(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, o1769-o1772 [ doi:10.1107/S1600536804020380 ]

Bis[trimethyl(tetradecyl)ammonium] 7-hydroxy-8-phenyldiazenyl-7,8-dihydronaphthalene-1,3-disulfonate 1.8-hydrate: ionic self-assembly

C. F. J. Faul, M. Antonietti and W. Massa

Online 18 September 2004

Key indicators

Single-crystal X-ray study
T = 193 K
Mean (C-C) = 0.006 Å
Disorder in solvent or counterion
R factor = 0.052
wR factor = 0.075
Data-to-parameter ratio = 17.4

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT026_ALERT_3_B Ratio Observed / Unique Reflections too Low ....         32 Perc. 
PLAT731_ALERT_1_B Bond    Calc     0.91(5), Rep   0.899(10) ......       5.00 su-Rat
              O2   -H21     1.555   1.555                                       

Alert level C
GOODF01_ALERT_2_C  The least squares goodness of fit parameter lies
            outside the range 0.80 <> 2.00
            Goodness of fit given =      0.745
RINTA01_ALERT_3_C  The value of Rint is greater than 0.10
            Rint given   0.106
PLAT020_ALERT_3_C The value of Rint is greater than 0.10 .........       0.11       
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.97       
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT077_ALERT_4_C Unitcell contains non-integer number of atoms ..          ?
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors  for         S2     
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      40.00 Perc. 
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          6       
PLAT353_ALERT_3_C Long    N-H Bond (0.87A)   N4     -   H4     ...       1.01 Ang.  
PLAT731_ALERT_1_C Bond    Calc     0.89(3), Rep   0.895(10) ......       3.00 su-Rat
              O2   -H22     1.555   1.555                                       
PLAT732_ALERT_1_C Angle   Calc      109(5), Rep   109.4(16) ......       3.12 su-Rat
              H22  -O2   -H21     1.555   1.555   1.555                         
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          4       
              H2 O                                                              

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

   6 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   2 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
   4 ALERT type 4 Improvement, methodology, query or suggestion