(IUCr) Crystallography Journals Online checkcif report

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Acta Cryst. (2004). E60, m1234-m1236 [ doi:10.1107/S1600536804019129 ]

3-Ferrocenylprop-2-enal

W. Imhof

Online 13 August 2004

Key indicators

Single-crystal X-ray study
T = 183 K
Mean (C-C) = 0.003 Å
R factor = 0.017
wR factor = 0.051
Data-to-parameter ratio = 10.5

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT027_ALERT_3_A _diffrn_reflns_theta_full (too) Low ............      23.29 Deg.

Author Response: Unfortunately, it is not possible to solve the problem regarding the resolution of the dataset. The analysis has been undertaken some time ago with a version of DENZO that was not able to measure at higher angles. So although the data were only recorded up to 23.26 degrees in theta, more than 90 percent of the measured reflections have I > 2 sigma, which leads to a satisfactory data parameter ratio. I would be very pleased if it was possible to accept the structure for publication in Acta Cryst. E despite the fact, that the resolution formally does not reach the standards of the journal.

PLAT035_ALERT_1_A No _chemical_absolute_configuration info given .          ?

Author Response: Although the compound crysallizes in a chiral space group, the compound itself is achiral. So no absolute configuration of the molecule can be determined.

PLAT726_ALERT_1_A H...A   Calc     2.69237, Rep     2.54500 Dev...       0.15 Ang.  
              H2   -O1      1.555   4.475                                       
PLAT726_ALERT_1_A H...A   Calc     2.45532, Rep     2.30800 Dev...       0.15 Ang.  
              H8   -O1      1.555   4.475                                       
PLAT726_ALERT_1_A H...A   Calc     2.50856, Rep     2.39500 Dev...       0.11 Ang.  
              H5   -O1      1.555   2.675                                       
PLAT726_ALERT_1_A H...A   Calc     2.64248, Rep     2.49600 Dev...       0.15 Ang.  
              H6   -O1      1.555   3.645                                       
PLAT728_ALERT_1_A D-H..A  Calc      140.88, Rep      137.00 Dev...       3.88 Deg.  
              C5   -H5   -O1      1.555   1.555   2.675                         

Alert level B
THETM01_ALERT_3_B  The value of sine(theta_max)/wavelength is less than 0.575
            Calculated sin(theta_max)/wavelength =    0.5563
PLAT023_ALERT_3_B Resolution (too) Low [sin(th)/Lambda < 0.6].....      23.29 Deg.  

Alert level C
STRVA01_ALERT_4_C           Flack test results are ambiguous.
           From the CIF: _refine_ls_abs_structure_Flack    0.444
           From the CIF: _refine_ls_abs_structure_Flack_su    0.019
PLAT033_ALERT_2_C Flack Parameter Value Deviates from Zero .......       0.44       
PLAT711_ALERT_1_C BOND    Unknown or Inconsistent Label ..........      C~CP~     
                    FE1    C~CP~                                                
PLAT728_ALERT_1_C D-H..A  Calc      169.10, Rep      168.00 Dev...       1.10 Deg.  
              C6   -H6   -O1      1.555   1.555   3.645                         
PLAT747_ALERT_1_C D...A   Calc    3.609(2), Rep     3.60900 ......    Missing su    
              C2   -O1      1.555   4.475                                       
PLAT747_ALERT_1_C D...A   Calc    3.369(2), Rep     3.36900 ......    Missing su    
              C8   -O1      1.555   4.475                                       
PLAT747_ALERT_1_C D...A   Calc    3.283(2), Rep     3.28300 ......    Missing su    
              C5   -O1      1.555   2.675                                       
PLAT747_ALERT_1_C D...A   Calc    3.560(2), Rep     3.56000 ......    Missing su    
              C6   -O1      1.555   3.645                                       

Alert level G
REFLT03_ALERT_4_G 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.
           From the CIF: _diffrn_reflns_theta_max           23.29
           From the CIF: _reflns_number_total               1570
           Count of symmetry unique reflns          946
           Completeness (_total/calc)            165.96%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured       624
           Fraction of Friedel pairs measured     0.660
           Are heavy atom types Z>Si present          yes

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

  12 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   1 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
   2 ALERT type 4 Improvement, methodology, query or suggestion