Acta Cryst. (2007). E63, m1720-m1721  [ doi:10.1107/S1600536807024270 ]

Aqua[7,11:19,23-dinitrilo-1,5,13,17-tetraazacyclotetracosa-1(24),5,7,9,12,17,20,22-octaene]bis(perchlorato-²O,O')barium(II) monohydrate

R. Dennett, L. James and V. McKee

Online 26 May 2007

Key indicators

• Single-crystal X-ray study
• T = 150 K
• Mean (C-C) = 0.003 Å
• H-atom completeness 85%
• Disorder in main residue
• R factor = 0.023
• wR factor = 0.057
• Data-to-parameter ratio = 20.3

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT430_ALERT_2_B Short Inter D...A Contact  O1W    ..  O2W     ..       2.76 Ang. 

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)...          ?
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         O5     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        Cl2     
PLAT301_ALERT_3_C Main Residue  Disorder .........................      25.00 Perc.
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      50.00 Perc.
PLAT430_ALERT_2_C Short Inter D...A Contact  O2     ..  O2W     ..       2.85 Ang. 
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          6      
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2      
              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 H26 Ba1 Cl2 N6 O10
            Atom count from the _atom_site data:  C20 H22 Ba1 Cl2 N6 O10
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    4
           From the CIF: _chemical_formula_sum  C20 H26 Ba Cl2 N6 O10
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C         80.00     80.00    0.00
           H        104.00     88.00   16.00
           Ba         4.00      4.00    0.00
           Cl         8.00      8.00    0.00
           N         24.00     24.00    0.00
           O         40.00     40.00    0.00
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          3      

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

   5 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
   2 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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