(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2012). E68, o1423-o1424
[ doi:10.1107/S1600536812015814 ]

9,10-Dioxoanthracene-1,4-diyl bis(4-methylbenzenesulfonate)

T. Teerawatananond, C. Kerdsamut, S. Kokpol and N. Muangsin

Online 18 April 2012

Key indicators

Single-crystal X-ray study
T = 296 K, P = 0.0 kPa
Mean (C-C) = 0.003 Å
R factor = 0.044
wR factor = 0.127
Data-to-parameter ratio = 16.4

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1      
              C28 H20 O8 S2                                                    
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600         18      
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600         13      

Alert level G
PLAT003_ALERT_2_G Number of Uiso or Uij Restrained Atom Sites ....         38      
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ....          ?
PLAT154_ALERT_1_G The su's on the Cell Angles are Equal ..........    0.00100 Deg. 
PLAT380_ALERT_4_G Check Incorrectly? Oriented X(sp2)-Methyl Moiety        C17     
PLAT380_ALERT_4_G Check Incorrectly? Oriented X(sp2)-Methyl Moiety        C24     
PLAT432_ALERT_2_G Short Inter X...Y Contact  O6     ..  C10     ..       3.01 Ang. 
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......        346      

   0 ALERT level A = Most likely a serious problem - resolve or explain
   0 ALERT level B = A potentially serious problem, consider carefully
   3 ALERT level C = Check. Ensure it is not caused by an omission or oversight
   7 ALERT level G = General information/check it is not something unexpected

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   2 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
   4 ALERT type 4 Improvement, methodology, query or suggestion
   1 ALERT type 5 Informative message, check