(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2006). E62, m3582-m3584 [ doi:10.1107/S1600536806050677 ]

Aqua[bis(2-pyridylmethyl)amine][chelidonato(1.5-)]copper(II) chelidonate(0.5-) monohydrate

M. Fainerman-Melnikova, J. K. Clegg and R. Codd

Online 30 November 2006

Key indicators

Single-crystal X-ray study
T = 150 K
Mean (C-C) = 0.004 Å
Disorder in main residue
R factor = 0.042
wR factor = 0.102
Data-to-parameter ratio = 14.5

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 ....          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.50 Ratio
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.30      
PLAT301_ALERT_3_C Main Residue  Disorder .........................       7.00 Perc.
PLAT369_ALERT_2_C Long   C(sp2)-C(sp2) Bond  C18    -   C19    ...       1.53 Ang. 
PLAT480_ALERT_4_C Long H...A H-Bond Reported H1N    ..  O5      ..       2.63 Ang. 
PLAT480_ALERT_4_C Long H...A H-Bond Reported H1A    ..  O7      ..       2.68 Ang. 
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          8      

Alert level G
FORMU01_ALERT_1_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and _chemical_formula_moiety. This is
            usually due to the moiety formula being in the wrong format.
            Atom count from _chemical_formula_sum:   C26 H23 Cu1 N3 O14
            Atom count from _chemical_formula_moiety:C33 H28.5 Cu1 N3 O192

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

   4 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
   1 ALERT type 3 Indicator that the structure quality may be low
   3 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check