(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2013). E69, o50
[ doi:10.1107/S1600536812049677 ]

2,2-Dimethyl-5-(2-nitrobenzylidene)-1,3-dioxane-4,6-dione

F. García-Álvarez, N. Romero, C. E. Lobato-García, J. L. Terán and A. Mendoza

Key indicators

Single-crystal X-ray study
T = 130 K
Mean (C-C) = 0.002 Å
R factor = 0.035
wR factor = 0.088
Data-to-parameter ratio = 12.4

checkCIF/PLATON results

No syntax errors found




Alert level B
            Crystal system given = triclinic
PLAT910_ALERT_3_B Missing # of FCF Reflections Below Th(Min) .....         12      

Alert level C
PLAT220_ALERT_2_C Large Non-Solvent    O     Ueq(max)/Ueq(min) ...        3.1 Ratio
PLAT230_ALERT_2_C Hirshfeld Test Diff for    O6     --  C5      ..        5.1 su   
PLAT230_ALERT_2_C Hirshfeld Test Diff for    N2     --  C14     ..        6.0 su   

Alert level G
PLAT005_ALERT_5_G No _iucr_refine_instructions_details  in the CIF          ?
PLAT909_ALERT_3_G Percentage of Observed Data at Theta(Max) still          75 Perc.

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

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