(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2012). E68, o2076-o2077
[ doi:10.1107/S1600536812025202 ]

3,3-Bis[(4-methoxyphenyl)sulfanyl]-1-methylpiperidin-2-one

I. Caracelli, P. R. Olivato, C. R. Cerqueira, J. M. M. Santos, S. W. Ng and E. R. T. Tiekink

Key indicators

Single-crystal X-ray study
T = 100 K
Mean (C-C) = 0.002 Å
R factor = 0.029
wR factor = 0.076
Data-to-parameter ratio = 15.8

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......      0.971      
PLAT143_ALERT_4_C su on c - Axis Small or Missing ................    0.00020 Ang. 
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600          5      
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600        103      
PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF ....          2      

Alert level G
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ....          ?
PLAT128_ALERT_4_G Alternate Setting of Space-group P21/c   .......      P21/n      

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


checkCIF publication errors

Alert level A
PUBL024_ALERT_1_A The number of authors is greater than 5.
              Please specify the role of each of the co-authors
              for your paper.

Author Response: The contribution of the authors to this submission is as follows: Caracelli - co-responsible for final crystallography and write-up Ng - responsible for the data collection and preliminary cryst. anal. Olivato - co-supervisor of students Cerqueira - responsible for the synthesis and crystallization Santos - responsible for the synthesis and crystallization Tiekink - co-responsible for final crystallography and write-up


   1 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