Acta Cryst. (2010). E66, o2671  [ doi:10.1107/S160053681003833X ]

[(Methylcarbamothioyl)disulfanyl]methyl N-methylcarbamodithioate

H. Khan, M. Aziz, C. Neuhausen, G. Murtaza and F. Shaheen

Online 30 September 2010

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean (N-C) = 0.003 Å
• R factor = 0.040
• wR factor = 0.103
• Data-to-parameter ratio = 18.7

checkCIF/PLATON results

No syntax errors found




Alert level C
REFLT03_ALERT_3_C  Reflection count < 95% complete
           From the CIF: _diffrn_reflns_theta_max           26.37
           From the CIF: _diffrn_reflns_theta_full          25.00
           From the CIF: _reflns_number_total               2077
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         2229
           Completeness (_total/calc)             93.18%
PLAT022_ALERT_3_C Ratio Unique / Expected Reflections too Low ....       0.93      
PLAT028_ALERT_3_C _diffrn_measured_fraction_theta_max  Low .......       0.93      
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          9      
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600        122      
PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings  Differ          ?
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT194_ALERT_1_C Missing _cell_measurement_reflns_used datum ....          ?
PLAT195_ALERT_1_C Missing _cell_measurement_theta_max   datum ....          ?
PLAT196_ALERT_1_C Missing _cell_measurement_theta_min   datum ....          ?
PLAT480_ALERT_4_C Long H...A H-Bond Reported H1     ..  S3      ..       3.02 Ang. 
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600         23      

Alert level G
PLAT154_ALERT_1_G The su's on the Cell Angles are Equal  (x 10000)       3000 Deg. 
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported   _diffrn_ambient_temperature        293 K    

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

   7 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
   5 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

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