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Acta Cryst. (2005). E61, i28-i31  [ doi:10.1107/S1600536805003557 ]

A lanthanum(III) complex with a lacunary polyoxotungstate: Na2(NH4)7[La(W5O18)2]·16H2O

F. A. Almeida Paz, M. S. S. Balula, A. M. V. Cavaleiro, J. Klinowski and H. I. S. Nogueira

Online 12 February 2005


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Alert level A 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 and to the N-atoms from the NH4+ cations could not be located from difference Fourier maps. Since the number of possible hydrogen bonds in which these moities could be involved is quite large, no attempt was made to place the H-atoms at calculated positions.
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 and to the N-atoms from the NH4+ cations could not be located from difference Fourier maps. Since the number of possible hydrogen bonds in which these moities could be involved is quite large, no attempt was made to place the H-atoms at calculated positions.
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 and to the N-atoms from the NH4+ cations could not be located from difference Fourier maps. Since the number of possible hydrogen bonds in which these moities could be involved is quite large, no attempt was made to place the H-atoms at calculated positions.
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 and to the N-atoms from the NH4+ cations could not be located from difference Fourier maps. Since the number of possible hydrogen bonds in which these moities could be involved is quite large, no attempt was made to place the H-atoms at calculated positions.
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......        O5W     
Author Response: H-atoms bound to the oxygen atoms of the crystallisation water molecules and to the N-atoms from the NH4+ cations could not be located from difference Fourier maps. Since the number of possible hydrogen bonds in which these moities could be involved is quite large, no attempt was made to place the H-atoms at calculated positions.
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......        O6W     
Author Response: H-atoms bound to the oxygen atoms of the crystallisation water molecules and to the N-atoms from the NH4+ cations could not be located from difference Fourier maps. Since the number of possible hydrogen bonds in which these moities could be involved is quite large, no attempt was made to place the H-atoms at calculated positions.
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......        O7W     
Author Response: H-atoms bound to the oxygen atoms of the crystallisation water molecules and to the N-atoms from the NH4+ cations could not be located from difference Fourier maps. Since the number of possible hydrogen bonds in which these moities could be involved is quite large, no attempt was made to place the H-atoms at calculated positions.
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......        O8W     
Author Response: H-atoms bound to the oxygen atoms of the crystallisation water molecules and to the N-atoms from the NH4+ cations could not be located from difference Fourier maps. Since the number of possible hydrogen bonds in which these moities could be involved is quite large, no attempt was made to place the H-atoms at calculated positions.

