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Acta Cryst. (2006). E62, m3333-m3335  [ doi:10.1107/S1600536806047143 ]

An Eu-based metal-organic framework: poly[[tris([mu]4-benzene-1,4-dicarboxylato)bis([mu]2-N,N-diethylformamide)dieuropium(III)] 0.7-hydrate]

H. F. Clausen, J. Overgaard, R. D. Poulsen, W. Morgenroth and B. B. Iversen

Online 15 November 2006

Key indicators

checkCIF/PLATON results

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Alert level A
PLAT220_ALERT_2_A Large Non-Solvent    C     Ueq(max)/Ueq(min) ...      10.00 Ratio
Author Response: The DEF molecule is only loosely attached to the framework and is placed in large voids, which makes it prone to significant thermal motion and disorder. 
PLAT222_ALERT_3_A Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       9.39 Ratio
Author Response: The DEF molecule is only loosely attached to the framework and is placed in large voids, which makes it prone to significant thermal motion and disorder. 

Alert level B
PLAT432_ALERT_2_B Short Inter X...Y Contact  C19B   ..  O99     ..       2.73 Ang.
Author Response: There is a hydrogen bond between C19B-H19D and O99, with a hydrogen bond length of 2.01 \%A. Note =99 is part of a disordered water molecule. 

Alert level C
RINTA01_ALERT_3_C  The value of Rint is greater than 0.10
            Rint given   0.126
Author Response: The data set consists of 22166 unique reflections measured in average 18.9 times. This huge redundancy leads to a high internal R-value. 
PLAT020_ALERT_3_C The value of Rint is greater than 0.10 .........       0.13
Author Response: The data set consists of 22166 unique reflections measured in average 18.9 times. This huge redundancy leads to a high internal R-value. 
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.98
Author Response: The experimental setup was geometrically limited at the synchrotron source, hence it did not give full coverage. 
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
Author Response: The reported SumFormula is correct, as the void is occupied by a disordered water molecule and not a oxygen molecule. However the disordered hydrogen atoms could not be found. 
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
Author Response: The moiety formula reported is correct, as the void is occupied by a disordered water molecule and not a oxygen molecule. 
PLAT213_ALERT_2_C Atom O9      has ADP max/min Ratio .............       3.40 prola
Author Response: This might be due to unresolved disorder. 
PLAT213_ALERT_2_C Atom C19B    has ADP max/min Ratio .............       3.70 prola
Author Response: This might be due to unresolved disorder. 
PLAT220_ALERT_2_C Large Non-Solvent    O     Ueq(max)/Ueq(min) ...       3.50 Ratio
Author Response: The DEF molecule is only loosely attached to the framework and is placed in large voids, which makes it prone to significant thermal motion and disorder. 
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C15
Author Response: Disordered solvent molecule. 
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for       C16B
Author Response: Disordered solvent molecule. 
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for       C17B
Author Response: Disordered solvent molecule. 
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for       C16A
Author Response: Disordered solvent molecule. 
PLAT301_ALERT_3_C Main Residue  Disorder .........................      13.00 Perc.
Author Response: Disordered solvent molecules. 
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      35.00 Perc.
Author Response: Disordered solvent molecules. 

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:C17 H17.7 Eu1 N1 O7.35
            Atom count from the _atom_site data:  C17 H17 Eu1 N1 O7.35
  ABSMU_01  Radiation type not identified. Calculation of
            _exptl_absorpt_correction_mu not performed.
Author Response: The hydrogen atoms of the water molecule could not be found, hence the _chemical_formula_sum differ from the formula from the _atom_site* data. 
CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected.
Author Response: The hydrogen atoms of the water molecule could not be found, hence there is a difference between formula and atom_site contents detected. Therefore it is intentional that these atoms are missing in the atom site list. 
CELLZ01_ALERT_1_G WARNING: H atoms missing from atom site list. Is this intentional?
           From the CIF: _cell_formula_units_Z    8
           From the CIF: _chemical_formula_sum  C17 H17.7 Eu N O7.35
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C        136.00    136.00    0.00
           H        141.60    136.00    5.60
           Eu         8.00      8.00    0.00
           N          8.00      8.00    0.00
           O         58.80     58.80    0.00
Author Response: The hydrogen atoms of the water molecule could not be found, hence there is a difference between formula and atom_site contents detected. Therefore it is intentional that these atoms are missing in the atom site list. 

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

   4 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
   5 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

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