Acta Cryst. (2004). E60, m378-m380  [ doi:10.1107/S1600536804005033 ]

1,4-Diazoniabicyclo[2.2.2]octane aquabis(oxalato-²O,O')copper(II) dihydrate

T. D. Keene, M. B. Hursthouse and D. J. Price

Online 20 March 2004

Key indicators

• Single-crystal X-ray study
• T = 167 K
• Mean (C-C) = 0.004 Å
• R factor = 0.040
• wR factor = 0.103
• Data-to-parameter ratio = 14.4

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 
PLAT369_ALERT_2_C Long   C(sp2)-C(sp2) Bond  C7     -   C8     ...       1.55 Ang.  
PLAT369_ALERT_2_C Long   C(sp2)-C(sp2) Bond  C9     -   C10    ...       1.56 Ang.  

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:   C10 H20 Cu1 N2 O11
            Atom count from _chemical_formula_moiety:C10 H22 Cu1 N2 O11

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   5 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
   0 ALERT type 3 Indicator that the structure quality may be low
   0 ALERT type 4 Improvement, methodology, query or suggestion

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