(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]
Acta Cryst. (2002). E58, m686-m687 [ doi:10.1107/S1600536802019578 ]
Pentacyanoferrate(III)--cyano-triaquatetrakis(dimethylformamide)europium(III) hydrate

J.-R. Li, L.-Z. Cai, R.-Q. Zou, G.-W. Zhou, G.-C. Guo, X.-H. Bu and J.-S. Huang

Online 8 November 2002
Key indicators

Single-crystal X-ray study
T = 293 K
Mean (N-C) = 0.009 Å
R factor = 0.033
wR factor = 0.095
Data-to-parameter ratio = 20.5
checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level A:



REFLT_03                                                                        
         From the CIF: _diffrn_reflns_theta_max           31.02                 
         From the CIF: _reflns_number_total               7067                  
         TEST2: Reflns within _diffrn_reflns_theta_max                          
         Count of symmetry unique reflns         9866                           
         Completeness (_total/calc)             71.63%                          
          Alert A: < 85% complete (theta max?)                                  


 Alert Level C:



ABSTY_02  Alert C An _exptl_absorpt_correction_type has been given without      
          a literature citation. This should be contained in the                
          _exptl_absorpt_process_details field.                                 
          Absorption correction given as \y scan                                

PLAT_213  Alert C Atom C22     has ADP max/min Ratio ...........       4.00 prolate

PLAT_320  Alert C Check Hybridisation of  C(41)  in Main Residue          ?

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:C18 H36 Eu1 Fe1 N10 O8          
          Atom count from the _atom_site data:  C18 H28 Eu1 Fe1 N10 O8          

ABSTM_02  When printed, the submitted absorption T values will be replaced      
          by the scaled T values. Since the ratio of scaled T's is              
          identical to the ratio of reported T values, the scaling does         
          not imply a change to the absorption corrections used in the          
          study.                                                                
          Ratio of Tmax expected/reported      0.363                            
          Tmax scaled      0.363 Tmin scaled      0.271                         

CELLZ_01                                                                        
         From the CIF: _cell_formula_units_Z    4                               
         From the CIF: _chemical_formula_sum  C18H36EuFeN10O8                   
         TEST: Compare cell contents of formula and atom_site data              
         WARNING: Unexpected atom type is in site list: Eu                      
         WARNING: Unexpected atom type is in site list: Fe                      
         WARNING: Unexpected atom type is in site list: N                       
         WARNING: Formula and atom_type_symbol element names mismatch.          
                                                                                
         atom    Z*formula  cif sites diff                                      
         C         72.00     72.00    0.00                                      
         H        144.00    112.00   32.00                                      
         EuFeN     40.00      0.00   40.00                                      
         O         32.00     32.00    0.00                                      
          WARNING: Site labels do not match formula elements                    
          Difference between formula and atom_site contents detected.           
          ALERT: Large difference may be due to a                               
          symmetry error - see SYMMG tests                                      

CHEMW_03                                                                        
         From the CIF: _cell_formula_units_Z                    4               
         From the CIF: _chemical_formula_weight           728.38                
         TEST: Calculate formula weight from _atom_site_*                       
         atom     mass    num     sum                                           
         C        12.01   18.00  216.20                                         
         H         1.01   28.00   28.22                                         
         N        14.01   10.00  140.07                                         
         O        16.00    8.00  127.99                                         
         Fe       55.85    1.00   55.85                                         
         Eu      151.96    1.00  151.96                                         
         Calculated formula weight              720.29                          
          The ratio of given/expected molecular weight as calculated            
          from the _atom_site* data lies outside                                
          the range 0.99 <> 1.01                                                

REFLT_03                                                                        
         From the CIF: _diffrn_reflns_theta_max           31.02                 
         From the CIF: _reflns_number_total               7067                  
         From the CIF: _diffrn_reflns_limit_ max hkl   25.    3.   22.          
         From the CIF: _diffrn_reflns_limit_ min hkl   -7.  -11.  -22.          
         TEST1: Expected hkl limits for theta max                               
         Calculated maximum hkl   25.   12.   28.                               
         Calculated minimum hkl  -25.  -12.  -28.                               
          ALERT: Expected hkl max differ from CIF values                        


 1 Alert Level A = Potentially serious problem

 0 Alert Level B = Potential problem

 3 Alert Level C = Please check