Acta Cryst. (2007). E63, m2301  [ doi:10.1107/S1600536807038202 ]

[8,17-Bis(5-nitro-2-oxidobenzyl-O)-5,6:19,20-dibenzo-1,4,11,14-tetraoxa-8,17-diazacycloeicosane-⁴N,N']copper(II) chloroform solvate

T.-T. Han, J.-F. Ma, G.-J. Ping and Z.-F. Jia

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean (C-C) = 0.005 Å
• H-atom completeness 98%
• Disorder in solvent or counterion
• R factor = 0.056
• wR factor = 0.148
• Data-to-parameter ratio = 16.5

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 ....          ?
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT243_ALERT_4_C High  'Solvent' Ueq as Compared to Neighbors for       Cl2'     
PLAT243_ALERT_4_C High  'Solvent' Ueq as Compared to Neighbors for        Cl3     
PLAT243_ALERT_4_C High  'Solvent' Ueq as Compared to Neighbors for       Cl3'     
PLAT243_ALERT_4_C High  'Solvent' Ueq as Compared to Neighbors for       C37'     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        Cl1     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        Cl2     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        C37     
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      50.00 Perc.
PLAT432_ALERT_2_C Short Inter X...Y Contact  Cl2'   ..  C26     ..       3.22 Ang. 
PLAT432_ALERT_2_C Short Inter X...Y Contact  Cl3    ..  C31     ..       3.23 Ang. 
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2      
              C2 Cl6                                                           

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:C37 H39 Cl3 Cu1 N4 O10
            Atom count from the _atom_site data:  C37 H38 Cl3 Cu1 N4 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    2
           From the CIF: _chemical_formula_sum  C37 H39 Cl3 Cu N4 O10
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C         74.00     74.00    0.00
           H         78.00     76.00    2.00
           Cl         6.00      6.00    0.00
           Cu         2.00      2.00    0.00
           N          8.00      8.00    0.00
           O         20.00     20.00    0.00
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature .        293 K    
PLAT793_ALERT_1_G Check the Absolute Configuration of N1     = ...          S      
PLAT793_ALERT_1_G Check the Absolute Configuration of N2     = ...          S      

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

  10 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   3 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
   9 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

Copyright © International Union of Crystallography
IUCr Webmaster