(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2008). E64, o1007 [ doi:10.1107/S1600536808012695 ]

3,3,4,4,5,5-Hexafluoro-1,2-bis(5-formyl-2-methylsulfanyl-3-thienyl)cyclopent-1-ene

Q. Tu, C. Fan, G. Liu, M. Li and S. W. Ng

Online 7 May 2008

Key indicators

Single-crystal X-ray study
T = 291 K
Mean (C-C) = 0.003 Å
Disorder in main residue
R factor = 0.049
wR factor = 0.141
Data-to-parameter ratio = 15.4

checkCIF/PLATON results

No syntax errors found




Alert level C
DIFMX01_ALERT_2_C  The maximum difference density is > 0.1*ZMAX*0.75
            _refine_diff_density_max given =      1.276
            Test value =      1.200
DIFMX02_ALERT_1_C  The maximum difference density is > 0.1*ZMAX*0.75
            The relevant atom site should be identified.
PLAT097_ALERT_2_C Maximum (Positive) Residual Density ............       1.28 e/A   
PLAT180_ALERT_3_C Check Cell Rounding: # of Values Ending with 0 =          3      
PLAT230_ALERT_2_C Hirshfeld Test Diff for    F6     -   C8      ..       5.06 su   
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C8     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C7'     
PLAT301_ALERT_3_C Main Residue  Disorder .........................       9.00 Perc.

Alert level G
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......         32      

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

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   5 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