Acta Cryst. (2003). E59, m919-m920  [ doi:10.1107/S160053680301420X ]

₄-Oxo-hexa-₂-chloro-tetrakis[(benzimidazole-N)copper(II)] ethanol disolvate: a reformulation

Y.-Q. Zhang, D.-J. Xu and J.-R. Su

Online 18 September 2003

Key indicators

• Single-crystal X-ray study
• T = 298 K
• Mean (C-C) = 0.012 Å
• H-atom completeness 84%
• Disorder in solvent or counterion
• R factor = 0.051
• wR factor = 0.185
• Data-to-parameter ratio = 20.1

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT430_ALERT_2_B Short Inter D...A Contact  O3B    ..  O3B      =       2.60 Ang.  

Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.99       
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)...          ?
PLAT202_ALERT_3_C Isotropic non-H Atoms in Anion/Solvent ....... =          3       
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      14.00 Perc. 
PLAT309_ALERT_2_C Single Bonded Oxygen (C-O .GT. 1.3 Ang) ........        O3A     
PLAT309_ALERT_2_C Single Bonded Oxygen (C-O .GT. 1.3 Ang) ........        O3B     
PLAT321_ALERT_2_C Check Hybridisation of  C4     in Solvent/Ion ..          ?     
PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...         12       
PLAT601_ALERT_2_C Structure Contains Solvent Accessible VOIDS of .      46.00 A   3  
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2       
              C2 H6 O                                                           
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          3       
              C2 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:C32 H36 Cl6 Cu4 N8 O3
            Atom count from the _atom_site data:  C32 H30 Cl6 Cu4 N8 O3
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  C32 H36 Cl6 Cu4 N8 O3
           TEST: Compare cell contents of formula and atom_site data
 
           atom    Z*formula  cif sites diff
           C         64.00     64.00    0.00
           H         72.00     60.00   12.00
           Cl        12.00     12.00    0.00
           Cu         8.00      8.00    0.00
           N         16.00     16.00    0.00
           O          6.00      6.00    0.00

   0 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
  13 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
   6 ALERT type 2 Indicator that the structure model may be wrong or deficient
   3 ALERT type 3 Indicator that the structure quality may be low
   3 ALERT type 4 Improvement, methodology, query or suggestion

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