(IUCr) Crystallography Journals Online checkcif report

[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

Single-crystal X-ray study
T = 173 K
Mean (C-C) = 0.002 Å
R factor = 0.036
wR factor = 0.099
Data-to-parameter ratio = 17.2

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