(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2009). E65, m473-m474 [ doi:10.1107/S1600536809011106 ]

Acridinium (6-carboxypyridine-2-carboxylato)(pyridine-2,6-dicarboxylato)zincate(II) pentahydrate

M. Tabatabaee, H. Aghabozorg, J. Attar Gharamaleki and M. A. Sharif

Online 31 March 2009

Key indicators

Single-crystal X-ray study
T = 120 K
Mean (C-C) = 0.003 Å
R factor = 0.041
wR factor = 0.108
Data-to-parameter ratio = 16.8

checkCIF/PLATON results

No syntax errors found




Alert level C
            Value of measurement temperature given =   120.000
            Value of melting point given =     0.000
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.47      
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.83 Ratio
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Zn1    --  O1      ..       6.12 su   
PLAT369_ALERT_2_C Long   C(sp2)-C(sp2) Bond  C8     -   C13    ...       1.53 Ang. 
PLAT417_ALERT_2_C Short Inter D-H..H-D       H2O    ..  H1W3    ..       2.10 Ang. 
PLAT417_ALERT_2_C Short Inter D-H..H-D       H2O    ..  H2W3    ..       2.10 Ang. 
PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings  Differ          ?

Alert level G
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........         10      

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

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   5 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
   1 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check