(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2010). E66, o540 [ doi:10.1107/S1600536810003880 ]

4-[(E)-(5-tert-Butyl-2-hydroxyphenyl)diazenyl]benzoic acid benzene hemisolvate

T. S. Basu Baul, A. Paul and E. R. T. Tiekink

Online 6 February 2010

Key indicators

Single-crystal X-ray study
T = 100 K
Mean (C-C) = 0.004 Å
R factor = 0.046
wR factor = 0.157
Data-to-parameter ratio = 13.2

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT919_ALERT_3_B Reflection(s) # Likely Affected by the Beamstop           1      

Alert level C
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.595         10      

Alert level G
PLAT154_ALERT_1_G The su's on the Cell Angles are Equal  (x 10000)        200 Deg. 

   0 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
   1 ALERT level C = Check and explain
   1 ALERT level G = General alerts; check

   1 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
   0 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check


checkCIF publication errors

Alert level A
PUBL022_ALERT_1_A There is a mismatched ~ on line 201
              17-membered {...O~hydroxyl~C~2~N~2~C~3~H...O~carbonyl~...HO~carboxylic
              If you require a ~ then it should be escaped
              with a \, i.e. \~
              Otherwise there must be a matching closing ~, e.g. C~2~H~4~
PUBL022_ALERT_1_A There is a mismatched ~ on line 202
              acid~C~4~H}~2~, and incorporate the intramolecular six-membered {...HOC~2~N~2~}
              If you require a ~ then it should be escaped
              with a \, i.e. \~
              Otherwise there must be a matching closing ~, e.g. C~2~H~4~

   2 ALERT level A = Data missing that is essential or data in wrong format
   0 ALERT level G = General alerts. Data that may be required is missing