[Open access]

[Contents scheme]

Acta Cryst. (2013). E69, o346-o347
[ doi:10.1107/S1600536813003012 ]

Benzylammonium heptanoate-heptanoic acid (1/1)

M. H. Wood and S. M. Clarke


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level B PLAT201_ALERT_2_B Isotropic non-H Atoms in Main Residue(s) ....... 4 PLAT919_ALERT_3_B Reflection # Likely Affected by the Beamstop ... 1 PLAT934_ALERT_3_B Number of (Iobs-Icalc)/SigmaW .gt. 10 Outliers . 1
Alert level C PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low .... 46 Perc. PLAT230_ALERT_2_C Hirshfeld Test Diff for C5 -- C6 .. 6.8 su PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C2 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.4 PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0048 Ang PLAT411_ALERT_2_C Short Inter H...H Contact H1D .. H17B .. 2.11 Ang. PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1 C7 H14 O2 PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 19.543 PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 3.496 PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 1 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 9 PLAT918_ALERT_3_C Reflection(s) # with I(obs) much smaller I(calc) 1 PLAT939_ALERT_3_C Large Value of Not (SHELXL) Weight Optimized S . 54.18
Alert level G PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 8 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? PLAT007_ALERT_5_G Note: Number of Unrefined D-H Atoms ............ 4 PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings Differ ? PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large. 0.13 PLAT301_ALERT_3_G Note: Main Residue Disorder ................... 19 Perc. PLAT773_ALERT_2_G Check long C-C Bond in CIF: C18 -- C19 . 1.73 Ang. PLAT773_ALERT_2_G Check long C-C Bond in CIF: C18' -- C19' . 1.70 Ang. PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms .... ! PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 10 PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 87
0 ALERT level A = Most likely a serious problem - resolve or explain 3 ALERT level B = A potentially serious problem, consider carefully 13 ALERT level C = Check. Ensure it is not caused by an omission or oversight 11 ALERT level G = General information/check it is not something unexpected 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 9 ALERT type 2 Indicator that the structure model may be wrong or deficient 12 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion 3 ALERT type 5 Informative message, check

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