Inorganic Solid Phases

[(CO)3Cu···ClAl(ORF)3], RF= C(CF3)3 (CuAl[COC3F9]3Cl[CO]3) Crystal Structure

General Information

  • Phase Label(s): CuAl[COC3F9]3Cl[CO]3
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: mP204
  • Space Group: 14
  • Phase Prototype: CuAl[COC3F9]3Cl[CO]3
  • Measurement Detail(s): automatic diffractometer; Rigaku R-AXIS SPIDER (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of structural parameters)
  • Phase Class(es):
  • Compound Class(es): carbonyl, perfluorobutoxide, chloride
  • Interpretation Detail(s): complete structure determined, full-matrix least-squares refinement on F2, R = 0.0761; wR = 0.1908
  • Sample Detail(s): sample prepared from C6H5F-Al(OC[CF3]3)3, CuI, single crystal (determination of structural parameters)

Substance Summary

  • Standard Formula: CuAl[COC3F9]3Cl[CO]3
  • Alphabetic Formula: Al[CO]3[COC3F9]3ClCu
  • Published Formula: [(CO)3Cu···ClAl(ORF)3], RF= C(CF3)3
  • Refined Formula: AlC15ClCuF27O6
  • Wyckoff Sequence: 14,e51
  • Z Formula Units: 4
  • Density: ρ = 2.18 Mg·m−3

Crystallographic Data

Cell Parameters

Published Data
Standardized Data
Unit Cell
Niggli-Reduced Cell
Space Group
a
b
c
α
β
γ
a/b
b/c
c/a
V

Atom Coordinates

Standardized

Site
Element
Wyckoff Symbol
Symmetry
X
Y
Z
Occupation
Co-ord. No.
Atomic Env.

Published

Site
Element
Wyckoff Symbol
Symmetry
X
Y
Z
Occupation

Displacement Parameters

Isotropic

Site
Published
U [nm2]
Type
Computed
Beq [nm2]

Anisotropic

Site
U11 [nm2]
U22 [nm2]
U33 [nm2]
U12 [nm2]
U13 [nm2]
U23 [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1024934

  • Copyright

    ©Springer & Material Phases Data System (MPDS), Switzerland & National Institute for Materials Science (NIMS), Japan, 2016

  • Chief Editor

    Pierre Villars, Material Phases Data System (MPDS), CH-6354 Vitznau, Switzerland

    villars.mpds@bluewin.ch

  • Credits

    SpringerMaterials Release 2016.

    Data generated pre-2002: © Springer & MPDS & NIMS; post-2001: © Springer & MPDS

    All Rights Reserved. Version 2016.10.

    Project Coordinator: Shuichi Iwata

    Section-Editor: Karin Cenzual (Crystal Structures)

  • Cite this content

    Citation copied