..       2.73 Ang.  
PLAT432_ALERT_2_B Short Inter X...Y Contact  O11A   ..  C14     ..       2.79 Ang.  

Alert level C
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 ............       0.25 Ratio 
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.78       
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....         N4     
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 ....        C17     
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      50.00 Perc. 
PLAT313_ALERT_2_C Oxygen with three covalent bonds (rare) ........        O3B     
PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...         19       
PLAT368_ALERT_2_C Short  C(sp2)-C(sp2) Bond  C13    -   C14    ...       1.22 Ang.  
PLAT432_ALERT_2_C Short Inter X...Y Contact  O5A    ..  C26     ..       3.01 Ang.  
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2       
              N2 O6                                                             
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          3       
              N2 O6                                                             
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          4       
              N2 O6                                                             
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          5       
              O2                                                                
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          6       
              O2                                                                
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          7       
              O2                                                                

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:C30 H30 N10 O8 Pt2
            Atom count from the _atom_site data:  C30 H26 N10 O8 Pt2
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  C30 H30 N10 O8 Pt2
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C        120.00    120.00    0.00
           H        120.00    104.00   16.00
           N         40.00     40.00    0.00
           O         32.00     32.00    0.00
           Pt         8.00      8.00    0.00

   5 ALERT level A = In general: serious problem
   7 ALERT level B = Potentially serious problem
  19 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
  20 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
   7 ALERT type 4 Improvement, methodology, query or suggestion