Inorganic Solid Phases

[Cr{CO(NH2)2}6](Cr2O7)Br·H2O (Cr[Cr2O7]Br[CON2H4]6[H2O], T = 243 K) Crystal Structure

General Information

  • Phase Label(s): Cr[Cr2O7]Br[CON2H4]6[H2O]
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: mP144
  • Space Group: 13
  • Phase Prototype: Cr[Cr2O7]Cl[CON2H4]6[H2O]
  • Measurement Detail(s): automatic diffractometer; 102484 (determination of cell parameters), automatic diffractometer; South Korea, Pohang Accelerator Laboratory PAL, PLS reactor (determination of structural parameters), X-rays, synchrotron; λ = 0.0620 nm (determination of cell and structural parameters), T = 243 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): dichromate, bromide, hydrate
  • Interpretation Detail(s): complete structure determined, full-matrix least-squares refinement on F2; 331 variables; 5831 reflections; F2 > 2σ(F2), R = 0.0309; wR = 0.0867
  • Sample Detail(s): sample prepared from Cr(CO[NH2]2)6Br3[H2O]3, K2Cr2O7, chemical analysis; 10.32 wt.% C, 3.08 wt.% H, 23.38 wt.% N, powder (determination of cell parameters), single crystal, 0.043×0.083×0.173 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Cr[Cr2O7]Br[CON2H4]6[H2O]
  • Alphabetic Formula: Br[CON2H4]6[Cr2O7][H2O]Cr
  • Published Formula: [Cr{CO(NH2)2}6](Cr2O7)Br·H2O
  • Refined Formula: BrC6Cr3H26N12O14
  • Wyckoff Sequence: 13,g36
  • Z Formula Units: 4
  • Density: ρ = 1.85 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_1143505

  • 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

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