View EntryDate of entry : 14/12/2018

Incommensurate structures of the [CH3NH3][Co(COOH)3] compound
Canadillas-Delgado, Laura; Mazzuca, Lidia; Fabelo, Oscar; Rodriguez-Velamazan, J. Alberto; Rodriguez-Carvajal, Juan ()

[ B-IncStrDB ID: 13542El8AS4 ]
 
Submitted by : Luis Elcoro [UPV/EHU]CIF File

I

Chemical Properties

Structural Formula Sum: C4 H9 Co1 N1 O6   [Help]
Weight: 226 Daltons  [Help]

Crystallographic Properties

a: 8.2674(2) Å  [Help]
b: 11.66(4) Å  [Help]
c: 8.1483(2) Å  [Help]
α: 90 °  [Help]
β: 90 °  [Help]
γ: 90 °  [Help]
Volume: 785.48(4) Å3  [Help]
Crystal System: orthorhombic   [Help]
Space Group Name: Pnma(00γ)0s0   [Help]
Number of Formula Units: 4   [Help]

  •  Additional Crystal Information   

Experimental Data

Absorption_coeff_μ: 0.2417 &mm;  [Help]
Description of the crystal: prism   [Help]
Absorption-correction type: numerical   [Help]
Intensity Measure Temperature: 122 K  [Help]
Radiation Type: neutron   [Help]
Radiation Wavelength: 1.4569 Å  [Help]
Radiation source: neutron source   [Help]
Area detector resolution: 210   [Help]
Intensities measure method: omega step-scans   [Help]
Total measured intensities #: 22671   [Help]

  •  Additional Experimental Information   

Refinement Properties

Total # of reflections: 3543   [Help]
# of observed reflections: 1880   [Help]
Residual factor for the observed reflns.: 0.088   [Help]

  •  Additional Refinement Information   

Diffraction Data

Intensity Measure Temperature: 122 K  [Help]
Radiation source: neutron source   [Help]
Nature of the radiation: neutron   [Help]
Radiation Wavelength: 1.4569 Å  [Help]
_diffrn_radiation_monochromator: copper 331   [Help]
_diffrn_measurement_device_type: D19 position-sensitive detector diffractometer   [Help]

  •  Additional Diffraction Data Information   


  •  Reference Structure Information   

  •  Modulation Parameters (Tables)   

  •  Modulation Parameters (Atom Sites Summary)   

II

Chemical Properties

Structural Formula Sum: C4 H9 Co1 N1 O6   [Help]
Weight: 226 Daltons  [Help]

Crystallographic Properties

a: 8.2556(2) Å  [Help]
b: 11.6519(3) Å  [Help]
c: 8.1508(3) Å  [Help]
α: 90 °  [Help]
β: 90 °  [Help]
γ: 90 °  [Help]
Volume: 784.05(4) Å3  [Help]
Crystal System: orthorhombic   [Help]
Space Group Name: Pnma(00γ)0s0   [Help]
Number of Formula Units: 4   [Help]

  •  Additional Crystal Information   

Experimental Data

Absorption_coeff_μ: 0.2417 &mm;  [Help]
Description of the crystal: prism   [Help]
Absorption-correction type: numerical   [Help]
Intensity Measure Temperature: 106 K  [Help]
Radiation Type: neutron   [Help]
Radiation Wavelength: 1.4569 Å  [Help]
Radiation source: neutron source   [Help]
Area detector resolution: 210   [Help]
Intensities measure method: omega step-scans   [Help]
Total measured intensities #: 22676   [Help]

  •  Additional Experimental Information   

Refinement Properties

Total # of reflections: 3544   [Help]
# of observed reflections: 2370   [Help]
Residual factor for the observed reflns.: 0.0836   [Help]

  •  Additional Refinement Information   

Diffraction Data

Intensity Measure Temperature: 106 K  [Help]
Radiation source: neutron source   [Help]
Nature of the radiation: neutron   [Help]
Radiation Wavelength: 1.4569 Å  [Help]
_diffrn_radiation_monochromator: copper 331   [Help]
_diffrn_measurement_device_type: D19 position-sensitive detector diffractometer   [Help]

