Acta Cryst. (2011). E67, m853-m854  [ doi:10.1107/S1600536811019969 ]

Crystallographic coincidence of two bridging species in a dinuclear Co^III ethynylbenzene complex

W. A. Hoffert and M. P. Shores

Online 4 June 2011

Key indicators

• Single-crystal X-ray study
• T = 120 K
• Mean (C-C) = 0.002 Å
• Disorder in main residue
• R factor = 0.037
• wR factor = 0.097
• Data-to-parameter ratio = 25.8

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X)  Co1    --  C10     ..      15.83 su   

Alert level C
PLAT077_ALERT_4_C Unitcell contains non-integer number of atoms ..          ?
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C7     --  C11     ..       5.50 su   
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         C88     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         C91     
PLAT420_ALERT_2_C D-H Without Acceptor       N1     -   H1     ...          ?      
PLAT420_ALERT_2_C D-H Without Acceptor       N2     -   H2     ...          ?      
PLAT420_ALERT_2_C D-H Without Acceptor       N3     -   H3     ...          ?      
PLAT420_ALERT_2_C D-H Without Acceptor       N4     -   H4     ...          ?      
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          5      
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600         63      
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600        128      

Alert level G
PLAT154_ALERT_1_G The su's on the Cell Angles are Equal  (x 10000)        100 Deg. 
PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X)  Co1    --  Cl1     ..       9.75 su   
PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X)  Co2    --  Cl2     ..       9.17 su   
PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X)  Co2    --  N7      ..       5.17 su   
PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X)  Co2    --  C12     ..      12.17 su   
PLAT301_ALERT_3_G Note: Main Residue  Disorder ...................          2 Perc.
PLAT371_ALERT_2_G Long   C(sp2)-C(sp1) Bond  C5     -   C9     ...       1.44 Ang. 
PLAT371_ALERT_2_G Long   C(sp2)-C(sp1) Bond  C7     -   C11    ...       1.44 Ang. 
PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd.  #          2      
              C24 H20 B                                                        
PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd.  #          7      
              C3 H6 O                                                          
PLAT793_ALERT_4_G The Model has Chirality at N1      (Verify) ....          R      
PLAT793_ALERT_4_G The Model has Chirality at N2      (Verify) ....          S      
PLAT793_ALERT_4_G The Model has Chirality at N3      (Verify) ....          R      
PLAT793_ALERT_4_G The Model has Chirality at N4      (Verify) ....          S      
PLAT793_ALERT_4_G The Model has Chirality at N5      (Verify) ....          R      
PLAT793_ALERT_4_G The Model has Chirality at N6      (Verify) ....          S      
PLAT793_ALERT_4_G The Model has Chirality at N7      (Verify) ....          S      
PLAT793_ALERT_4_G The Model has Chirality at N8      (Verify) ....          R      

   0 ALERT level A = Most likely a serious problem - resolve or explain
   1 ALERT level B = A potentially serious problem, consider carefully
  11 ALERT level C = Check. Ensure it is not caused by an omission or oversight
  18 ALERT level G = General information/check it is not something unexpected

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  12 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
  14 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

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