Key indicators
- Single-crystal X-ray study
- T = 298 K
- Mean (W-O) = 0.008 Å
- H-atom completeness 1%
- R factor = 0.039
- wR factor = 0.098
- Data-to-parameter ratio = 17.6
checkCIF/PLATON results
No syntax errors found
Alert level A
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... O25
| Author Response: Explained in _publ_section_exptl_refinement
|
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... O26
| Author Response: Explained in _publ_section_exptl_refinement
|
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... O27
| Author Response: Explained in _publ_section_exptl_refinement
|
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... O28
| Author Response: Explained in _publ_section_exptl_refinement
|
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... O29
| Author Response: Explained in _publ_section_exptl_refinement
|
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... O30
| Author Response: Explained in _publ_section_exptl_refinement
|
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... O31
| Author Response: Explained in _publ_section_exptl_refinement
|
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... O32
| Author Response: Explained in _publ_section_exptl_refinement
|
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... O33
| Author Response: Explained in _publ_section_exptl_refinement
|
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... O34
| Author Response: Explained in _publ_section_exptl_refinement
|
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... O35
| Author Response: Explained in _publ_section_exptl_refinement
|
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... O36
| Author Response: Explained in _publ_section_exptl_refinement
|
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... O37
| Author Response: Explained in _publ_section_exptl_refinement
|
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... O38
| Author Response: Explained in _publ_section_exptl_refinement
|
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... O39
| Author Response: Explained in _publ_section_exptl_refinement
|
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... O40
| Author Response: Explained in _publ_section_exptl_refinement
|
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... O41
| Author Response: Explained in _publ_section_exptl_refinement
|
Alert level B
PLAT430_ALERT_2_B Short Inter D...A Contact O1 .. O1 = 2.60 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 .. O32 = 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 O3 .. O14 = 2.56 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 .. O33 = 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 O5 .. O15 = 2.60 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 .. O30 = 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 O7 .. O28 = 2.83 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 O8 .. O25 = 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 O9 .. O34 = 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 O10 .. O35 = 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 O10 .. O36 = 2.83 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 .. O41 = 2.77 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 .. O27 = 2.69 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 O21 .. O26 = 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 O24 .. O41 = 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 O26 .. O31 = 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 O27 .. O41 = 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 O27 .. O37 = 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 O30 .. O41 = 2.83 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 O32 .. O36 = 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 O33 .. O34 = 2.80 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 2
From the CIF: _chemical_formula_weight 2117.43
TEST: Calculate formula weight from _atom_site_*
atom mass num sum
H 1.01 0.00 0.00
Na 22.99 5.50 126.44
Pt 195.08 1.00 195.08
W 183.85 6.00 1103.10
O 16.00 41.00 655.96
Calculated formula weight 2080.58
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 ................ 2117.43
| 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.
|
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 0.50 Ratio
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ?
| Author Response: Because H atoms of H2O were not included.
|
PLAT430_ALERT_2_C Short Inter D...A Contact O19 .. O26 = 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 O24 .. O31 = 2.90 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. # 4
O
| Author Response: Because of groupping to related atoms.
|
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 7
O
| Author Response: Because of groupping to related atoms.
|
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 8
O
| Author Response: Because of groupping to related atoms.
|
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. # 10
O
| Author Response: Because of groupping to related atoms.
|
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 11
O
| Author Response: Because of groupping to related atoms.
|
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 15
O
| Author Response: Because of groupping to related atoms.
|
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 17
O
| Author Response: Because of groupping to related atoms.
|
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 20
Na
| Author Response: Because of groupping to related atoms.
|
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 21
Na
| Author Response: Because of groupping to related atoms.
|
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 22
Na
| Author Response: Because of groupping to related atoms.
|
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: H36.5 Na5.5 O41 Pt1 W6
Atom count from _chemical_formula_moiety:H36.5 Na5.5 O41 Pt1 W65
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:H36.5 Na5.5 O41 Pt1 W6
Atom count from the _atom_site data: Na5.5 O41 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 2
From the CIF: _chemical_formula_sum H36.50 Na5.50 O41 Pt W6
TEST: Compare cell contents of formula and atom_site data
atom Z*formula cif sites diff
H 73.00 0.00 73.00
Na 11.00 11.00 0.00
O 82.00 82.00 0.00
Pt 2.00 2.00 0.00
W 12.00 12.00 0.00
17 ALERT level A = In general: serious problem
21 ALERT level B = Potentially serious problem
20 ALERT level C = Check and explain
4 ALERT level G = General alerts; check
9 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
42 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
11 ALERT type 4 Improvement, methodology, query or suggestion