Inorganic Solid Phases

C24H78Co9N108O32; [Co9(bta)10(Hbta)2(H2O)10]n·[22(H2O)]n, H2bta= N,N-bis(1H-tetrazole-5-yl)-amine (H2Co9[C2N9H]12[H2O]32) Crystal Structure

General Information

  • Phase Label(s): H2Co9[C2N9H]12[H2O]32
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: mP346
  • Space Group: 14
  • Phase Prototype: H2Co9[C2N9H]12[H2O]32
  • Measurement Detail(s): automatic diffractometer; 3618 (determination of cell parameters), automatic diffractometer; Bruker AXS SMART APEX II (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters), T = 273(2) K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): bis(tetrazolyl)-amine, hydrate
  • Interpretation Detail(s): complete structure determined, full-matrix least-squares refinement on F2; 781 variables; 6921 reflections; I > 2σ(I), R = 0.0499; wR = 0.1312
  • Sample Detail(s): sample prepared from Co[NO3]2[H2O]6, N,N-bis(1H-tetrazole-5-yl)-amine) monohydrate, NH3[H2O], chemical analysis; 10.01 wt.% C, 2.81 wt.% H, 51.90 wt.% N, single crystal (determination of cell parameters), single crystal, 0.11×0.22×0.31 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: H2Co9[C2N9H]12[H2O]32
  • Alphabetic Formula: [C2N9H]12Co9H2[H2O]32
  • Published Formula: C24H78Co9N108O32; [Co9(bta)10(Hbta)2(H2O)10]n·[22(H2O)]n, H2bta= N,N-bis(1H-tetrazole-5-yl)-amine
  • Refined Formula: C24Co9H78N108O32
  • Wyckoff Sequence: 14,e86c
  • Z Formula Units: 2
  • Density: ρ = 1.98 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_1237509

  • 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