(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, m1256-m1258 [ doi:10.1107/S1600536804019221 ]

Poly[[silver(I)--4,4'-bipyridine--formato] monohydrate formic acid solvate]

D.-Q. Zhang, W.-H. Zhang, Q.-F. Xu, J.-P. Lang and S. W. Ng

Online 13 August 2004

Key indicators

Single-crystal X-ray study
T = 193 K
Mean (C-C) = 0.010 Å
H-atom completeness 93%
R factor = 0.070
wR factor = 0.136
Data-to-parameter ratio = 11.3

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)...          ?
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.12       
PLAT301_ALERT_3_C Main Residue  Disorder .........................       4.00 Perc. 
PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...         10       
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          2       
PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) .       1.18 Ratio 

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:C12 H13 Ag1 N2 O5
            Atom count from the _atom_site data:  C12 H12 Ag1 N2 O5
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  C12 H13 Ag N2 O5
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C         96.00     96.00    0.00
           H        104.00     96.00    8.00
           Ag         8.00      8.00    0.00
           N         16.00     16.00    0.00
           O         40.00     40.00    0.00

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   8 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
   2 ALERT type 2 Indicator that the structure model may be wrong or deficient
   2 ALERT type 3 Indicator that the structure quality may be low
   2 ALERT type 4 Improvement, methodology, query or suggestion