[Open access]

[Contents scheme]

Acta Cryst. (2012). E68, o3349
[ doi:10.1107/S1600536812046247 ]

Quinolinium 8-hydroxy-7-iodoquinoline-5-sulfonate 0.8-hydrate

G. Smith


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level B PLAT201_ALERT_2_B Isotropic non-H Atoms in Main Residue(s) ....... 10 PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 5.3 Ratio PLAT915_ALERT_3_B Low Friedel Pair Coverage ...................... 47 Perc.
Alert level C PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ ? PLAT342_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0092 Ang PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 3.302 PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 5
Alert level G REFLT03_ALERT_4_G WARNING: Large fraction of Friedel related reflns may be needed to determine absolute structure From the CIF: _diffrn_reflns_theta_max 28.92 From the CIF: _reflns_number_total 3207 Count of symmetry unique reflns 2418 Completeness (_total/calc) 132.63% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 789 Fraction of Friedel pairs measured 0.326 Are heavy atom types Z>Si present yes PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? PLAT007_ALERT_5_G Note: Number of Unrefined D-H Atoms ............ 5 PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings Differ ? PLAT242_ALERT_2_G Check Low Ueq as Compared to Neighbors for C10B PLAT301_ALERT_3_G Note: Main Residue Disorder ................... 38 Perc. PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ................... 100 Perc. PLAT335_ALERT_2_G Check Large C6 Ring C-C Range C5B -C10B 0.15 Ang. PLAT431_ALERT_2_G Short Inter HL..A Contact I7 .. O51 . 3.03 Ang. PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd. # 4 H2 O PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms .... ! PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 254
0 ALERT level A = Most likely a serious problem - resolve or explain 3 ALERT level B = A potentially serious problem, consider carefully 4 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 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 5 ALERT type 2 Indicator that the structure model may be wrong or deficient 5 ALERT type 3 Indicator that the structure quality may be low 4 ALERT type 4 Improvement, methodology, query or suggestion 3 ALERT type 5 Informative message, check

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