Inorganic Solid Phases

[Ni(NH3)6]2.5·NH4[Re12CS17(CN)6]·8.5H2O ([NH4]Re12Ni2.5CS17[CN]6[NH3]15[H2O]8.5, T = 150(2) K) Crystal Structure

General Information

  • Phase Label(s): [NH4]Re12Ni2.5CS17[CN]6[NH3]15[H2O]8.5
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: aP136
  • Space Group: 2
  • Phase Prototype: [NH4]Re12Ni2.5CS17[CN]6[NH3]15[H2O]8.5
  • Measurement Detail(s): automatic diffractometer; 2948 (determination of cell parameters), automatic diffractometer; Bruker-Nonius X8 APEX (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters), T = 150 K (determination of cell parameters), T = 150(2) K (determination of structural parameters)
  • Phase Class(es):
  • Compound Class(es): cyanide, carbide, sulfide, hydrate
  • Interpretation Detail(s): positions of non-H and part of H atoms determined, full-matrix least-squares refinement; 582 variables; 9443 reflections; I > 2σ(I), R = 0.0689; wR = 0.1725
  • Sample Detail(s): sample prepared from NiCl2[H2O]6, NH3, K6[Re12CS17[CN]6][H2O]20, energy-dispersive X-ray analysis, single crystal (determination of cell parameters), single crystal, 0.08×0.12×0.40 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: [NH4]Re12Ni2.5CS17[CN]6[NH3]15[H2O]8.5
  • Alphabetic Formula: C[CN]6[H2O]8.5[NH3]15[NH4]Ni2.5Re12S17
  • Published Formula: [Ni(NH3)6]2.5·NH4[Re12CS17(CN)6]·8.5H2O
  • Refined Formula: C7H56N22Ni2.50O3.50Re12S17
  • Wyckoff Sequence: 2,i67fc
  • Z Formula Units: 2
  • Density: ρ = 3.29 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_1639631

  • 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