Alert level B PLAT430_ALERT_2_B Short Inter D...A Contact O2W .. O4 .. 2.72 Ang.
Author Response: H-atoms bound to the oxygen atoms of the crystallisation water molecules and to the N-atoms from the NH4+ cations could not be located from difference Fourier maps. Since the number of possible hydrogen bonds in which these moities could be involved is quite large, no attempt was made to place the H-atoms at calculated positions.
PLAT430_ALERT_2_B Short Inter D...A Contact  O3     ..  N4      ..       2.83 Ang.  
Author Response: H-atoms bound to the oxygen atoms of the crystallisation water molecules and to the N-atoms from the NH4+ cations could not be located from difference Fourier maps. Since the number of possible hydrogen bonds in which these moities could be involved is quite large, no attempt was made to place the H-atoms at calculated positions.
PLAT430_ALERT_2_B Short Inter D...A Contact  O3W    ..  N4      ..       2.76 Ang.  
Author Response: H-atoms bound to the oxygen atoms of the crystallisation water molecules and to the N-atoms from the NH4+ cations could not be located from difference Fourier maps. Since the number of possible hydrogen bonds in which these moities could be involved is quite large, no attempt was made to place the H-atoms at calculated positions.
PLAT430_ALERT_2_B Short Inter D...A Contact  O4W    ..  O6      ..       2.80 Ang.  
Author Response: H-atoms bound to the oxygen atoms of the crystallisation water molecules and to the N-atoms from the NH4+ cations could not be located from difference Fourier maps. Since the number of possible hydrogen bonds in which these moities could be involved is quite large, no attempt was made to place the H-atoms at calculated positions.
PLAT430_ALERT_2_B Short Inter D...A Contact  O6W    ..  O12     ..       2.80 Ang.  
Author Response: H-atoms bound to the oxygen atoms of the crystallisation water molecules and to the N-atoms from the NH4+ cations could not be located from difference Fourier maps. Since the number of possible hydrogen bonds in which these moities could be involved is quite large, no attempt was made to place the H-atoms at calculated positions.
PLAT430_ALERT_2_B Short Inter D...A Contact  O6W    ..  O8W     ..       2.80 Ang.  
Author Response: H-atoms bound to the oxygen atoms of the crystallisation water molecules and to the N-atoms from the NH4+ cations could not be located from difference Fourier maps. Since the number of possible hydrogen bonds in which these moities could be involved is quite large, no attempt was made to place the H-atoms at calculated positions.
PLAT430_ALERT_2_B Short Inter D...A Contact  O7     ..  N2      ..       2.81 Ang.  
Author Response: H-atoms bound to the oxygen atoms of the crystallisation water molecules and to the N-atoms from the NH4+ cations could not be located from difference Fourier maps. Since the number of possible hydrogen bonds in which these moities could be involved is quite large, no attempt was made to place the H-atoms at calculated positions.
PLAT430_ALERT_2_B Short Inter D...A Contact  O7W    ..  O9      ..       2.81 Ang.  
Author Response: H-atoms bound to the oxygen atoms of the crystallisation water molecules and to the N-atoms from the NH4+ cations could not be located from difference Fourier maps. Since the number of possible hydrogen bonds in which these moities could be involved is quite large, no attempt was made to place the H-atoms at calculated positions.
PLAT430_ALERT_2_B Short Inter D...A Contact  O7W    ..  N2      ..       2.81 Ang.  
Author Response: H-atoms bound to the oxygen atoms of the crystallisation water molecules and to the N-atoms from the NH4+ cations could not be located from difference Fourier maps. Since the number of possible hydrogen bonds in which these moities could be involved is quite large, no attempt was made to place the H-atoms at calculated positions.
PLAT430_ALERT_2_B Short Inter D...A Contact  O8W    ..  O15     ..       2.78 Ang.  
Author Response: H-atoms bound to the oxygen atoms of the crystallisation water molecules and to the N-atoms from the NH4+ cations could not be located from difference Fourier maps. Since the number of possible hydrogen bonds in which these moities could be involved is quite large, no attempt was made to place the H-atoms at calculated positions.
PLAT430_ALERT_2_B Short Inter D...A Contact  O10    ..  N4      ..       2.84 Ang.  
Author Response: H-atoms bound to the oxygen atoms of the crystallisation water molecules and to the N-atoms from the NH4+ cations could not be located from difference Fourier maps. Since the number of possible hydrogen bonds in which these moities could be involved is quite large, no attempt was made to place the H-atoms at calculated positions.
PLAT430_ALERT_2_B Short Inter D...A Contact  O16    ..  N2      ..       2.83 Ang.  
Author Response: H-atoms bound to the oxygen atoms of the crystallisation water molecules and to the N-atoms from the NH4+ cations could not be located from difference Fourier maps. Since the number of possible hydrogen bonds in which these moities could be involved is quite large, no attempt was made to place the H-atoms at calculated positions.
PLAT430_ALERT_2_B Short Inter D...A Contact  N2     ..  N2      ..       2.88 Ang.  
Author Response: H-atoms bound to the oxygen atoms of the crystallisation water molecules and to the N-atoms from the NH4+ cations could not be located from difference Fourier maps. Since the number of possible hydrogen bonds in which these moities could be involved is quite large, no attempt was made to place the H-atoms at calculated positions.

