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Acta Cryst. (2008). E64, i8-i9 [ doi:10.1107/S1600536807068067 ]
Triammonium hexahydroxidooctadecaoxidohexamolybdogallate(III) heptahydrate
Online 9 January 2008
Key indicators
- Single-crystal X-ray study
- T = 173 K
- Mean
![[sigma]](http://journals.iucr.org/logos/entities/sigma_rmgif.gif)
(Mo-O) = 0.004 Å
- H-atom completeness 19%
- R factor = 0.040
- wR factor = 0.110
- Data-to-parameter ratio = 15.7
checkCIF/PLATON results
No syntax errors found
Alert level A
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... O1S
| Author Response: The Level A and B Alerts result from solvent water molecules.
Hydrogen atoms were not found on these solvent water molecules, and therefore,
are not included in the final structure. The close O-O distances are a result
of hydrogen bonds between these solvent water molecules. The hydrogen atoms
on the solvent water molecules were included in the total atomic formula, but
they are not included in the list of atoms. Therefore, there are also
discrepancies between this list of atoms and the cell contents. Please
see _refine_special_details for details.
|
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... O2S
| Author Response: The Level A and B Alerts result from solvent water molecules.
Hydrogen atoms were not found on these solvent water molecules, and therefore,
are not included in the final structure. The close O-O distances are a result
of hydrogen bonds between these solvent water molecules. The hydrogen atoms
on the solvent water molecules were included in the total atomic formula, but
they are not included in the list of atoms. Therefore, there are also
discrepancies between this list of atoms and the cell contents. Please
see _refine_special_details for details.
|
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... O3S
| Author Response: The Level A and B Alerts result from solvent water molecules.
Hydrogen atoms were not found on these solvent water molecules, and therefore,
are not included in the final structure. The close O-O distances are a result
of hydrogen bonds between these solvent water molecules. The hydrogen atoms
on the solvent water molecules were included in the total atomic formula, but
they are not included in the list of atoms. Therefore, there are also
discrepancies between this list of atoms and the cell contents. Please
see _refine_special_details for details.
|
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... O4S
| Author Response: The Level A and B Alerts result from solvent water molecules.
Hydrogen atoms were not found on these solvent water molecules, and therefore,
are not included in the final structure. The close O-O distances are a result
of hydrogen bonds between these solvent water molecules. The hydrogen atoms
on the solvent water molecules were included in the total atomic formula, but
they are not included in the list of atoms. Therefore, there are also
discrepancies between this list of atoms and the cell contents. Please
see _refine_special_details for details.
|
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... O5S
| Author Response: The Level A and B Alerts result from solvent water molecules.
Hydrogen atoms were not found on these solvent water molecules, and therefore,
are not included in the final structure. The close O-O distances are a result
of hydrogen bonds between these solvent water molecules. The hydrogen atoms
on the solvent water molecules were included in the total atomic formula, but
they are not included in the list of atoms. Therefore, there are also
discrepancies between this list of atoms and the cell contents. Please
see _refine_special_details for details.
|
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... O6S
| Author Response: The Level A and B Alerts result from solvent water molecules.
Hydrogen atoms were not found on these solvent water molecules, and therefore,
are not included in the final structure. The close O-O distances are a result
of hydrogen bonds between these solvent water molecules. The hydrogen atoms
on the solvent water molecules were included in the total atomic formula, but
they are not included in the list of atoms. Therefore, there are also
discrepancies between this list of atoms and the cell contents. Please
see _refine_special_details for details.
|
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... O7S
| Author Response: The Level A and B Alerts result from solvent water molecules.
Hydrogen atoms were not found on these solvent water molecules, and therefore,
are not included in the final structure. The close O-O distances are a result
of hydrogen bonds between these solvent water molecules. The hydrogen atoms
on the solvent water molecules were included in the total atomic formula, but
they are not included in the list of atoms. Therefore, there are also
discrepancies between this list of atoms and the cell contents. Please
see _refine_special_details for details.
|
Alert level B
CHEMS01_ALERT_1_B The sum formula contains elements in the wrong order.
