Acta Cryst. (2005). E61, m625-m628  [ doi:10.1107/S160053680500615X ]

Nonaaquaneodymium(III) trichloride bis(1,3,5,7-tetraazatricyclo[3.3.1.1^3,7]decane tetrahydrate

A. Trzesowska, R. Kruszynski, T. J. Bartczak and M. Zalewicz

Online 4 March 2005

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean (N-C) = 0.004 Å
• H-atom completeness 97%
• Disorder in main residue
• R factor = 0.025
• wR factor = 0.069
• Data-to-parameter ratio = 20.3

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT411_ALERT_2_B Short Inter H...H Contact  H22A   ..  H22A    ..       2.08 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)...          ?
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT199_ALERT_1_C Check the Reported cell_measurement_temperature         293       
PLAT200_ALERT_1_C Check the Reported cell_ambient_temperature ....        293       
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        Nd1     
PLAT301_ALERT_3_C Main Residue  Disorder .........................       5.00 Perc. 
PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) .....       >O4'     
PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) .....       <O3'     
PLAT355_ALERT_3_C Long    O-H Bond (0.82A)   O4     -   H4B    ...       1.04 Ang.  
PLAT411_ALERT_2_C Short Inter H...H Contact  H24A   ..  H24A    ..       2.12 Ang.  
PLAT431_ALERT_2_C Short Inter HL..A Contact  Cl3    ..  O4'     ..       3.17 Ang.  
PLAT431_ALERT_2_C Short Inter HL..A Contact  Cl4    ..  O3'     ..       3.23 Ang.  

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:C12 H50 Cl3 N8 Nd1 O13
            Atom count from the _atom_site data:  C12 H48 Cl3 N8 Nd1 O13
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    2
           From the CIF: _chemical_formula_sum  C12 H50 Cl3 N8 Nd O13
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C         24.00     24.00    0.00
           H        100.00     96.00    4.00
           Cl         6.00      6.00    0.00
           N         16.00     16.00    0.00
           Nd         2.00      2.00    0.00
           O         26.00     26.00    0.00

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

   7 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   8 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
   1 ALERT type 4 Improvement, methodology, query or suggestion

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