(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2008). E64, o1485 [ doi:10.1107/S1600536808017856 ]

Ethyl 4-(3-benzoylthioureido)benzoate

S. Saeed, M. H. Bhatti, U. Yunus and P. G. Jones

Online 12 July 2008

Key indicators

Single-crystal X-ray study
T = 100 K
Mean (C-C) = 0.002 Å
R factor = 0.037
wR factor = 0.093
Data-to-parameter ratio = 23.5

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT230_ALERT_2_C Hirshfeld Test Diff for    S      --  C8      ..       5.55 su   
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.97      
PLAT480_ALERT_4_C Long H...A H-Bond Reported H3     ..  S       ..       3.04 Ang. 
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Labels ..........          2      

Alert level G
ABSTM02_ALERT_3_G  When printed, the submitted absorption T values will be
            replaced by the scaled T values. Since the ratio of scaled T's
            is identical to the ratio of reported T values, the scaling
            does not imply a change to the absorption corrections used in
            the study.
            Ratio of Tmax expected/reported      0.971
            Tmax scaled      0.971 Tmin scaled      0.916

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

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   1 ALERT type 2 Indicator that the structure model may be wrong or deficient
   1 ALERT type 3 Indicator that the structure quality may be low
   3 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check