H precedes Ga
Sequence must be C, H, then alphabetical.
PLAT430_ALERT_2_B Short Inter D...A Contact O1S .. O18 .. 2.79 Ang.
PLAT430_ALERT_2_B Short Inter D...A Contact O2S .. O6S .. 2.70 Ang.
PLAT430_ALERT_2_B Short Inter D...A Contact O2S .. O4 .. 2.72 Ang.
PLAT430_ALERT_2_B Short Inter D...A Contact O2S .. O12 .. 2.80 Ang.
PLAT430_ALERT_2_B Short Inter D...A Contact O2S .. O3S .. 2.83 Ang.
PLAT430_ALERT_2_B Short Inter D...A Contact O4S .. O6 .. 2.77 Ang.
PLAT430_ALERT_2_B Short Inter D...A Contact O5 .. N3S .. 2.77 Ang.
PLAT430_ALERT_2_B Short Inter D...A Contact O5S .. O8 .. 2.78 Ang.
PLAT430_ALERT_2_B Short Inter D...A Contact O5S .. N3S .. 2.80 Ang.
PLAT430_ALERT_2_B Short Inter D...A Contact O6S .. O7S .. 2.77 Ang.
PLAT430_ALERT_2_B Short Inter D...A Contact O6S .. O20 .. 2.78 Ang.
PLAT430_ALERT_2_B Short Inter D...A Contact O6S .. N1S .. 2.78 Ang.
PLAT430_ALERT_2_B Short Inter D...A Contact O16 .. N2S .. 2.78 Ang.
PLAT430_ALERT_2_B Short Inter D...A Contact O17 .. N1S .. 2.76 Ang.
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 1215.65
TEST: Calculate formula weight from _atom_site_*
atom mass num sum
N 14.01 3.00 42.02
H 1.01 6.00 6.05
O 16.00 31.00 495.97
Ga 69.72 1.00 69.72
Mo 95.94 6.00 575.64
Calculated formula weight 1189.40
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ?
PLAT043_ALERT_1_C Check Reported Molecular Weight ................ 1215.65
PLAT044_ALERT_1_C Calculated and Reported Dx Differ .............. ?
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ?
PLAT430_ALERT_2_C Short Inter D...A Contact O3S .. N2S .. 2.90 Ang.
PLAT430_ALERT_2_C Short Inter D...A Contact O7S .. N2S .. 2.90 Ang.
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 102
O13 -GA2 -O13 -MO4 64.00 8.00 3.566 1.555 1.555 1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 127
O14 -GA2 -O14 -MO4 130.00 9.00 3.566 1.555 1.555 1.555
PLAT731_ALERT_1_C Bond Calc 0.85(7), Rep 0.85(2) ...... 3.50 su-Ra
O1 -H1 1.555 1.555
PLAT731_ALERT_1_C Bond Calc 0.86(5), Rep 0.85(2) ...... 2.50 su-Ra
O3 -H3 1.555 1.555
PLAT735_ALERT_1_C D-H Calc 0.86(5), Rep 0.85(2) ...... 2.50 su-Ra
O3 -H3 1.555 1.555
PLAT735_ALERT_1_C D-H Calc 0.85(7), Rep 0.85(2) ...... 3.50 su-Ra
O1 -H1 1.555 1.555
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:H32 Ga1 Mo6 N3 O31
Atom count from the _atom_site data: H6 Ga1 Mo6 N3 O31
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 H32 Ga Mo6 N3 O31
TEST: Compare cell contents of formula and atom_site data
atom Z*formula cif sites diff
H 128.00 24.00 104.00
Ga 4.00 4.00 0.00
Mo 24.00 24.00 0.00
N 12.00 12.00 0.00
O 124.00 124.00 0.00
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 6
7 ALERT level A = In general: serious problem
15 ALERT level B = Potentially serious problem
13 ALERT level C = Check and explain
4 ALERT level G = General alerts; check
11 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
25 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
2 ALERT type 4 Improvement, methodology, query or suggestion
0 ALERT type 5 Informative message, check
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