(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2012). E68, o3298-o3299
[ doi:10.1107/S1600536812045254 ]

1,2-Bis{4-[1-(anthracen-9-ylmethyl)-1H-1,2,3-triazol-4-yl]phenyl}-1,2-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]ethane

K. Mulla, Y. Zhao and L. N. Dawe

Key indicators

Single-crystal X-ray study
T = 168 K
Mean (C-C) = 0.004 Å
Disorder in main residue
R factor = 0.058
wR factor = 0.160
Data-to-parameter ratio = 14.9

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         S3     
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds ...............     0.0043 Ang  
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C2     -   C3     ...       1.35 Ang. 
PLAT413_ALERT_2_C Short Inter XH3 .. XHn     H7     ..  H29E    ..       2.10 Ang. 
PLAT480_ALERT_4_C Long H...A H-Bond Reported H25    ..  S2      ..       3.00 Ang. 
PLAT906_ALERT_3_C Large K value in the Analysis of Variance ......      6.170      
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....         10      
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600          2      

Alert level G
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite          6

Author Response: One terminal S-Me group was disordered with two orientations; S4-C29 (and corresponding H-atoms) had occupancy 0.809(5) while S4A-C29A (and corresponding H-atoms) had occupancy 0.191(5). A distance restraint (SADI) was applied to the S3-C28, S4-C29 and S4A-C29A bonds.

PLAT005_ALERT_5_G No _iucr_refine_instructions_details  in CIF ...          ?
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large.       8.58      
PLAT242_ALERT_2_G Check Low       Ueq as Compared to Neighbors for         S4     
PLAT301_ALERT_3_G Note: Main Residue  Disorder ...................          6 Perc.

PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          3

PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600          5      

   0 ALERT level A = Most likely a serious problem - resolve or explain
   0 ALERT level B = A potentially serious problem, consider carefully
   8 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

   0 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
   6 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