Inorganic Solid Phases

C20Ba4Br4O20, [Ba2(dbtec)(H2O)2]n, H4dbtec= 3,6-dibromobenzene-1,2,4,5,tetracarboxylic acid (Ba2[C6Br2C4O8][H2O]2) Crystal Structure

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General Information

  • Phase Label(s): Ba2[C6Br2C4O8][H2O]2
  • Structure Class(es): –
  • Classification by Properties: –
  • Mineral Name(s): –
  • Pearson Symbol: oS96
  • Space Group: 64
  • Phase Prototype: Ba2[C6Br2C4O8][H2O]2
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Agilent Technologies SuperNova (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters), T = 293(2) K (determination of cell and structural parameters)
  • Phase Class(es): –
  • Compound Class(es): dibromo-benzene-tetracarboxylate, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, full-matrix least-squares refinement on F2; 60 variables; 662 reflections; I > 2σ(I), R = 0.0313; wR = 0.0813
  • Sample Detail(s): sample prepared from Ba[NO3]2, 3,6-dibromobenzene-1,2,4,5-tetracarboxylic acid, CH3CN:H2O, chemical analysis; 17.04 at.% C, 0.44 at.% H, single crystal (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Ba2[C6Br2C4O8][H2O]2
  • Alphabetic Formula: Ba2[C6Br2C4O8][H2O]2
  • Published Formula: C20Ba4Br4O20, [Ba2(dbtec)(H2O)2]n, H4dbtec= 3,6-dibromobenzene-1,2,4,5,tetracarboxylic acid
  • Refined Formula: Ba2Br2C10H4O10
  • Wyckoff Sequence: 64,g4f2ed
  • Z Formula Units: 4
  • Density: ρ = 3.02 Mg·m−3
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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_1044468

  • 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)

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