(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2013). E69, o178
[ doi:10.1107/S1600536812051008 ]

Benzyl N-[(Z)-(1-methyl-2-sulfanylpropylidene)amino]carbamodithioate

M. K. bin Break, S. Mehta, M. I. M. Tahir, K. A. Crouse and T.-J. Khoo

Key indicators

Single-crystal X-ray study
T = 100 K
Mean (C-C) = 0.004 Å
R factor = 0.044
wR factor = 0.123
Data-to-parameter ratio = 16.9

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......      0.975      
PLAT125_ALERT_4_C No '_symmetry_space_group_name_Hall' Given .....          ?
PLAT213_ALERT_2_C Atom C16             has ADP max/min Ratio .....        3.2 oblat
PLAT230_ALERT_2_C Hirshfeld Test Diff for    S15    --  C14     ..        5.1 su   
PLAT420_ALERT_2_C D-H Without Acceptor       S15    -   H151   ...          ?      
PLAT480_ALERT_4_C Long H...A H-Bond Reported H151   ..  S3      ..       2.96 Ang. 
PLAT481_ALERT_4_C Long D...A H-Bond Reported S15    ..  S3      ..       4.19 Ang. 
PLAT715_ALERT_1_C D-H     Unknown or Inconsistent Label ..........          .     
PLAT776_ALERT_1_C Suspect D-H Dist in CIF:   S15    --  H151    ..       1.38 Ang. 
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          1      
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600         20      
PLAT939_ALERT_3_C Large Value of Not (SHELXL) Weight Optimized S .      11.17      

Alert level G
PLAT005_ALERT_5_G No _iucr_refine_instructions_details  in the CIF          ?
PLAT007_ALERT_5_G Note: Number of Unrefined D-H Atoms ............          2      
PLAT793_ALERT_4_G The Model has Chirality at C14     (Verify) ....          R      
PLAT809_ALERT_1_G Can not Parse the SHELXL Weighting Scheme String          !
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600         53      
PLAT929_ALERT_5_G No Weight Pars,Obs and Calc R1,wR2,S not checked          !
PLAT960_ALERT_3_G Number of Intensities with I .LT. - 2*sig(I) ...          2      

   0 ALERT level A = Most likely a serious problem - resolve or explain
   0 ALERT level B = A potentially serious problem, consider carefully
  12 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

   3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   3 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
   5 ALERT type 4 Improvement, methodology, query or suggestion
   3 ALERT type 5 Informative message, check