Alert level C CHEMW03_ALERT_2_C The ratio of given/expected molecular weight as calculated from the _atom_site* data lies outside the range 0.99 <> 1.01 From the CIF: _cell_formula_units_Z 4 From the CIF: _chemical_formula_weight 3013.94 TEST: Calculate formula weight from _atom_site_* atom mass num sum H 1.01 0.00 0.00 N 14.01 7.00 98.05 O 16.00 52.00 831.95 La 138.91 1.00 138.91 W 183.85 10.00 1838.50 Na 22.99 2.00 45.98 Calculated formula weight 2953.38
Author Response: Please see our response in the alert _vrf_CELLZ01_I.
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
Author Response: Please see our response in the alert _vrf_CELLZ01_I.
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
Author Response: Please see our response in the alert _vrf_CELLZ01_I.
PLAT043_ALERT_1_C Check Reported Molecular Weight ................    3013.94       
Author Response: Please see our response in the alert _vrf_CELLZ01_I.
PLAT044_ALERT_1_C Calculated and Reported Dx Differ ..............          ?
Author Response: Please see our response in the alert _vrf_CELLZ01_I.
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
Author Response: Please see our response in the alert _vrf_CELLZ01_I.
PLAT213_ALERT_2_C Atom O4      has ADP max/min Ratio .............       3.30 oblate
PLAT214_ALERT_2_C Atom N1      (Anion/Solvent) ADP max/min Ratio         4.40 prolat
PLAT430_ALERT_2_C Short Inter D...A Contact  O1W    ..  O14     ..       2.86 Ang.  
Author Response: H-atoms bound to the oxygen atoms of the crystallisation water molecules and to the N-atoms from the NH4+ cations could not be located from difference Fourier maps. Since the number of possible hydrogen bonds in which these moities could be involved is quite large, no attempt was made to place the H-atoms at calculated positions.
PLAT430_ALERT_2_C Short Inter D...A Contact  O1W    ..  O8      ..       2.89 Ang.  
Author Response: H-atoms bound to the oxygen atoms of the crystallisation water molecules and to the N-atoms from the NH4+ cations could not be located from difference Fourier maps. Since the number of possible hydrogen bonds in which these moities could be involved is quite large, no attempt was made to place the H-atoms at calculated positions.
PLAT430_ALERT_2_C Short Inter D...A Contact  O2     ..  N3      ..       2.88 Ang.  
Author Response: H-atoms bound to the oxygen atoms of the crystallisation water molecules and to the N-atoms from the NH4+ cations could not be located from difference Fourier maps. Since the number of possible hydrogen bonds in which these moities could be involved is quite large, no attempt was made to place the H-atoms at calculated positions.
PLAT430_ALERT_2_C Short Inter D...A Contact  O2     ..  O3W     ..       2.89 Ang.  
Author Response: H-atoms bound to the oxygen atoms of the crystallisation water molecules and to the N-atoms from the NH4+ cations could not be located from difference Fourier maps. Since the number of possible hydrogen bonds in which these moities could be involved is quite large, no attempt was made to place the H-atoms at calculated positions.
PLAT430_ALERT_2_C Short Inter D...A Contact  O5W    ..  O11     ..       2.87 Ang.  
Author Response: H-atoms bound to the oxygen atoms of the crystallisation water molecules and to the N-atoms from the NH4+ cations could not be located from difference Fourier maps. Since the number of possible hydrogen bonds in which these moities could be involved is quite large, no attempt was made to place the H-atoms at calculated positions.
PLAT430_ALERT_2_C Short Inter D...A Contact  O6W    ..  O10     ..       2.85 Ang.  
Author Response: H-atoms bound to the oxygen atoms of the crystallisation water molecules and to the N-atoms from the NH4+ cations could not be located from difference Fourier maps. Since the number of possible hydrogen bonds in which these moities could be involved is quite large, no attempt was made to place the H-atoms at calculated positions.
PLAT430_ALERT_2_C Short Inter D...A Contact  O7W    ..  O17     ..       2.86 Ang.  
Author Response: H-atoms bound to the oxygen atoms of the crystallisation water molecules and to the N-atoms from the NH4+ cations could not be located from difference Fourier maps. Since the number of possible hydrogen bonds in which these moities could be involved is quite large, no attempt was made to place the H-atoms at calculated positions.
PLAT430_ALERT_2_C Short Inter D...A Contact  O8W    ..  O14     ..       2.86 Ang.  
Author Response: H-atoms bound to the oxygen atoms of the crystallisation water molecules and to the N-atoms from the NH4+ cations could not be located from difference Fourier maps. Since the number of possible hydrogen bonds in which these moities could be involved is quite large, no attempt was made to place the H-atoms at calculated positions.
PLAT430_ALERT_2_C Short Inter D...A Contact  O18    ..  N1      ..       2.90 Ang.  
Author Response: H-atoms bound to the oxygen atoms of the crystallisation water molecules and to the N-atoms from the NH4+ cations could not be located from difference Fourier maps. Since the number of possible hydrogen bonds in which these moities could be involved is quite large, no attempt was made to place the H-atoms at calculated positions.

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:H60 La1 N7 Na2 O52 W10 Atom count from the _atom_site data: La1 N7 Na2 O52 W10
Author Response: Please see our response in the alert _vrf_CELLZ01_I.
ABSTM02_ALERT_3_G  The ratio of expected to reported Tmax/Tmin(RR) is > 2.00
            Tmin and Tmax reported:      0.045     0.333
            Tmin and Tmax expected:      0.007     0.245
            RR =      4.789
            Please check that your absorption correction is appropriate.
CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected.
Author Response: As explained in the Experimental Section, hydrogen atoms associated with the crystallisation water molecules and the NH4+ cations could not be directly located from difference Fourier maps, and no attempt was also made to place these in calculated positions. However, these have been included in the empirical formula of the compound.
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  H60 La N7 Na2 O52 W10
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           H        240.00      0.00  240.00
           La         4.00      4.00    0.00
           N         28.00     28.00    0.00
           Na         8.00      8.00    0.00
           O        208.00    208.00    0.00
           W         40.00     40.00    0.00
Author Response: As explained in the Experimental Section, hydrogen atoms associated with the crystallisation water molecules and the NH4+ cations could not be directly located from difference Fourier maps, and no attempt was also made to place these in calculated positions. However, these have been included in the empirical formula of the compound.

8 ALERT level A = In general: serious problem 13 ALERT level B = Potentially serious problem 17 ALERT level C = Check and explain 4 ALERT level G = General alerts; check 7 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 34 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion

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