(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2013). E69, o328-o329
[ doi:10.1107/S1600536813001888 ]

The halogen-bonded adduct 1,4-bis(pyridin-4-yl)buta-1,3-diyne-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-1,8-diiodooctane (1/1)

G. Cavallo, G. Marras, P. Metrangolo, T. Pilati and G. Terraneo

Key indicators

Single-crystal X-ray study
T = 295 K
Mean (C-C) = 0.007 Å
R factor = 0.039
wR factor = 0.114
Data-to-parameter ratio = 16.1

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C1     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C2     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C3     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C4     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C5     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C6     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C7     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C8     
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....        2.5      
PLAT373_ALERT_2_C Long   C(sp)-C(sp)   Bond  C15    -   C16    ...       1.38 Ang. 
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          4      

Alert level G
PLAT005_ALERT_5_G No _iucr_refine_instructions_details  in the CIF          ?
PLAT154_ALERT_1_G The su's on the Cell Angles are Equal ..........    0.02000 Deg. 
PLAT371_ALERT_2_G Long   C(sp2)-C(sp1) Bond  C13    -   C14    ...       1.43 Ang. 
PLAT371_ALERT_2_G Long   C(sp2)-C(sp1) Bond  C17    -   C18    ...       1.43 Ang. 
PLAT431_ALERT_2_G Short Inter HL..A  Contact  I1     ..  N1      .       2.86 Ang. 
PLAT431_ALERT_2_G Short Inter HL..A  Contact  I2     ..  N2      .       2.89 Ang. 
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600         23      

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

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  14 ALERT type 2 Indicator that the structure model may be wrong or deficient
   1 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion
   1 ALERT type 5 Informative message, check