View EntryDate of entry : 08/03/2018


Phase transitions in ferroelectric 4-aminopyridinium
tetrachloroantimonate(III) - revisited

-, ()

[ B-IncStrDB ID: 13372Ei2XS4 ]
 
Submitted by : System [B-IncStrDB]CIF File

I

Chemical Properties

Structural Formula Sum: C5 H7 Cl4 N2 Sb1   [Help]
Weight: 358.7 Daltons  [Help]

Crystallographic Properties

a: 13.4747(4) Å  [Help]
b: 12.9393(4) Å  [Help]
c: 7.7611(2) Å  [Help]
α: 90 °  [Help]
β: 123.733(2) °  [Help]
γ: 90 °  [Help]
Volume: 1125.34(6) Å3  [Help]
Crystal System: monoclinic   [Help]
Space Group Name (H-M): C 1 2/c 1   [Help]

Symmetry operations of the space group [Help]   

Number of Formula Units: 4   [Help]
  •  Additional Crystal Information   

Experimental Data

Absorption_coeff_μ: 3.353 &mm;  [Help]
Description of the crystal: prism   [Help]
Absorption-correction type: multi-scan   [Help]
Minimum transmission factor: 0.85221   [Help]
Maximum transmission factor: 1   [Help]
Intensity Measure Temperature: 320.03(16) K  [Help]
Radiation Type: Mo Kα   [Help]
Radiation Wavelength: 0.71073 Å  [Help]
Radiation source: fine-focus sealed X-ray tube   [Help]
Area detector resolution: 10.6249   [Help]
Total measured intensities #: 7260   [Help]

  •  Additional Experimental Information   

Refinement Properties

Total # of reflections: 1419   [Help]
# of observed reflections: 1295   [Help]
Residual factor for the observed reflns.: 0.0295   [Help]

  •  Additional Refinement Information   

Diffraction Data

Intensity Measure Temperature: 320.03(16) K  [Help]
Radiation source: fine-focus sealed X-ray tube   [Help]
Nature of the radiation: X-ray   [Help]
Radiation Wavelength: 0.71073 Å  [Help]
_diffrn_radiation_monochromator: graphite   [Help]
_diffrn_measurement_device_type: Xcalibur, Atlas   [Help]
Class of the radiation detector: CCD plate   [Help]

  •  Additional Diffraction Data Information   


  •  Reference Structure Information   

  •  Modulation Parameters (Tables)   


II

Chemical Properties

Structural Formula Sum: C5 H7 Cl4 N2 Sb1   [Help]
Weight: 358.69 Daltons  [Help]

Crystallographic Properties

a: 13.3923 Å  [Help]
b: 12.815 Å  [Help]
c: 7.8256 Å  [Help]
α: 90 °  [Help]
β: 123.735 °  [Help]
γ: 90 °  [Help]
Volume: 1116.9 Å3  [Help]
Crystal System: monoclinic   [Help]
Space Group Name: C2/c(0β0)s0   [Help]
Number of Formula Units: 4   [Help]

  •  Additional Crystal Information   

Experimental Data

Absorption_coeff_μ: 3.378 &mm;  [Help]
Description of the crystal: prism   [Help]
Absorption-correction type: multi-scan   [Help]
Minimum transmission factor: 0.83997   [Help]
Maximum transmission factor: 1   [Help]
Intensity Measure Temperature: 290(11) K  [Help]
Radiation Type: Mo Kα   [Help]
Radiation Wavelength: 0.71073 Å  [Help]
Radiation source: fine-focus sealed X-ray tube   [Help]
Area detector resolution: 10.6249   [Help]
Total measured intensities #: 21939   [Help]

  •  Additional Experimental Information   

Refinement Properties

Total # of reflections: 4209   [Help]
# of observed reflections: 2539   [Help]
Residual factor for the observed reflns.: 0.0274   [Help]

  •  Additional Refinement Information   

Diffraction Data

Intensity Measure Temperature: 290(11) K  [Help]
Radiation source: fine-focus sealed X-ray tube   [Help]
Nature of the radiation: X-ray   [Help]
Radiation Wavelength: 0.71073 Å  [Help]
_diffrn_radiation_monochromator: graphite   [Help]
_diffrn_measurement_device_type: Xcalibur, Atlas   [Help]
Class of the radiation detector: CCD plate   [Help]

  •  Additional Diffraction Data Information   


  •  Reference Structure Information   

  •  Modulation Parameters (Tables)   

  •  Modulation Parameters (Atom Sites Summary)   

III

Commensurate Supercell Matrix

100
030
001

Chemical Properties

Structural Formula Sum: C5 H7 Cl4 N2 Sb1   [Help]
Weight: 358.69 Daltons  [Help]

Crystallographic Properties

a: 13.33(2) Å  [Help]
b: 12.69(9) Å  [Help]
c: 7.87(2) Å  [Help]
α: 90 °  [Help]
β: 123.8(2) °  [Help]
γ: 90 °  [Help]
Volume: 1106(3) Å3  [Help]
Crystal System: monoclinic   [Help]
Space Group Name: Cc(0β0)0   [Help]
Number of Formula Units: 4   [Help]

