View EntryDate of entry : 08/11/2010

Structural analysis of the high-temperature phases of
[NH3(C3H7)]2CuCl4.II.The modulated phase.

Doudin, B.; Chapuis, G. Acta Cryst. B 46 180 - 186 (1990)

[ B-IncStrDB ID: 32ExQ0K7 ]
Submitted by : System [B-IncStrDB]CIF File

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Chemical Properties

Structural Formula Sum: C6 H0 Cl4 Cu1 N2   [Help]
Weight: 305.4 Daltons  [Help]

Crystallographic Properties

Exp. Crystal Type of Struc.: mod   [Help]
a: 7.592(3) Å  [Help]
b: 7.427(2) Å  [Help]
c: 25.66(1) Å  [Help]
α: 90 °  [Help]
β: 90 °  [Help]
γ: 90 °  [Help]
Volume: 1446.9(9) Å3  [Help]
Crystal System: orthorhombic   [Help]
Space Group Name : P b c a (α 0 0) s s 0   [Help]
Space Group Name (H-M): P b c a   [Help]
Space Group Name: Pbca(α00)0s0   [Help]
Number of Formula Units: 4   [Help]

  •  Additional Crystal Information   

Experimental Data

Absorption_coeff_μ: 8.657 &mm;  [Help]
Intensity Measure Temperature: 400(2) K  [Help]
Radiation Type: Cu Kα   [Help]
Radiation Wavelength: 1.54178 Å  [Help]
Radiation source: X-ray tube   [Help]
Max Order of Satellite Reflections: 1   [Help]

Total # of measured intensities in the _refln_ list   [Help]   

  •  Additional Experimental Information   

Refinement Properties

Modulation function desc.: Displacive modulation:Fourier series. 1st-order harmonics.   [Help]
Structure factors calc. details: Gaussian integration   [Help]
Total # of reflections: 1076   [Help]
# of observed reflections: 311   [Help]
factors for all reflns.: 0.065   [Help]
Refinement Special Details: C-N distances were restricted with penalty functions.   [Help]

  •  Additional Refinement Information   

Diffraction Data

Intensity Measure Temperature: 400(2) K  [Help]
Radiation source: X-ray tube   [Help]
Radiation Wavelength: 1.54178 Å  [Help]

  •  Additional Diffraction Data Information   

  •  Reference Structure Information   

  •  Modulation Parameters (Tables)   

  •  Refinement Summary   

  •  Modulation Parameters (Atom Sites Summary)