[Open access]

[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

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

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