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Acta Cryst. (2011). E67, o1093  [ doi:10.1107/S1600536811012748 ]

3-Methyl-6-trichloromethyl-1,2,4-triazolo[3,4-b][1,3,4]thiadiazole

W. Jia, Z. Wang, X. Jia, J. Zhang and W. Wang

Online 13 April 2011


Key indicators

checkCIF/PLATON results

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Alert level A PLAT430_ALERT_2_A Short Inter D...A Contact S1 .. N2 .. 2.78 Ang.
Author Response: Some re-distribution of charges between the atoms S1 and N2 gives rise to electrostatic interactions between the neighbouring molecules.

Alert level B PLAT934_ALERT_3_B Number of (Iobs-Icalc)/SigmaW .gt. 10 Outliers . 3
Alert level C PLAT431_ALERT_2_C Short Inter HL..A Contact Cl3 .. N1 .. 3.16 Ang. PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 14 PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L= 0.600 2 PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF .... 5 PLAT918_ALERT_3_C Reflection(s) # with I(obs) much smaller I(calc) 3
Alert level G PLAT128_ALERT_4_G Alternate Setting of Space-group P21/c ....... P21/n PLAT432_ALERT_2_G Short Inter X...Y Contact N2 .. C3 .. 2.99 Ang.
1 ALERT level A = Most likely a serious problem - resolve or explain 1 ALERT level B = A potentially serious problem, consider carefully 5 ALERT level C = Check. Ensure it is not caused by an omission or oversight 2 ALERT level G = General information/check it is not something unexpected 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 3 ALERT type 2 Indicator that the structure model may be wrong or deficient 4 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

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