Inorganic Solid Phases

{Sm[TCNQF4]2[H2O]7}·(TCNQF4)(3H2O); C36H20N12O10F12Sm1 (SmC24[CN]12F12[H2O]10, T = 110(1) K) Crystal Structure

General Information

  • Phase Label(s): SmC24[CN]12F12[H2O]10
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: mP284
  • Space Group: 14
  • Phase Prototype: LaC24[CN]12F12[H2O]10
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Bruker AXS SMART APEX (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters), T = 110(1) K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): cyanide, fluoride, hydrate
  • Interpretation Detail(s): positions of non-H and part of H atoms determined, full-matrix least-squares refinement on F2; 641 variables; 8412 reflections; I > 2σ(I), R = 0.0590; wR = 0.1333
  • Sample Detail(s): sample prepared from SmCl3[H2O]6, Li[2,3,5,6-tetrafluoro-7,7,8,8-tetracyanoquinodimethane], chemical analysis; 38.72 wt.% C, 1.18 wt.% H, 15.08 wt.% N, 10.60 wt.% O, 19.96 wt.% F, single crystal (determination of cell parameters), single crystal, 0.07×0.35×0.40 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: SmC24[CN]12F12[H2O]10
  • Alphabetic Formula: C24[CN]12F12[H2O]10Sm
  • Published Formula: {Sm[TCNQF4]2[H2O]7}·(TCNQF4)(3H2O); C36H20N12O10F12Sm1
  • Refined Formula: C36F12H18N12O10Sm
  • Wyckoff Sequence: 14,e71
  • Z Formula Units: 4
  • Density: ρ = 1.80 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_1126234

  • 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