(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2011). E67, o80-o81 [ doi:10.1107/S1600536810050683 ]

1,3-Bis[(3-allylimidazol-3-ium-1-yl)methyl]benzene bis(hexafluoridophosphate)

R. A. Haque, M. Z. Ghdhayeb, H. H. Abdallah, C. K. Quah and H.-K. Fun

Online 11 December 2010

Key indicators

Single-crystal X-ray study
T = 296 K
Mean (C-C) = 0.007 Å
Disorder in main residue
R factor = 0.108
wR factor = 0.201
Data-to-parameter ratio = 12.1

checkCIF/PLATON results

No syntax errors found




Alert level C
RFACG01_ALERT_3_C  The value of the R factor is > 0.10
            R factor given   0.108
SHFSU01_ALERT_2_C  Test not performed. _refine_ls_shift/su_max and
            _refine_ls_shift/esd_max not present.
            Absolute value of the parameter shift to su ratio given   0.001
PLAT082_ALERT_2_C High R1 Value ..................................       0.11      
PLAT214_ALERT_2_C Atom F12A    (Anion/Solvent) ADP max/min Ratio         4.30 prola
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.52 Ratio
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        N3B     
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.14      
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..          7      
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          1      
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         P1A     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         P2A     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         P2B     

Alert level G
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large.      16.25      
PLAT301_ALERT_3_G Note: Main Residue  Disorder ...................      29.00 Perc.
PLAT432_ALERT_2_G Short Inter X...Y Contact  C13A   ..  C19B    ..       2.98 Ang. 
PLAT432_ALERT_2_G Short Inter X...Y Contact  C13A   ..  C18B    ..       3.13 Ang. 
PLAT432_ALERT_2_G Short Inter X...Y Contact  C17A   ..  F3B     ..       2.78 Ang. 
PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ...................      44.00 Perc.
PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms ....          !

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

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