(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2006). E62, m542-m544 [ doi:10.1107/S1600536806005095 ]

A coordination polymer of thallium(III) nitrate with 4,4'-bipyridine N,N'-dioxide

L. J. Moitsheki, S. A. Bourne and L. R. Nassimbeni

Online 17 February 2006

Key indicators

Single-crystal X-ray study
T = 203 K
Mean (C-C) = 0.007 Å
Disorder in main residue
R factor = 0.036
wR factor = 0.107
Data-to-parameter ratio = 16.1

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT220_ALERT_2_A Large Non-Solvent    O     Ueq(max)/Ueq(min) ...      10.00 Ratio

Author Response: Elemental analysis confirms that the assignment of atom types is correct. Several different crystals were tried, at room temperature as well as low temperature. The refinement presented here is the best obtainable for this compound.


Alert level B
PLAT201_ALERT_2_B Isotropic non-H Atoms in Main Residue(s) .......          2       

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 ............       2.00 Ratio 
PLAT213_ALERT_2_C Atom O28     has ADP max/min Ratio .............       3.60 prolat
PLAT213_ALERT_2_C Atom N17     has ADP max/min Ratio .............       3.70 prolat
PLAT213_ALERT_2_C Atom C4      has ADP max/min Ratio .............       3.10 prolat
PLAT213_ALERT_2_C Atom C7      has ADP max/min Ratio .............       3.20 prolat
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.56 Ratio

PLAT220_ALERT_2_C Large Non-Solvent    N     Ueq(max)/Ueq(min) ...       2.52 Ratio

PLAT301_ALERT_3_C Main Residue  Disorder .........................       6.00 Perc. 
PLAT431_ALERT_2_C Short Inter HL..A Contact  Cl2A   ..  O33     ..       3.14 Ang.  

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

   3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   9 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