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Acta Cryst. (2013). E69, o689
[ doi:10.1107/S1600536813008647 ]

2-[3-(Pyridin-1-ium-2-yl)-1H-pyrazol-1-yl]-6-[3-(pyridin-2-yl)-1H-pyrazol-1-yl]pyridinium sulfate methanol monosolvate

L. Huang and M. Shu


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level C PLAT230_ALERT_2_C Hirshfeld Test Diff for N7 -- C17 .. 5.5 su PLAT230_ALERT_2_C Hirshfeld Test Diff for C2 -- C3 .. 6.0 su PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of S1 PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0049 Ang PLAT420_ALERT_2_C D-H Without Acceptor N4 - H4A ... ? PLAT737_ALERT_1_C D...A Calc 2.713(4), Rep 2.713(10) ...... 2.5 su-Ra N7 -N6 1.555 1.555 # 62 PLAT755_ALERT_4_C D-H Calc 0.86000, Rep 0.860(10) ...... Senseless su N7 -H7 1.555 1.555 # 62 PLAT755_ALERT_4_C D-H Calc 0.86000, Rep 0.860(10) ...... Senseless su N7 -H7 1.555 1.555 # 62 PLAT756_ALERT_4_C H...A Calc 2.35000, Rep 2.350(10) ...... Senseless su H7 -N6 1.555 1.555 # 62 PLAT756_ALERT_4_C H...A Calc 1.88000, Rep 1.880(10) ...... Senseless su H7 -O5 1.555 1.665 # 62 PLAT758_ALERT_4_C D-H..A Calc 106.00, Rep 106.0(10) ...... Senseless su N7 -H7 -N6 1.555 1.555 1.555 # 113 PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 5.001 PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 8 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 3
Alert level G PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 11 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? PLAT007_ALERT_5_G Note: Number of Unrefined D-H Atoms ............ 2 PLAT152_ALERT_1_G The Supplied and Calc. Volume s.1. Differ by ... 4 Units PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature 293 K PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ................... 57 Perc. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 6 O3 -S1 -O2' 1.555 1.555 1.555 33.10 Deg. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 12 O1 -S1 -O1' 1.555 1.555 1.555 9.80 Deg. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 22 O4 -S1 -O3' 1.555 1.555 1.555 44.60 Deg. PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 21
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 14 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 4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 4 ALERT type 2 Indicator that the structure model may be wrong or deficient 5 ALERT type 3 Indicator that the structure quality may be low 10 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check

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