  •  Additional Crystal Information   

Experimental Data

Absorption_coeff_μ: 3.417 &mm;  [Help]
Description of the crystal: prism   [Help]
Absorption-correction type: multi-scan   [Help]
Minimum transmission factor: 0.85784   [Help]
Maximum transmission factor: 1   [Help]
Intensity Measure Temperature: 260(12) K  [Help]
Radiation Type: Mo Kα   [Help]
Radiation Wavelength: 0.71073 Å  [Help]
Radiation source: fine-focus sealed X-ray tube   [Help]
Area detector resolution: 10.6249   [Help]
Total measured intensities #: 21857   [Help]

  •  Additional Experimental Information   

Refinement Properties

Total # of reflections: 7836   [Help]
# of observed reflections: 5379   [Help]
Residual factor for the observed reflns.: 0.0362   [Help]

  •  Additional Refinement Information   

Diffraction Data

Intensity Measure Temperature: 260(12) K  [Help]
Radiation source: fine-focus sealed X-ray tube   [Help]
Nature of the radiation: X-ray   [Help]
Radiation Wavelength: 0.71073 Å  [Help]
_diffrn_radiation_monochromator: graphite   [Help]
_diffrn_measurement_device_type: Xcalibur, Atlas   [Help]
Class of the radiation detector: CCD plate   [Help]

  •  Additional Diffraction Data Information   


  •  Reference Structure Information   

  •  Modulation Parameters (Tables)   

  •  Modulation Parameters (Atom Sites Summary)   

IV

Chemical Properties

Structural Formula Sum: C5 H7 Cl4 N2 Sb1   [Help]
Weight: 358.69 Daltons  [Help]

Crystallographic Properties

a: 13.3(2) Å  [Help]
b: 12.66(18) Å  [Help]
c: 7.89(2) Å  [Help]
α: 90 °  [Help]
β: 123.8(2) °  [Help]
γ: 90 °  [Help]
Volume: 1103(4) Å3  [Help]
Crystal System: monoclinic   [Help]
Space Group Name: Cc(0β0)0   [Help]
Number of Formula Units: 4   [Help]

  •  Additional Crystal Information   

Experimental Data

Absorption_coeff_μ: 3.424 &mm;  [Help]
Description of the crystal: prism   [Help]
Absorption-correction type: multi-scan   [Help]
Minimum transmission factor: 0.84303   [Help]
Maximum transmission factor: 1   [Help]
Intensity Measure Temperature: 244.97(13) K  [Help]
Radiation Type: Mo Kα   [Help]
Radiation Wavelength: 0.71073 Å  [Help]
Radiation source: fine-focus sealed X-ray tube   [Help]
Area detector resolution: 10.6249   [Help]
Total measured intensities #: 20894   [Help]

  •  Additional Experimental Information   

Refinement Properties

Total # of reflections: 7751   [Help]
# of observed reflections: 4489   [Help]
Residual factor for the observed reflns.: 0.0521   [Help]

  •  Additional Refinement Information   

Diffraction Data

Intensity Measure Temperature: 244.97(13) K  [Help]
Radiation source: fine-focus sealed X-ray tube   [Help]
Nature of the radiation: X-ray   [Help]
Radiation Wavelength: 0.71073 Å  [Help]
_diffrn_radiation_monochromator: graphite   [Help]
_diffrn_measurement_device_type: Xcalibur, Atlas   [Help]
Class of the radiation detector: CCD plate   [Help]

  •  Additional Diffraction Data Information   


  •  Reference Structure Information   

  •  Modulation Parameters (Tables)   

  •  Modulation Parameters (Atom Sites Summary)   

V

Chemical Properties

Structural Formula Sum: C5 H7 Cl4 N2 Sb1   [Help]
Weight: 358.69 Daltons  [Help]

Crystallographic Properties

a: 13.208(4) Å  [Help]
b: 12.526(4) Å  [Help]
c: 7.9251(3) Å  [Help]
α: 90 °  [Help]
β: 123.914(2) °  [Help]
γ: 90 °  [Help]
Volume: 1088.1(4) Å3  [Help]
Crystal System: monoclinic   [Help]
Space Group Name (H-M): P 1 21/n 1   [Help]

Symmetry operations of the space group [Help]   

Number of Formula Units: 4   [Help]
  •  Additional Crystal Information   

Experimental Data

Absorption_coeff_μ: 3.466 &mm;  [Help]
Description of the crystal: prism   [Help]
Absorption-correction type: multi-scan   [Help]
Minimum transmission factor: 0.8411   [Help]
Maximum transmission factor: 1   [Help]
Intensity Measure Temperature: 199.9(2) K  [Help]
Radiation Type: Mo Kα   [Help]
Radiation Wavelength: 0.71073 Å  [Help]
Radiation source: fine-focus sealed X-ray tube   [Help]
Area detector resolution: 10.6249   [Help]
Total measured intensities #: 14021   [Help]

  •  Additional Experimental Information   

Refinement Properties

Total # of reflections: 2744   [Help]
# of observed reflections: 2519   [Help]
Residual factor for the observed reflns.: 0.0139   [Help]

  •  Additional Refinement Information   

Diffraction Data

Intensity Measure Temperature: 199.9(2) K  [Help]
Radiation source: fine-focus sealed X-ray tube   [Help]
Nature of the radiation: X-ray   [Help]
Radiation Wavelength: 0.71073 Å  [Help]
_diffrn_radiation_monochromator: graphite   [Help]
_diffrn_measurement_device_type: Xcalibur, Atlas   [Help]
Class of the radiation detector: CCD plate   [Help]

  •  Additional Diffraction Data Information   


  •  Reference Structure Information   

  •  Modulation Parameters (Tables)