(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2009). E65, o2538 [ doi:10.1107/S1600536809037301 ]

13-[4,5-Bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-6-oxa-3,9,12,14-tetrathiabicyclo[9.3.0]tetradec-1(11)-ene

R.-B. Hou, B. Li, T. Che, B.-Z. Yin and L.-X. Wu

Online 26 September 2009

Key indicators

Single-crystal X-ray study
T = 291 K
Mean (C-C) = 0.006 Å
R factor = 0.056
wR factor = 0.170
Data-to-parameter ratio = 21.8

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       4.31 Ratio
PLAT222_ALERT_3_B Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       4.71 Ratio
PLAT230_ALERT_2_B Hirshfeld Test Diff for    S8     --  C14     ..       9.33 su   

Alert level C
CELLV02_ALERT_1_C  The supplied cell volume s.u. differs from that
            calculated from the cell parameter s.u.'s by > 2
            Calculated cell volume su =       5.25
            Cell volume su given      =       3.00
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         C7     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         S8     
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..          6      
PLAT360_ALERT_2_C Short  C(sp3)-C(sp3) Bond  C7     -   C8     ...       1.39 Ang. 
PLAT410_ALERT_2_C Short Intra H...H Contact  H8B    ..  H9B     ..       1.93 Ang. 
PLAT152_ALERT_1_C The Supplied and Calc. Volume s.u. Differ by ...          2 Units
PLAT480_ALERT_4_C Long H...A H-Bond Reported H7B    ..  S2      ..       3.00 Ang. 

Alert level G
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......         18      
PLAT154_ALERT_1_G The su's on the Cell Angles are Equal  (x 10000)       3000 Deg. 

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

   3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   6 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
   1 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check