(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2012). E68, o3132
[ doi:10.1107/S1600536812041839 ]

1-[1-(2,1,3-Benzoxadiazol-5-ylmethyl)-1H-1,2,3-triazol-4-yl]hexan-1-one

J. A. Key, C. W. Cairo and R. McDonald

Key indicators

Single-crystal X-ray study
T = 173 K
Mean (C-C) = 0.002 Å
R factor = 0.040
wR factor = 0.091
Data-to-parameter ratio = 15.3

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          1

Author Response: The (1 0 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.

PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF ....          1

Author Response: See above response to PLAT910 alert.


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 ....       0.74 mm   
PLAT870_ALERT_4_G ALERTS Related to Twinning Effects Suppressed ..          !
PLAT931_ALERT_5_G Check Twin Law ( 1 0 -2)[       ] Estimated BASF       0.21

Author Response: The calculated BASF twin fraction was 0.2289(16).


   0 ALERT level A = Most likely a serious problem - resolve or explain
   0 ALERT level B = A potentially serious problem, consider carefully
   2 ALERT level C = Check. Ensure it is not caused by an omission or oversight
   4 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
   2 ALERT type 3 Indicator that the structure quality may be low
   2 ALERT type 4 Improvement, methodology, query or suggestion
   2 ALERT type 5 Informative message, check