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Acta Cryst. (2013). E69, o1753-o1754
[ doi:10.1107/S1600536813030080 ]

Bis{4-[(E)-2-(1H-indol-3-yl)ethen­yl]-1-methyl­pyridinium} 4-chloro­benzene­sulfonate nitrate

H.-K. Fun, C. K. Quah, N. Boonnak and S. Chantrapromma


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 0.254 PLAT088_ALERT_3_C Poor Data / Parameter Ratio .................... 9.78 PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 3.00 PLAT234_ALERT_4_C Large Hirshfeld Difference N3 -- C25 .. 0.19 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C1A -- C6A .. 0.16 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C3A -- C4A .. 0.17 Ang. PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of N5 Check PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0050 Ang. PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 2.056 Check PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.595 97 PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF .... 1 PLAT918_ALERT_3_C Reflection(s) # with I(obs) much smaller I(calc) 2 Check
Alert level G PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 58 Note PLAT003_ALERT_2_G Number of Uiso or Uij Restrained non-H Atoms ... 22 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF Please Do ! PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms .............. 3 Why ? PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large. 0.16 PLAT230_ALERT_2_G Hirshfeld Test Diff for C29 -- C30 .. 5.2 su PLAT230_ALERT_2_G Hirshfeld Test Diff for Cl1A -- C4A .. 5.2 su PLAT230_ALERT_2_G Hirshfeld Test Diff for S1A -- O3A .. 5.2 su PLAT301_ALERT_3_G Main Residue Disorder ............ Percentage = 62 Note PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 7 PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms .... ! Info PLAT860_ALERT_3_G Number of Least-Squares Restraints ............. 206 Note PLAT909_ALERT_3_G Percentage of Observed Data at Theta(Max) still 41 % PLAT910_ALERT_3_G Missing # of FCF Reflections Below Th(Min) ..... 3 Why ? PLAT960_ALERT_3_G Number of Intensities with I < - 2*sig(I) ... 1
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 12 ALERT level C = Check. Ensure it is not caused by an omission or oversight 15 ALERT level G = General information/check it is not something unexpected 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 7 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 5 ALERT type 4 Improvement, methodology, query or suggestion 3 ALERT type 5 Informative message, check

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