Key indicators
- Single-crystal X-ray study
- T = 298 K
- Mean (W-O) = 0.007 Å
- H-atom completeness 1%
- Disorder in solvent or counterion
- R factor = 0.035
- wR factor = 0.096
- Data-to-parameter ratio = 17.8
checkCIF/PLATON results
No syntax errors found
Alert level A
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... O13
| Author Response: Explained in _publ_section_exptl_refinement
|
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... O14
| Author Response: Explained in _publ_section_exptl_refinement
|
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... O15
| Author Response: Explained in _publ_section_exptl_refinement
|
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... O16
| Author Response: Explained in _publ_section_exptl_refinement
|
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... O17
| Author Response: Explained in _publ_section_exptl_refinement
|
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... O18
| Author Response: Explained in _publ_section_exptl_refinement
|
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... O19
| Author Response: Explained in _publ_section_exptl_refinement
|
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... O20
| Author Response: Explained in _publ_section_exptl_refinement
|
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... O21
| Author Response: Explained in _publ_section_exptl_refinement
|
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... O22
| Author Response: Explained in _publ_section_exptl_refinement
|
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... O23
| Author Response: Explained in _publ_section_exptl_refinement
|
Alert level B
PLAT430_ALERT_2_B Short Inter D...A Contact O1 .. O16 .. 2.84 Ang.
| Author Response: Those are normal values in the polyoxometalates
or it means strong hydrogen-bonding interaction.
|
PLAT430_ALERT_2_B Short Inter D...A Contact O2 .. O14 .. 2.67 Ang.
| Author Response: Those are normal values in the polyoxometalates
or it means strong hydrogen-bonding interaction.
|
PLAT430_ALERT_2_B Short Inter D...A Contact O3 .. O23 .. 2.66 Ang.
| Author Response: Those are normal values in the polyoxometalates
or it means strong hydrogen-bonding interaction.
|
PLAT430_ALERT_2_B Short Inter D...A Contact O4 .. O19 .. 2.67 Ang.
| Author Response: Those are normal values in the polyoxometalates
or it means strong hydrogen-bonding interaction.
|
PLAT430_ALERT_2_B Short Inter D...A Contact O5 .. O13 .. 2.81 Ang.
| Author Response: Those are normal values in the polyoxometalates
or it means strong hydrogen-bonding interaction.
|
PLAT430_ALERT_2_B Short Inter D...A Contact O6 .. O20 .. 2.76 Ang.
| Author Response: Those are normal values in the polyoxometalates
or it means strong hydrogen-bonding interaction.
|
PLAT430_ALERT_2_B Short Inter D...A Contact O7 .. O19 .. 2.80 Ang.
| Author Response: Those are normal values in the polyoxometalates
or it means strong hydrogen-bonding interaction.
|
PLAT430_ALERT_2_B Short Inter D...A Contact O7 .. O16 .. 2.82 Ang.
| Author Response: Those are normal values in the polyoxometalates
or it means strong hydrogen-bonding interaction.
|
PLAT430_ALERT_2_B Short Inter D...A Contact O11 .. O21 .. 2.80 Ang.
| Author Response: Those are normal values in the polyoxometalates
or it means strong hydrogen-bonding interaction.
|
PLAT430_ALERT_2_B Short Inter D...A Contact O13 .. O20 .. 2.79 Ang.
| Author Response: Those are normal values in the polyoxometalates
or it means strong hydrogen-bonding interaction.
|
PLAT430_ALERT_2_B Short Inter D...A Contact O14 .. O23 .. 2.73 Ang.
| Author Response: Those are normal values in the polyoxometalates
or it means strong hydrogen-bonding interaction.
|
PLAT430_ALERT_2_B Short Inter D...A Contact O15 .. O17 .. 2.79 Ang.
| Author Response: Those are normal values in the polyoxometalates
or it means strong hydrogen-bonding interaction.
|
PLAT430_ALERT_2_B Short Inter D...A Contact O17 .. O18 .. 2.82 Ang.
| Author Response: Those are normal values in the polyoxometalates
or it means strong hydrogen-bonding interaction.
|
PLAT430_ALERT_2_B Short Inter D...A Contact O18 .. O18 .. 2.79 Ang.
| Author Response: Those are normal values in the polyoxometalates
or it means strong hydrogen-bonding interaction.
|
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 1
From the CIF: _chemical_formula_weight 2218.50
TEST: Calculate formula weight from _atom_site_*
atom mass num sum
W 183.85 6.00 1103.10
O 16.00 46.00 735.95
H 1.01 0.00 0.00
Pt 195.08 1.00 195.08
Na 22.99 6.00 137.94
Calculated formula weight 2172.07
| Author Response: Because H atoms of H2O were not included.
|
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ?
| Author Response: Because H atoms of H2O were not included.
|
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ?
| Author Response: Because H atoms of H2O were not included.:
|
PLAT043_ALERT_1_C Check Reported Molecular Weight ................ 2218.50
| Author Response: Because H atoms of H2O were not included.
|
PLAT044_ALERT_1_C Calculated and Reported Dx Differ .............. ?
| Author Response: Because H atoms of H2O were not included.
|
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ?
| Author Response: Because H atoms of H2O were not included.
|
PLAT302_ALERT_4_C Anion/Solvent Disorder ......................... 3.00 Perc.
PLAT430_ALERT_2_C Short Inter D...A Contact O5 .. O18 .. 2.89 Ang.
| Author Response: Those are normal values in the polyoxometalates
or it means strong hydrogen-bonding interaction.
|
PLAT430_ALERT_2_C Short Inter D...A Contact O10 .. O22 .. 2.85 Ang.
| Author Response: Those are normal values in the polyoxometalates
or it means strong hydrogen-bonding interaction.
|
PLAT430_ALERT_2_C Short Inter D...A Contact O12 .. O18 .. 2.88 Ang.
| Author Response: Those are normal values in the polyoxometalates
or it means strong hydrogen-bonding interaction.
|
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 9
O
| Author Response: Because of groupping to related atoms.
|
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 12
O
| Author Response: Because of groupping to related atoms.
|
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:H46 Na6 O46 Pt1 W6
Atom count from the _atom_site data: Na6 O46 Pt1 W6
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 1
From the CIF: _chemical_formula_sum H46 Na6 O46 Pt W6
TEST: Compare cell contents of formula and atom_site data
atom Z*formula cif sites diff
H 46.00 0.00 46.00
Na 6.00 6.00 0.00
O 46.00 46.00 0.00
Pt 1.00 1.00 0.00
W 6.00 6.00 0.00
11 ALERT level A = In general: serious problem
14 ALERT level B = Potentially serious problem
12 ALERT level C = Check and explain
3 ALERT level G = General alerts; check
7 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
30 ALERT type 2 Indicator that the structure model may be wrong or deficient
0 ALERT type 3 Indicator that the structure quality may be low
3 ALERT type 4 Improvement, methodology, query or suggestion