View EntryDate of entry : 19/08/2016

The modulated crystal structure of In Mo4 O6
Peter Schultz, ; Oliver Oeckler, Acta Crystallographica, Section B 72 642 - 649 (2016)

[ B-IncStrDB ID: 11852EKO6PR ]
 
Submitted by : Luis Elcoro [UPV/EHU]CIF File

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I

Chemical Properties

Common Name: indium molybdate   [Help]
Structural Formula Sum: In1 Mo4 O6   [Help]
Structural Formula: In1 Mo4 O6   [Help]
Weight: 594.55 Daltons  [Help]

  •  Additional Chemical Information   

Crystallographic Properties

a: 9.6664(9) Å  [Help]
b: 9.6664(9) Å  [Help]
c: 2.8645(3) Å  [Help]
α: 90 °  [Help]
β: 90 °  [Help]
γ: 90 °  [Help]
Volume: 267.66(6) Å3  [Help]
Crystal System: tetragonal   [Help]
Space Group Name (H-M): P 4/m b m   [Help]

Symmetry operations of the space group [Help]   

Space Group Name: P4/mbm(00γ)00ss   [Help]
Number of Formula Units: 2   [Help]
  •  Additional Crystal Information   

Experimental Data

Absorption_coeff_μ: 13.32 &mm;  [Help]
Description of the crystal: black needle   [Help]
Absorption-correction type: numerical   [Help]
Minimum transmission factor: 0.287   [Help]
Maximum transmission factor: 0.532   [Help]
Intensity Measure Temperature: 293 K  [Help]
Radiation Type: Mo Kα   [Help]
Radiation Wavelength: 0.71069 Å  [Help]
Radiation source: X-ray tube   [Help]
Intensities measure method: oscillation   [Help]
Total measured intensities #: 14543   [Help]

  •  Additional Experimental Information   

Refinement Properties

Total # of reflections: 800   [Help]
# of observed reflections: 686   [Help]
Residual factor for the observed reflns.: 0.0389   [Help]
Refinement Special Details:
The following entries contain R values for all reflection, the table
in this comment specifies them for individual classes of reflections.

--------------------------------------------------------------------------
|R factors : [800=686+114/30], Damping factor: 1.0000 |
|GOF(obs)= 3.85 GOF(all)= 3.66 |
|R(obs)= 3.89 wR(obs)= 7.39 R(all)= 4.56 wR(all)= 7.60 |
|R factors for main reflections : [312=312+0] |
|R(obs)= 2.52 wR(obs)= 5.44 R(all)= 2.52 wR(all)= 5.44 |
|R factors for satellites of order 1 : [488=374+114] |
|R(obs)= 9.43 wR(obs)= 10.48 R(all)= 12.35 wR(all)= 10.95 |
|Last wR(all): 7.60 7.60 |
|Maximum change/s.u. : 0.0005 for x[Mo2] |
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  [Help]

  •  Additional Refinement Information   

Diffraction Data

Intensity Measure Temperature: 293 K  [Help]
Radiation source: X-ray tube   [Help]
Nature of the radiation: X-ray   [Help]
Radiation Wavelength: 0.71069 Å  [Help]
_diffrn_radiation_monochromator: graphite   [Help]
_diffrn_measurement_device_type: Stoe IPDS-II   [Help]
Class of the radiation detector: imaging plate   [Help]

  •  Additional Diffraction Data Information   


  •  Reference Structure Information   

  •  Modulation Parameters (Tables)   

  •  Modulation Parameters (Atom Sites Summary)