View EntryDate of entry : 08/11/2010

Crystal structure of the commensurately modulated ζ phase of PAMC.
Harris, P.; Larsen, F.K.; Lebech, B.; Achiwa, N. Acta Cryst. B 50 676 - 684 (1994)

[ B-IncStrDB ID: 52EsfEqW ]
Submitted by : System [B-IncStrDB]CIF File

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Chemical Properties

Common Name: PAMC   [Help]
Structural Formula Sum: C6 H0 Cl4 Mn1 N2   [Help]
Weight: 296.8 Daltons  [Help]

Crystallographic Properties

Exp. Crystal Type of Struc.: mod   [Help]
a: 7.437(5) Å  [Help]
b: 7.082(5) Å  [Help]
c: 13.096(8) Å  [Help]
α: 105.59(1) °  [Help]
β: 90 °  [Help]
γ: 90 °  [Help]
Volume: 664.4(8) Å3  [Help]
Crystal System: monoclinic   [Help]
Space Group Name : P 21/b (0 β 0) -1 s   [Help]
Space Group Name (H-M): P 21/b 1 1   [Help]
Space Group Name: P21/b(0βγ)0s   [Help]
Number of Formula Units: 2   [Help]

  •  Additional Crystal Information   

Experimental Data

Absorption_coeff_μ: 1.758 &mm;  [Help]
Intensity Measure Temperature: 8 K  [Help]
Radiation Type: Mo Kα   [Help]
Radiation Wavelength: 0.71069 Å  [Help]
Radiation source: X-ray tube   [Help]
Max Order of Satellite Reflections: 1   [Help]

  •  Additional Experimental Information   

Refinement Properties

Modulation function desc.: Displacive modulation:Fourier series. 1st-order harmonics.   [Help]
Structure factors calc. details: Bessel functions   [Help]
# of observed reflections: 1652   [Help]
Residual factor for the observed reflns.: 0.071   [Help]
Refinement Special Details:
Commensurate structure refined within the superspace formalism. Twinned
crystal, 2 components. Reflections with |Fo-Fc|>10σ removed from the

Global phase fixed at t=0.

WARNING: The published thermal displacement parameters, Biso, have been
converted to Uiso.

  •  Additional Refinement Information   

Diffraction Data

Intensity Measure Temperature: 8 K  [Help]
Radiation source: X-ray tube   [Help]
Radiation Wavelength: 0.71069 Å  [Help]

  •  Additional Diffraction Data Information   

  •  Reference Structure Information   

  •  Modulation Parameters (Tables)   

  •  Refinement Summary   

  •  Modulation Parameters (Atom Sites Summary)