(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2011). E67, o821 [ doi:10.1107/S1600536811007823 ]

4,4',5,5'-Tetrakis(benzylsulfanyl)tetrathiafulvalene

C.-X. Yu, Y.-L. Zhu, Z.-X. Chen, M.-Z. Lu and K. Wang

Online 9 March 2011

Key indicators

Single-crystal X-ray study
T = 296 K
Mean (C-C) = 0.008 Å
R factor = 0.048
wR factor = 0.157
Data-to-parameter ratio = 15.0

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT331_ALERT_2_B Small Average Phenyl   C-C Dist. C12    -C17           1.36 Ang. 
PLAT331_ALERT_2_B Small Average Phenyl   C-C Dist. C22    -C27           1.36 Ang. 
PLAT331_ALERT_2_B Small Average Phenyl   C-C Dist. C29    -C34           1.36 Ang. 
PLAT919_ALERT_3_B Reflection # Likely Affected by the Beamstop ...          2      
PLAT934_ALERT_3_B Number of (Iobs-Icalc)/SigmaW .gt. 10 Outliers .          3      

Alert level C
PLAT194_ALERT_1_C Missing _cell_measurement_reflns_used datum ....          ?
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C25    --  C26     ..       5.80 su   
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C11     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C28     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C5     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C12     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C22     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C29     
PLAT331_ALERT_2_C Small Average Phenyl   C-C Dist. C5     -C10           1.36 Ang. 
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..          8      
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2      
              C34 H28 S8                                                       
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.595         61      
PLAT918_ALERT_3_C Reflection(s) # with I(obs) much smaller I(calc)          2      

Alert level G
PLAT154_ALERT_1_G The su's on the Cell Angles are Equal  (x 10000)        200 Deg. 
PLAT804_ALERT_5_G ARU-Pack Problem in PLATON Analysis ............          1 Times
PLAT909_ALERT_3_G Percentage of Observed Data at Theta(Max) still          33 Perc.

   0 ALERT level A = Most likely a serious problem - resolve or explain
   5 ALERT level B = A potentially serious problem, consider carefully
  13 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

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  11 ALERT type 2 Indicator that the structure model may be wrong or deficient
   6 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion
   1 ALERT type 5 Informative message, check