(IUCr) Crystallography Journals Online checkcif report

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Acta Cryst. (2002). E58, m613-m615 [ doi:10.1107/S160053680201783X ]

(+)-(R,E)-2-Ethylidene-4-ferrocenylcyclopentanone

J. F. Van der Maelen Uría, S. García-Granda and S. López

Key indicators

Single-crystal X-ray study
T = 120 K
Mean (C-C) = 0.017 Å
R factor = 0.111
wR factor = 0.301
Data-to-parameter ratio = 12.6

checkCIF results

No syntax errors found


 Alert Level B:



RINTA_01  Alert B The value of Rint is greater than 0.15                        
          Rint given   0.194

Author response: The quality of the crystals was not very good, and this is apparent from the final R and wR values, as well as from R~int~, but, in spite of several attempts, it was not possible to obtain better crystals or data, so, due to the importance of the chemistry involved we decided to solve and refine the structure with the best data available.

PLAT_111  Alert B ADDSYM Detects (Pseudo) Centre of Symmetry ...         94 Perc Fit

Author response: Careful analysis using the options CALC ADDSYM EXACT and CALC NEWSYMM of PLATON shows "no obvious spacegroup change needed/suggested" and assigns an 83% probability to spacegroup P1. Moreover, both chiral centers, C4A and C4B, are detected as having the same configuration: R.

PLAT_113  Alert B ADDSYM Suggests Possible Pseudo/New Spacegroup       P-1

Author response: Same as above.


 Alert Level C:



RFACG_01  Alert C The value of the R factor is > 0.10                           
          R factor given   0.111                                                

RFACR_01  Alert C The value of the weighted R factor is > 0.25                  
          Weighted R factor given   0.301                                       

General Notes



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      0.811                            
          Tmax scaled      0.409 Tmin scaled      0.181                         

REFLT_03                                                                        
         From the CIF: _diffrn_reflns_theta_max           69.78                 
         From the CIF: _reflns_number_total               4363                  
         Count of symmetry unique reflns         2512                           
         Completeness (_total/calc)            173.69%                          
         TEST3: Check Friedels for noncentro structure                          
         Estimate of Friedel pairs measured      1851                           
         Fraction of Friedel pairs measured     0.737                           
         Are heavy atom types Z>Si present          yes                         
          Please check that the estimate of the number of Friedel pairs is      
          correct. If it is not, please give the correct count in the           
          _publ_section_exptl_refinement section of the submitted CIF.          


 0 Alert Level A = Potentially serious problem

 3 Alert Level B = Potential problem

 2 Alert Level C = Please check