[Open access]

[Contents scheme]

Acta Cryst. (2013). E69, o1782-o1783
[ doi:10.1107/S1600536813030857 ]

2,9-Dimethyl-1,10-phenanthrolin-1-ium 2,4,5-tri­carb­oxy­benzoate monohydrate

K.-L. Zhong


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level C RFACR01_ALERT_3_C The value of the weighted R factor is > 0.25 Weighted R factor given 0.272 RINTA01_ALERT_3_C The value of Rint is greater than 0.12 Rint given 0.172 PLAT020_ALERT_3_C The value of Rint is greater than 0.12 ......... 0.172 PLAT084_ALERT_3_C High wR2 Value (i.e. > 0.25) ................... 0.27 PLAT242_ALERT_2_C Low Ueq as Compared to Neighbors for ..... C36 Check PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.9 Note PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0054 Ang. PLAT369_ALERT_2_C Long C(sp2)-C(sp2) Bond C29 - C35 ... 1.53 Ang. PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 9.017 Check PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 2.282 Check PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 5 Why ?
Alert level G PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 3 Note PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF Please Do ! PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms .............. 6 Why ? PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings Differ Please Check PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large. 0.13 PLAT380_ALERT_4_G Incorrectly? Oriented X(sp2)-Methyl Moiety ..... C13 Check PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 2 PLAT860_ALERT_3_G Number of Least-Squares Restraints ............. 3 Note
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 11 ALERT level C = Check. Ensure it is not caused by an omission or oversight 8 ALERT level G = General information/check it is not something unexpected 1 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 9 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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