[Open access]

[Contents scheme]

Acta Cryst. (2013). E69, o1506-o1507
[ doi:10.1107/S1600536813023490 ]

The co-crystal N,N'-bis[(pyridin-1-ium-2-yl)methyl]ethanedithioamide bis(2,6-dinitrobenzoate)-2,6-dinitrobenzoic acid (1/4)

H. D. Arman, T. Miller, P. Poplaukhin and E. R. T. Tiekink


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level C PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.03 PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0045 Ang. PLAT369_ALERT_2_C Long C(sp2)-C(sp2) Bond C7 - C7_a ... 1.53 Ang. PLAT369_ALERT_2_C Long C(sp2)-C(sp2) Bond C22 - C28 ... 1.53 Ang. PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 8.940 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 42 PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF .... 2 PLAT976_ALERT_2_C Negative Residual Density at 0.84A from O16 . -0.41 eA-3
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 ? Do ! PLAT301_ALERT_3_G Note: Main Residue Disorder ................... 2 % PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 4 PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 36
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 9 ALERT level C = Check. Ensure it is not caused by an omission or oversight 5 ALERT level G = General information/check it is not something unexpected 0 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 7 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check

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