[Open access]

[Contents scheme]

Acta Cryst. (2012). E68, o2652
[ doi:10.1107/S1600536812034034 ]

4-Nitro-1-[(trimethylsilyl)ethynyl]benzene: low-temperature polymorph at 100 K

J. N. Millican, F. R. Fronczek and S. F. Watkins

Key indicators

checkCIF/PLATON results

No syntax errors found

Alert level B PLAT230_ALERT_2_B Hirshfeld Test Diff for Si1 -- C1 .. 7.4 su
Alert level C STRVA01_ALERT_4_C Flack test results are ambiguous. From the CIF: _refine_ls_abs_structure_Flack 0.350 From the CIF: _refine_ls_abs_structure_Flack_su 0.150 PLAT033_ALERT_4_C Flack x Parameter Value Deviates from Zero ..... 0.350 PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 2
Alert level G REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max 33.75 From the CIF: _reflns_number_total 4690 Count of symmetry unique reflns 2738 Completeness (_total/calc) 171.29% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 1952 Fraction of Friedel pairs measured 0.713 Are heavy atom types Z>Si present yes PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF .... ? PLAT115_ALERT_5_G ADDSYM Detects Noncrystallographic Inversion ... 100 Perc. PLAT158_ALERT_4_G The Input Unitcell is NOT Standard/Reduced ..... ? PLAT371_ALERT_2_G Long C(sp2)-C(sp1) Bond C2 - C3 ... 1.44 Ang. PLAT917_ALERT_2_G The FCF is likely NOT based on a BASF/TWIN Flack !
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 6 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 1 ALERT type 3 Indicator that the structure quality may be low 4 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check

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