Acta Cryst. (2006). E62, m2383-m2385  [ doi:10.1107/S1600536806034234 ]

(5,16-Dimethyl-2,6,13,17-tetraazatricyclo[14,4,0^1,18,0^7,12]docosane-⁴N)dinitratocopper(II) trihydrate

J.-H. Choi, T. Suzuki and S. Kaizaki

Online 31 August 2006

Key indicators

• Single-crystal X-ray study
• T = 200 K
• Mean (C-C) = 0.003 Å
• H-atom completeness 96%
• Disorder in solvent or counterion
• R factor = 0.030
• wR factor = 0.117
• Data-to-parameter ratio = 16.7

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)...          ?
PLAT245_ALERT_2_C U(iso) H4P     Smaller than U(eq) O4      by ...       0.01 AngSq
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      25.00 Perc.
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2      
              H2 O                                                             
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          3      
              O                                                                

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:C20 H46 Cu1 N6 O9
            Atom count from the _atom_site data:  C20 H44 Cu1 N6 O9
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    1
           From the CIF: _chemical_formula_sum  C20 H46 Cu N6 O9
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C         20.00     20.00    0.00
           H         46.00     44.00    2.00
           Cu         1.00      1.00    0.00
           N          6.00      6.00    0.00
           O          9.00      9.00    0.00

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   7 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
   0 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

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