(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2012). E68, o1533
[ doi:10.1107/S160053681201731X ]

Methyl 3-(2-hydroxybenzylidene)-2-methyldithiocarbazate

S. K. S. Hazari, S. Suarez, B. Ganguly, F. Doctorovich and T. G. Roy

Online 25 April 2012

Key indicators

Single-crystal X-ray study
T = 298 K
Mean (C-C) = 0.004 Å
R factor = 0.053
wR factor = 0.171
Data-to-parameter ratio = 19.7

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT934_ALERT_3_B Number of (Iobs-Icalc)/SigmaW .gt. 10 Outliers .          1      

Alert level C
PLAT412_ALERT_2_C Short Intra XH3 .. XHn     H7     ..  H8A     ..       1.80 Ang. 
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          8      
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600        250      

Alert level G
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ....          ?
PLAT194_ALERT_1_G Missing _cell_measurement_reflns_used datum ....          ?
PLAT380_ALERT_4_G Check Incorrectly? Oriented X(sp2)-Methyl Moiety         C8     

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

   1 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
   2 ALERT type 3 Indicator that the structure quality may be low
   2 ALERT type 4 Improvement, methodology, query or suggestion
   1 ALERT type 5 Informative message, check