(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2008). E64, o962 [ doi:10.1107/S1600536808010635 ]

3,3,4,4,5,5-Hexafluoro-1,2-bis[5-(2-fluoro-4'-undecyloxybiphenyl-4-yl)-2-methyl-3-thienyl]cyclopentene

M. Frigoli, J. Marrot, G. H. Mehl and C. Larpent

Online 3 May 2008

Key indicators

Single-crystal X-ray study
T = 100 K
Mean (C-C) = 0.002 Å
Disorder in main residue
R factor = 0.050
wR factor = 0.156
Data-to-parameter ratio = 23.0

checkCIF/PLATON results

No syntax errors found




Alert level B
DIFMX01_ALERT_2_B  The maximum difference density is > 0.1*ZMAX*1.00
            _refine_diff_density_max given =      2.074
            Test value =      1.600
PLAT097_ALERT_2_B Maximum (Positive) Residual Density ............       2.07 e/A   
PLAT230_ALERT_2_B Hirshfeld Test Diff for    C28A   -   C29A    ..       8.30 su   

Alert level C
DIFMX02_ALERT_1_C  The maximum difference density is > 0.1*ZMAX*0.75
            The relevant atom site should be identified.
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.74      
PLAT213_ALERT_2_C Atom F2B     has ADP max/min Ratio .............       3.10 prola
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.70 Ratio
PLAT220_ALERT_2_C Large Non-Solvent    F     Ueq(max)/Ueq(min) ...       3.25 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.15 Ratio
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C2B     
PLAT301_ALERT_3_C Main Residue  Disorder .........................       3.00 Perc.
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C9A    -   C10A   ...       1.38 Ang. 
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C9B    -   C10B   ...       1.39 Ang. 
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C11B   -   C12B   ...       1.39 Ang. 
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C12A   -   C13A   ...       1.38 Ang. 
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C12B   -   C13B   ...       1.38 Ang. 
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      19.00 Deg. 
              F5A  -C10A -H10A    1.555   1.555   1.555                        
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......       3.40 Deg. 
              F4A  -C12A -H12A    1.555   1.555   1.555                        
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......       3.90 Deg. 
              F5B  -C10B -H10B    1.555   1.555   1.555                        
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......       3.50 Deg. 
              F4B  -C12B -H12B    1.555   1.555   1.555                        

Alert level G
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          2      

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

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  17 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
   0 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check