  •  Additional Diffraction Data Information   


  •  Reference Structure Information   

  •  Modulation Parameters (Tables)   

  •  Modulation Parameters (Atom Sites Summary)   

III

Chemical Properties

Structural Formula Sum: C4 H9 Co1 N1 O6   [Help]
Weight: 226 Daltons  [Help]

Crystallographic Properties

a: 8.2702(3) Å  [Help]
b: 11.6766(4) Å  [Help]
c: 8.1631(6) Å  [Help]
α: 90 °  [Help]
β: 90 °  [Help]
γ: 90 °  [Help]
Volume: 788.29(7) Å3  [Help]
Crystal System: orthorhombic   [Help]
Space Group Name: Pnma(00γ)0s0   [Help]
Number of Formula Units: 4   [Help]

  •  Additional Crystal Information   

Experimental Data

Absorption_coeff_μ: 0.2417 &mm;  [Help]
Description of the crystal: prism   [Help]
Absorption-correction type: numerical   [Help]
Intensity Measure Temperature: 90 K  [Help]
Radiation Type: neutron   [Help]
Radiation Wavelength: 1.4569 Å  [Help]
Radiation source: neutron source   [Help]
Area detector resolution: 210   [Help]
Intensities measure method: omega step-scans   [Help]
Total measured intensities #: 24351   [Help]

  •  Additional Experimental Information   

Refinement Properties

Total # of reflections: 4617   [Help]
# of observed reflections: 2408   [Help]
Residual factor for the observed reflns.: 0.103   [Help]

  •  Additional Refinement Information   

Diffraction Data

Intensity Measure Temperature: 90 K  [Help]
Radiation source: neutron source   [Help]
Nature of the radiation: neutron   [Help]
Radiation Wavelength: 1.4569 Å  [Help]
_diffrn_radiation_monochromator: copper 331   [Help]
_diffrn_measurement_device_type: D19 position-sensitive detector diffractometer   [Help]

  •  Additional Diffraction Data Information   


  •  Reference Structure Information   

  •  Modulation Parameters (Tables)   

  •  Modulation Parameters (Atom Sites Summary)   

IV

Chemical Properties

Structural Formula Sum: C4 H9 Co1 N1 O6   [Help]
Weight: 226 Daltons  [Help]

Crystallographic Properties

a: 8.2548(3) Å  [Help]
b: 11.6547(6) Å  [Help]
c: 8.1521(3) Å  [Help]
α: 90 °  [Help]
β: 90 °  [Help]
γ: 90 °  [Help]
Volume: 784.29(6) Å3  [Help]
Crystal System: orthorhombic   [Help]
Space Group Name: Pnma(00γ)0s0   [Help]
Number of Formula Units: 4   [Help]

  •  Additional Crystal Information   

Experimental Data

Absorption_coeff_μ: 0.2417 &mm;  [Help]
Description of the crystal: prism   [Help]
Absorption-correction type: numerical   [Help]
Intensity Measure Temperature: 86 K  [Help]
Radiation Type: neutron   [Help]
Radiation Wavelength: 1.4569 Å  [Help]
Radiation source: neutron source   [Help]
Area detector resolution: 210   [Help]
Intensities measure method: omega step-scans   [Help]
Total measured intensities #: 31762   [Help]

  •  Additional Experimental Information   

Refinement Properties

Total # of reflections: 4920   [Help]
# of observed reflections: 2637   [Help]
Residual factor for the observed reflns.: 0.1099   [Help]

  •  Additional Refinement Information   

Diffraction Data

Intensity Measure Temperature: 86 K  [Help]
Radiation source: neutron source   [Help]
Nature of the radiation: neutron   [Help]
Radiation Wavelength: 1.4569 Å  [Help]
_diffrn_radiation_monochromator: copper 331   [Help]
_diffrn_measurement_device_type: D19 position-sensitive detector diffractometer   [Help]

  •  Additional Diffraction Data Information   


  •  Reference Structure Information   

  •  Modulation Parameters (Tables)   

  •  Modulation Parameters (Atom Sites Summary)