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Acta Cryst. (2013). E69, o1247-o1248  [ doi:10.1107/S1600536813018795 ]

7-Benzyl-3-methyl-6-phenylimidazo[2,1-b][1,3]thiazol-7-ium chloride 0.75-hydrate

H. Guo-Li, L. Bo and K. Jun-Feng


Key indicators

checkCIF/PLATON results

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Alert level B PLAT420_ALERT_2_B D-H Without Acceptor *O2W - *H2WA ... ? Check PLAT420_ALERT_2_B D-H Without Acceptor *O2W - *H2WB ... ? Check
Alert level C PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ ? Check PLAT077_ALERT_4_C Unitcell contains non-integer number of atoms .. ? PLAT230_ALERT_2_C Hirshfeld Test Diff for S1 -- C10 .. 6.0 su PLAT230_ALERT_2_C Hirshfeld Test Diff for N1 -- C9 .. 5.7 su PLAT230_ALERT_2_C Hirshfeld Test Diff for C1 -- C2 .. 5.3 su PLAT230_ALERT_2_C Hirshfeld Test Diff for C16 -- C17 .. 5.7 su PLAT230_ALERT_2_C Hirshfeld Test Diff for S2 -- C29 .. 6.0 su PLAT230_ALERT_2_C Hirshfeld Test Diff for C20 -- C25 .. 6.3 su PLAT230_ALERT_2_C Hirshfeld Test Diff for C23 -- C24 .. 5.3 su PLAT245_ALERT_2_C U(iso) H4 Smaller than U(eq) C4 by ... 0.016 AngSq PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0072 Ang. PLAT411_ALERT_2_C Short Inter H...H Contact H10 .. H36 .. 2.14 Ang. PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 2.609 PLAT915_ALERT_3_C Low Friedel Pair Coverage ...................... 70 % PLAT918_ALERT_3_C Reflection(s) # with I(obs) much smaller I(calc) 2
Alert level G PLAT003_ALERT_2_G Number of Uiso or Uij Restrained non-H Atoms ... 4 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? Do ! PLAT007_ALERT_5_G Note: Number of Unrefined Donor-H Atoms ........ 6 PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ................... 43 % PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 6 PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 15 PLAT961_ALERT_5_G Dataset Contains no Negative Intensities ....... ! Check
0 ALERT level A = Most likely a serious problem - resolve or explain 2 ALERT level B = A potentially serious problem, consider carefully 15 ALERT level C = Check. Ensure it is not caused by an omission or oversight 7 ALERT level G = General information/check it is not something unexpected 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 12 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 3 ALERT type 4 Improvement, methodology, query or suggestion 3 ALERT type 5 Informative message, check

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