[Open access]

[Contents scheme]

Acta Cryst. (2012). E68, o3128-o3129
[ doi:10.1107/S1600536812041815 ]

5-(4-Hexyl-1H-1,2,3-triazol-1-yl)-2,1,3-benzoxadiazole

J. A. Key, C. W. Cairo and M. J. Ferguson


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level B CRYSS02_ALERT_3_B The value of _exptl_crystal_size_max is > 1.0 Maximum crystal size given = 1.020
Author Response: The crystals grew as large thin plates. Attempts to cleave the crystal into a more appropriate size resulted in severe fragmentation into very small pieces. Given the very low absorption of the material, it was decided to perform the data collection with a largish crystal rather than risk destroying the crystal entirely.

Alert level C PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 1
Author Response: The (0 1 0) reflection was flagged as having an extremely poor match of Fobs to Fcalc, probably due to beamstop interference. It was omitted from the final refinemnt cycles.
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600          3      

Alert level G PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF .... ? PLAT063_ALERT_4_G Crystal Size Likely too Large for Beam Size .... 1.02 mm
Author Response: See above response to CRYSS02 alert.
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600         23      

0 ALERT level A = Most likely a serious problem - resolve or explain 1 ALERT level B = A potentially serious problem, consider carefully 2 ALERT level C = Check. Ensure it is not caused by an omission or oversight 3 ALERT level G = General information/check it is not something unexpected 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 0 ALERT type 2 Indicator that the structure model may be wrong or deficient 3 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check

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