(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2010). E66, m22 [ doi:10.1107/S1600536809051903 ]

An orthorhombic polymorph of 1-[(ferrocenyl)(hydroxy)methyl]-1,2-dicarba-closo-dodecaborane

H. Chen, J. Miao, P. Zhu, D. Wang and Y. Nie

Online 9 December 2009

Key indicators

Single-crystal X-ray study
T = 298 K
Mean (C-C) = 0.018 Å
Disorder in main residue
R factor = 0.075
wR factor = 0.181
Data-to-parameter ratio = 12.8

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT312_ALERT_2_A Strange C-O-H Geometry (C-O .LT. 1.25 Ang) .....        O1'

Author Response: The oxygen atom is disordered over two sites with occupancy of 0.8 and 0.2 respectively.

PLAT415_ALERT_2_A Short Inter D-H..H-X       H2A    ..  H3'     ..       1.82 Ang.

Author Response: The oxygen atom is disordered over two sites with occupancy of 0.60 and 0.40 respectively.


PLAT415_ALERT_2_A Short Inter D-H..H-X       H12    ..  H4'     ..       1.63 Ang.

Author Response: The oxygen atom is disordered over two sites with occupancy of 0.60 and 0.40 respectively.


PLAT415_ALERT_2_A Short Inter D-H..H-X       H23    ..  H1'     ..       1.70 Ang.

Author Response: The oxygen atom is disordered over two sites with occupancy of 0.60 and 0.40 respectively.



Alert level B
PLAT341_ALERT_3_B Low Bond Precision on  C-C Bonds (x 1000) Ang ..         18      
PLAT414_ALERT_2_B Short Intra D-H..H-X       H2     ..  H12     ..       1.80 Ang. 
PLAT415_ALERT_2_B Short Inter D-H..H-X       H2A    ..  H3      ..       1.97 Ang.

Author Response: The oxygen atom is disordered over two sites with occupancy of 0.60 and 0.40 respectively.


PLAT415_ALERT_2_B Short Inter D-H..H-X       H41    ..  H2'     ..       2.04 Ang.

Author Response: The oxygen atom is disordered over two sites with occupancy of 0.60 and 0.40 respectively.



Alert level C
CRYSC01_ALERT_1_C The word below has not been recognised as a standard
            identifier.
            block
CRYSC01_ALERT_1_C No recognised colour has been given for crystal colour.
PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low ....         47 Perc.
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.51      
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C11     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C26     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        Fe1     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         B7     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        Fe2     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        Fe3     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        Fe4     
PLAT367_ALERT_2_C Long?  C(sp?)-C(sp?) Bond  C1     -   C2     ...       1.63 Ang. 
PLAT367_ALERT_2_C Long?  C(sp?)-C(sp?) Bond  C14    -   C15    ...       1.70 Ang. 
PLAT367_ALERT_2_C Long?  C(sp?)-C(sp?) Bond  C27    -   C28    ...       1.69 Ang. 
PLAT367_ALERT_2_C Long?  C(sp?)-C(sp?) Bond  C40    -   C41    ...       1.66 Ang. 
PLAT414_ALERT_2_C Short Intra D-H..H-X       H1     ..  H2A     ..       1.96 Ang. 
PLAT414_ALERT_2_C Short Intra D-H..H-X       H13    ..  H2'     ..       1.90 Ang. 
PLAT414_ALERT_2_C Short Intra D-H..H-X       H4     ..  H41     ..       1.97 Ang. 
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT234_ALERT_4_C Large Hirshfeld Difference B1     --  B7      ..       0.15 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference B2     --  B7      ..       0.15 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference B7     --  B8      ..       0.19 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C17    --  C18     ..       0.17 Ang. 

