[Open access]

[Contents scheme]

Acta Cryst. (2012). E68, o3335
[ doi:10.1107/S1600536812045746 ]

(S)-(-)-1-Phenylethanaminium hexanoate

M. H. Wood and S. M. Clarke


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level C PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0043 Ang PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 2.084 PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 6
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 25.35 From the CIF: _reflns_number_total 1461 Count of symmetry unique reflns 1466 Completeness (_total/calc) 99.66% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 0 Fraction of Friedel pairs measured 0.000 Are heavy atom types Z>Si present no PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ... ? PLAT007_ALERT_5_G Note: Number of Unrefined D-H Atoms ............ 3 PLAT152_ALERT_1_G The Supplied and Calc. Volume s.1. Differ by ... 5 Units PLAT791_ALERT_4_G Note: The Model has Chirality at C7 (Verify) S PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 3
0 ALERT level A = Most likely a serious problem - resolve or explain 0 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 1 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 3 ALERT type 3 Indicator that the structure quality may be low 3 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check

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