[HTML version][PDF version][Article Abstract][CIF][3d view][Structure Factors][Issue contents]  [Buy article online]

[Contents scheme]

Acta Cryst. (2006). E62, m2895-m2897  [ doi:10.1107/S1600536806040517 ]

Bis(tetraphenylphosphonium) octa-[mu]3-chloro-hexakis(trifluoromethanesulfonato)-octahedro-hexamolybdate dichloromethane/diethyl ether solvate

M. Peay, J. Updegraff III and T. G. Gray

Online 13 October 2006

Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level A
PLAT601_ALERT_2_A Structure Contains Solvent Accessible VOIDS of .     227.00 A   3
Author Response: In an attempt to achieve a higher quality structure solution, SQUEEZE in PLATON was used to remove the highly disordered solvent molecules. This resulted in the void described above. 

Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR') is < 0.90
            Tmin and Tmax reported:      0.530     0.750
            Tmin(prime) and Tmax expected:      0.687     0.754
            RR(prime) =      0.776
            Please check that your absorption correction is appropriate.
CHEMW01_ALERT_1_C  The ratio of given/expected molecular weight as calculated
            from the _chemical_formula_sum lies outside
            the range 0.99 <> 1.01
            Calculated formula weight =  2520.5911
            Formula weight given      =  2432.3999
CHEMW01_ALERT_1_C  The difference between the given and expected weight for
            compound is greater 1 mass unit. Check that all hydrogen
            atoms have been taken into account.
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large .............       0.76      
PLAT220_ALERT_2_C Large Non-Solvent    F     Ueq(max)/Ueq(min) ...       2.57 Ratio
PLAT220_ALERT_2_C Large Non-Solvent    O     Ueq(max)/Ueq(min) ...       2.68 Ratio
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.65 Ratio
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Mo1    -   Cl1     ..       5.04 su   
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Mo1    -   Cl4     ..       5.68 su   
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Mo2    -   Cl3_a   ..       5.24 su   
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         S2     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C27     
PLAT431_ALERT_2_C Short Inter HL..A Contact  Cl3    ..  F2      ..       3.02 Ang. 


Alert level G
FORMU01_ALERT_1_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and _chemical_formula_moiety. This is
            usually due to the moiety formula being in the wrong format.
            Atom count from _chemical_formula_sum:   C59 H52 Cl8 F18 Mo6 O19 P2
            Atom count from _chemical_formula_moiety:C59 H52 Cl10 F18 Mo6 O19 P2
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:C59 H52 Cl8 F18 Mo6 O19 P2 S6
            Atom count from the _atom_site data:  C54 H40 Cl8 F18 Mo6 O18 P2 S6
CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected.
CELLZ01_ALERT_1_G ALERT: Large difference may be due to a
            symmetry error - see SYMMG tests
           From the CIF: _cell_formula_units_Z    1
           From the CIF: _chemical_formula_sum  C59 H52 Cl8 F18 Mo6 O19 P2 S6
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C         59.00     54.00    5.00
           H         52.00     40.00   12.00
           Cl         8.00      8.00    0.00
           F         18.00     18.00    0.00
           Mo         6.00      6.00    0.00
           O         19.00     18.00    1.00
           P          2.00      2.00    0.00
           S          6.00      6.00    0.00


   1 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
  15 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
  11 ALERT type 2 Indicator that the structure model may be wrong or deficient
   2 ALERT type 3 Indicator that the structure quality may be low
   0 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

Copyright © International Union of Crystallography
IUCr Webmaster