(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2003). E59, o247-o249 [ doi:10.1107/S1600536803002034 ]

4,11-Bis(4-chlorophenyl)-3,10-bis(2,6-dichlorophenyl)-1,8-dioxa-2,9-diazadispiro[4.1.4.3]tetradeca-2,9-dien-6-one 0.75-hydrate

X.-F. Li, Y.-Q. Feng, J.-P. Zhuang and X.-F. Hu

Online 31 January 2003

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.008 Å
H-atom completeness 94%
Disorder in solvent or counterion
R factor = 0.068
wR factor = 0.186
Data-to-parameter ratio = 14.1

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level C:



ABSTM_02  Alert C The ratio of expected to reported Tmax/Tmin(RR') is < 0.90    
          Tmin and Tmax reported:      0.770     0.918                          
          Tmin' and Tmax expected:      0.877     0.918                         
          RR' =      0.878                                                      
          Please check that your absorption correction is appropriate.          

PLAT_302  Alert C Anion/Solvent Disorder .......................      50.00 Perc.

PLAT_601  Alert C Structure Contains Solvent Accessible VOIDS of      32.00 A   3

General Notes



FORMU_01  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:C34 H23.5 Cl6 N2 O3.75          
          Atom count from the _atom_site data:  C34 H22 Cl6 N2 O3.75            

CELLZ_01                                                                        
         From the CIF: _cell_formula_units_Z    2                               
         From the CIF: _chemical_formula_sum  C34 H23.5 Cl6 N2 O3.75            
         TEST: Compare cell contents of formula and atom_site data              
                                                                                
         atom    Z*formula  cif sites diff                                      
         C         68.00     68.00    0.00                                      
         H         47.00     44.00    3.00                                      
         Cl        12.00     12.00    0.00                                      
         N          4.00      4.00    0.00                                      
         O          7.50      7.50    0.00                                      
          Difference between formula and atom_site contents detected.           
          WARNING: H atoms missing from atom site list. Is this intentional?    


 0 Alert Level A = Potentially serious problem

 0 Alert Level B = Potential problem

 3 Alert Level C = Please check