[Open access]

[Contents scheme]

Acta Cryst. (2012). E68, o3493
[ doi:10.1107/S1600536812048362 ]

2,4,6-Trinitrophenyl benzoate

R. Moreno-Fuquen, F. Mosquera, A. R. Kennedy, C. A. Morrison and R. H. De Almeida Santos


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level C PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 2 PLAT915_ALERT_3_C Low Friedel Pair Coverage ...................... 87 Perc.
Alert level G REFLT03_ALERT_4_G ALERT: MoKa measured Friedel data cannot be used to determine absolute structure in a light-atom study EXCEPT under VERY special conditions. It is preferred that Friedel data is merged in such cases. From the CIF: _diffrn_reflns_theta_max 26.98 From the CIF: _reflns_number_total 2758 Count of symmetry unique reflns 1702 Completeness (_total/calc) 162.04% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 1056 Fraction of Friedel pairs measured 0.620 Are heavy atom types Z>Si present no PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ?
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 2 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 0 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 1 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check

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