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           25.02
           From the CIF: _reflns_number_total              12025
           Count of symmetry unique reflns         6398
           Completeness (_total/calc)            187.95%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      5627
           Fraction of Friedel pairs measured     0.879
           Are heavy atom types Z>Si present        yes
PLAT301_ALERT_3_G Note: Main Residue  Disorder ...................       4.00 Perc.
PLAT343_ALERT_2_G Check sp?     Angle Range in Main Residue for ..        C1       
PLAT343_ALERT_2_G Check sp?     Angle Range in Main Residue for ..        C2       
PLAT343_ALERT_2_G Check sp?     Angle Range in Main Residue for ..        C14      
PLAT343_ALERT_2_G Check sp?     Angle Range in Main Residue for ..        C15      
PLAT343_ALERT_2_G Check sp?     Angle Range in Main Residue for ..        C27      
PLAT343_ALERT_2_G Check sp?     Angle Range in Main Residue for ..        C28      
PLAT343_ALERT_2_G Check sp?     Angle Range in Main Residue for ..        C40      
PLAT343_ALERT_2_G Check sp?     Angle Range in Main Residue for ..        C41      
PLAT916_ALERT_2_G Hooft y and Flack x Parameter values differ by .       0.55      
PLAT917_ALERT_2_G The FCF is likely NOT based on a BASF/TWIN Flack          !
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #       1379     
            C12 -FE1 -C5  -C6    143.00  5.00   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #       1387     
            C12 -FE1 -C5  -C4     27.00  6.00   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #       1401     
            C13 -FE1 -C6  -C7   -176.00  6.00   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #       1409     
            C13 -FE1 -C6  -C5     62.00  6.00   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #       1421     
            C9  -FE1 -C7  -C6     70.00  4.00   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #       1428     
            C9  -FE1 -C7  -C8   -172.00  3.00   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #       1462     
            C7  -FE1 -C9  -C13   121.00  4.00   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #       1470     
            C7  -FE1 -C9  -C10     1.00  4.00   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #       1518     
            C5  -FE1 -C12 -C13    51.00  6.00   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #       1526     
            C5  -FE1 -C12 -C11   169.00  5.00   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #       1539     
            C6  -FE1 -C13 -C12   133.00  6.00   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #       1547     
            C6  -FE1 -C13 -C9     11.00  7.00   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #       1775     
            C23 -FE2 -C19 -C20  -172.00  3.00   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #       1783     
            C23 -FE2 -C19 -C18   -50.00  4.00   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #       1851     
            C19 -FE2 -C23 -C24  -148.00  3.00   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #       1859     
            C19 -FE2 -C23 -C22   -29.00  4.00   1.555   1.555   1.555   1.555  
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........          1      
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ......      39.10 Deg. 
              C3   -O1   -H3'B    1.555   1.555   1.555                        
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ......      43.40 Deg. 
              C29  -O3   -H29'    1.555   1.555   1.555                        
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ......      38.60 Deg. 
              C42  -O4   -H42'    1.555   1.555   1.555                        
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ......      35.70 Deg. 
              O1'  -C3   -H3B     1.555   1.555   1.555                        
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ......      25.20 Deg. 
              O1   -C3   -H3'B    1.555   1.555   1.555                        
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ......      38.10 Deg. 
              O2'  -C16  -H16A    1.555   1.555   1.555                        
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ......      29.00 Deg. 
              O2   -C16  -H16'    1.555   1.555   1.555                        
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ......      35.10 Deg. 
              O3'  -C29  -H29A    1.555   1.555   1.555                        
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ......      28.20 Deg. 
              O3   -C29  -H29'    1.555   1.555   1.555                        
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ......      28.50 Deg. 
              O4'  -C42  -H42     1.555   1.555   1.555                        
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ......      22.00 Deg. 
              O4   -C42  -H42'    1.555   1.555   1.555                        
PLAT792_ALERT_1_G The Model has Chirality at C3      (Verify) ....          R      
PLAT792_ALERT_1_G The Model has Chirality at C42     (Verify) ....          R      

   4 ALERT level A = In general: serious problem
   4 ALERT level B = Potentially serious problem
  23 ALERT level C = Check and explain
  42 ALERT level G = General alerts; check

   4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  32 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
  34 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check