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Acta Cryst. (2004). E60, m1-m5  [ doi:10.1107/S1600536803024310 ]

A novel supramolecular organic-inorganic adduct containing [alpha]-Keggin-type [PW12O40]3- anions and benzo-15-crown-5 molecules

F. A. Almeida Paz, F. L. Sousa, P. C. R. Soares-Santos, A. M. V. Cavaleiro, H. I. S. Nogueira, J. Klinowski and T. Trindade

Online 6 December 2003

Key indicators

checkCIF/PLATON results

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Alert level A
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.96       
PLAT201_ALERT_2_A Isotropic non-H Atoms in Main Residue(s) ..... =         19
Author Response: When treated anisotropically, several C-atoms showed large tensors in more than one direction suggesting that they are affected by thermal disorder. Consequently, these atoms have been modelled with independent isotropic displacement parameters. 
PLAT241_ALERT_2_A Check High   U(eq) as Compared to Neighbors ....        C52
Author Response: This is a direct consequence of the thermal disorder registered for some atoms belonging to the several organic molecules present in the crystal structure. 
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......        O1W
Author Response: H-atoms bound to the oxygen atoms of the crystallisation water molecules could not be located from difference Fourier maps. Since the number of possible hydrogen bonds in which these molecules could be involved is quite large, no attempt was made to place the H-atoms at calculated positions. See also Experimental Section. 
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......        O2W
Author Response: H-atoms bound to the oxygen atoms of the crystallisation water molecules could not be located from difference Fourier maps. Since the number of possible hydrogen bonds in which these molecules could be involved is quite large, no attempt was made to place the H-atoms at calculated positions. See also Experimental Section. 
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......        O3W
Author Response: H-atoms bound to the oxygen atoms of the crystallisation water molecules could not be located from difference Fourier maps. Since the number of possible hydrogen bonds in which these molecules could be involved is quite large, no attempt was made to place the H-atoms at calculated positions. See also Experimental Section. 
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......        O4W
Author Response: H-atoms bound to the oxygen atoms of the crystallisation water molecules could not be located from difference Fourier maps. Since the number of possible hydrogen bonds in which these molecules could be involved is quite large, no attempt was made to place the H-atoms at calculated positions. See also Experimental Section. 

Alert level B
PLAT242_ALERT_2_B Check Low    U(eq) as Compared to Neighbors ....        O59     
PLAT430_ALERT_2_B Short Inter D...A Contact  O2W    ..  O69      =       2.78 Ang.
Author Response: H-atoms from the crystallisation water molecules are missing (see Experimental Section). Thus, hydrogen bonds occur between the involved O-atoms referred to in the Alerts. 
PLAT430_ALERT_2_B Short Inter D...A Contact  O2W    ..  O65      =       2.79 Ang.
Author Response: H-atoms from the crystallisation water molecules are missing (see Experimental Section). Thus, hydrogen bonds occur between the involved O-atoms referred to in the Alerts. 
PLAT430_ALERT_2_B Short Inter D...A Contact  O2W    ..  O64      =       2.80 Ang.
Author Response: H-atoms from the crystallisation water molecules are missing (see Experimental Section). Thus, hydrogen bonds occur between the involved O-atoms referred to in the Alerts. 

Alert level C
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT202_ALERT_3_C Isotropic non-H Atoms in Anion/Solvent ....... =          3       
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.32 Ratio 
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.19 Ratio 
PLAT230_ALERT_2_C Hirshfeld Test Diff for    O47    -   C20      =       5.14 su    
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....        C13
Author Response: This is a direct consequence of the thermal disorder registered for some atoms belonging to the several organic molecules present in the crystal structure. 
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....        O55
Author Response: This is a direct consequence of the thermal disorder registered for some atoms belonging to the several organic molecules present in the crystal structure. 
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....        C39
Author Response: This is a direct consequence of the thermal disorder registered for some atoms belonging to the several organic molecules present in the crystal structure. 
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....        O67
Author Response: This is a direct consequence of the thermal disorder registered for some atoms belonging to the several organic molecules present in the crystal structure. 
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....        C78
Author Response: This is a direct consequence of the thermal disorder registered for some atoms belonging to the several organic molecules present in the crystal structure. 
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        C40     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        O68     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        C77     
PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...         18       
PLAT410_ALERT_2_C Short Intra H...H Contact  H2     ..  H14A     =       1.98 Ang.  
PLAT430_ALERT_2_C Short Inter D...A Contact  O1W    ..  O44      =       2.88 Ang.
Author Response: H-atoms from the crystallisation water molecules are missing (see Experimental Section). Thus, hydrogen bonds occur between the involved O-atoms referred to in the Alerts. 
PLAT430_ALERT_2_C Short Inter D...A Contact  O1W    ..  O49      =       2.88 Ang.
Author Response: H-atoms from the crystallisation water molecules are missing (see Experimental Section). Thus, hydrogen bonds occur between the involved O-atoms referred to in the Alerts. 
PLAT430_ALERT_2_C Short Inter D...A Contact  O2W    ..  O67      =       2.88 Ang.
Author Response: H-atoms from the crystallisation water molecules are missing (see Experimental Section). Thus, hydrogen bonds occur between the involved O-atoms referred to in the Alerts. 
PLAT430_ALERT_2_C Short Inter D...A Contact  O3W    ..  O51      =       2.87 Ang.
Author Response: H-atoms from the crystallisation water molecules are missing (see Experimental Section). Thus, hydrogen bonds occur between the involved O-atoms referred to in the Alerts. 
PLAT430_ALERT_2_C Short Inter D...A Contact  O3W    ..  O58      =       2.88 Ang.
Author Response: H-atoms from the crystallisation water molecules are missing (see Experimental Section). Thus, hydrogen bonds occur between the involved O-atoms referred to in the Alerts. 
PLAT430_ALERT_2_C Short Inter D...A Contact  O3W    ..  O59      =       2.89 Ang.
Author Response: H-atoms from the crystallisation water molecules are missing (see Experimental Section). Thus, hydrogen bonds occur between the involved O-atoms referred to in the Alerts. 

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:C85 H135 O75 P1 W12
            Atom count from the _atom_site data:  C85 H124 O75 P1 W12
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  C85 H135 O75 P W12
           TEST: Compare cell contents of formula and atom_site data
 
           atom    Z*formula  cif sites diff
           C        340.00    340.00    0.00
           H        540.00    496.00   44.00
           O        300.00    300.00    0.00
           P          4.00      4.00    0.00
           W         48.00     48.00    0.00


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

   5 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  29 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

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