(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2012). E68, o191-o192 [ doi:10.1107/S1600536811053542 ]

6,6'-Di-tert-butyl-4,4'-dimethoxy-2,2'-[1,3-diazinane-1,3-diylbis(methylene)]diphenol 0.19-hydrate

A. Rivera, D. M. González, J. Ríos-Motta, K. Fejfarová and M. Dusek

Online 21 December 2011

Key indicators

Single-crystal X-ray study
T = 120 K
Mean (C-C) = 0.001 Å
H-atom completeness 100%
Disorder in solvent or counterion
R factor = 0.035
wR factor = 0.122
Data-to-parameter ratio = 15.0

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT934_ALERT_3_B Number of (Iobs-Icalc)/SigmaW .gt. 10 Outliers .          2

Author Response: The differences concern very weak reflections with minimum influence on the refinement results


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 =      2.640

Author Response: For explanation how Jana2006 calculates g.o.f. see _refine_special_details. In our data we can clearly see bonding effects in difference Fourier maps. Therefore g.o.f. is high showing that the data contains more information than used for the structure model.

PLAT041_ALERT_1_C Calc. and Reported SumFormula    Strings  Differ          ?
PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings  Differ          ?
PLAT077_ALERT_4_C Unitcell contains non-integer number of atoms ..          ?

Author Response: The structure contains partially occupied water molecule

PLAT142_ALERT_4_C su on b - Axis Small or Missing ................    0.00020 Ang.

Author Response: s.u. has been confirmed

PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) .....        <O3

Author Response: For the partially occupied water molecule hydrogens could not be

 determined

PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          1      
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.597          9

Author Response: This concerns the last shell for d between 0.88 and 0.84. This last shell did not have full completeness because this would add too many additional frames to the experiment

PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF ....          2

Author Response: This concerns the first shell which does not have full completeness because this would require adding too many additional frames to the experiment in order to avoid shading by double beam stop and unappropriate Lorentz area



Alert level G
FORMU01_ALERT_2_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and the formula from the _atom_site* data.
            Atom count from _chemical_formula_sum:C28 H42.38 N2 O4.19
            Atom count from the _atom_site data:  C28 H42 N2 O4.185
CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected.
CELLZ01_ALERT_1_G WARNING: H atoms missing from atom site list. Is this intentional?
           From the CIF: _cell_formula_units_Z    4
           From the CIF: _chemical_formula_sum  C28 H42.38 N2 O4.19
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C        112.00    112.00    0.00
           H        169.52    168.00    1.52
           N          8.00      8.00    0.00
           O         16.76     16.74    0.02
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ....          ?
PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ...................        100 Perc.
PLAT909_ALERT_3_G Percentage of Observed Data at Theta(Max) still          95 Perc.

   0 ALERT level A = Most likely a serious problem - resolve or explain
   1 ALERT level B = A potentially serious problem, consider carefully
   9 ALERT level C = Check. Ensure it is not caused by an omission or oversight
   6 ALERT level G = General information/check it is not something unexpected

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