Inorganic Solid Phases

[Cu4(datrz)42-OH)2(NO3)(H2O)6]·(NO3)·5H2O (Cu4[C2N5H4]4[NO3]2[OH]2[H2O]11, T = 100(2) K) Crystal Structure

General Information

  • Phase Label(s): Cu4[C2N5H4]4[NO3]2[OH]2[H2O]11
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: mP110
  • Space Group: 4
  • Phase Prototype: Cu4[C2N5H4]4[NO3]2[OH]2[H2O]11
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Bruker AXS X8 SMART APEX (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters), T = 100(2) K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): diaminotriazolate, nitrate, hydroxide, hydrate
  • Interpretation Detail(s): complete structure determined, full-matrix least-squares refinement on F2; 551 variables; 13215 reflections; I > 2σ(I), R = 0.0357; wR = 0.0856
  • Sample Detail(s): sample prepared from Cu[NO3]2[H2O]3, 3,5-diamino-1,2,4-triazole, chemical analysis; 9.58 wt.% C, 3.95 wt.% H, 30.73 wt.% N, single crystal (determination of cell parameters), single crystal, 0.24×0.30×0.42 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Cu4[C2N5H4]4[NO3]2[OH]2[H2O]11
  • Alphabetic Formula: [C2N5H4]4Cu4[H2O]11[NO3]2[OH]2
  • Published Formula: [Cu4(datrz)42-OH)2(NO3)(H2O)6]·(NO3)·5H2O
  • Refined Formula: C8Cu4H40N22O19
  • Wyckoff Sequence: 4,a55
  • Z Formula Units: 2
  • Density: ρ = 1.96 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_1124606

  • 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