Inorganic Solid Phases

[Fe(SC(NH2)2)2(NO)2]Cl·H2O (Fe[NO]2Cl[CSN2H4]2[H2O], T = 150(2) K) Crystal Structure

General Information

  • Phase Label(s): Fe[NO]2Cl[CSN2H4]2[H2O]
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: aP30
  • Space Group: 2
  • Phase Prototype: Fe[NO]2Cl[CSN2H4]2[H2O]
  • Measurement Detail(s): automatic diffractometer; 5358 (determination of cell parameters), automatic diffractometer (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters), T = 150(2) K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): chloride, hydrate
  • Interpretation Detail(s): complete structure determined, full-matrix least-squares refinement on F2; 144 variables; 4013 reflections; I > 2σ(I), R = 0.0239; wR = 0.0485
  • Sample Detail(s): sample prepared from Na2(Fe2[S2O3]2[NO]4)[H2O]4, Na2S2O3[H2O]5, SC[NH2]2, HCl, single crystal (determination of cell parameters), single crystal, 0.1×0.2×0.4 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Fe[NO]2Cl[CSN2H4]2[H2O]
  • Alphabetic Formula: [CSN2H4]2ClFe[H2O][NO]2
  • Published Formula: [Fe(SC(NH2)2)2(NO)2]Cl·H2O
  • Refined Formula: C2ClFeH10N6O3S2
  • Wyckoff Sequence: 2,i15
  • Z Formula Units: 2
  • Density: ρ = 1.77 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_1722354

  • 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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