(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, m88-m90 [ doi:10.1107/S1600536803028332 ]

Bis(2-aminopyridine)(2,2'-bipyridine)platinum(II) tetracyanoplatinate(II) dihydrate

K. Sakai, M. Mizota and N. Akiyama

Online 19 December 2003

Key indicators

Single-crystal X-ray study
T = 296 K
Mean (C-C) = 0.018 Å
H-atom completeness 84%
R factor = 0.047
wR factor = 0.131
Data-to-parameter ratio = 14.3

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......         O1

Author Response: Hydrogen atoms of water molecules are generally hard to be located when a heavy atom is involved.

PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......         O2

Author Response: Hydrogen atoms of water molecules are generally hard to be located when a heavy atom is involved.


Alert level B
PLAT430_ALERT_2_B Short Inter D...A Contact  O1     ..  O2       =       2.77 Ang.  
PLAT430_ALERT_2_B Short Inter D...A Contact  O1     ..  N8       =       2.81 Ang.  

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)...          ?
PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...         18       
PLAT420_ALERT_2_C D-H Without Acceptor       N6     -   H6A    ...          ?       
PLAT430_ALERT_2_C Short Inter D...A Contact  O2     ..  N9       =       2.90 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 H24 N10 O2 Pt2
            Atom count from the _atom_site data:  C24 H20 N10 O2 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    2
           From the CIF: _chemical_formula_sum  C24 H24 N10 O2 Pt2
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C         48.00     48.00    0.00
           H         48.00     40.00    8.00
           N         20.00     20.00    0.00
           O          4.00      4.00    0.00
           Pt         4.00      4.00    0.00

   2 ALERT level A = In general: serious problem
   2 ALERT level B = Potentially serious problem
   6 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
   7 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
   0 ALERT type 4 Improvement, methodology, query or suggestion