[Open access]

[Contents scheme]

Acta Cryst. (2013). E69, o324
[ doi:10.1107/S1600536813002961 ]

Tetraethylammonium toluene-4-sulfonate

D. M. Brus, J. Czyrko and K. Brzezinski

Key indicators

checkCIF/PLATON results

No syntax errors found

Alert level C PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ? PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0053 Ang PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 14.572 PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 3.046 PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 5 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 7
Alert level G CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected. CELLZ01_ALERT_1_G ALERT: check formula stoichiometry or atom site occupancies. From the CIF: _cell_formula_units_Z 8 From the CIF: _chemical_formula_sum C15 H27 N O3 S TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff C 120.00 119.99 0.01 H 216.00 216.00 0.00 N 8.00 8.00 0.00 O 24.00 23.96 0.04 S 8.00 7.99 0.01 PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 16 PLAT003_ALERT_2_G Number of Uiso or Uij Restrained Atom Sites .... 12 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings Differ ? PLAT063_ALERT_4_G Crystal Size Likely too Large for Beam Size .... 0.80 mm PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large. 13.17 PLAT301_ALERT_3_G Note: Main Residue Disorder ................... 27 Perc. PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 6 PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms .... ! PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 82
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 6 ALERT level C = Check. Ensure it is not caused by an omission or oversight 12 ALERT level G = General information/check it is not something unexpected 4 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 7 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check

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