Crystallography Open Database

Information card for entry 1564221

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Structure parameters

Chemical name	Hexaaquadodeca-μ~2~-chlorido-<i>octahedro</i>-hexaniobium diiodide
Formula	Cl12 H12 I2 Nb6 O6
Calculated formula	Cl12 H12 I2 Nb6 O6
SMILES	[I-].[OH2][Nb]123[Cl][Nb]45([OH2])[Cl][Nb]6([OH2])([Cl]2)[Cl][Nb]2([OH2])([Cl][Nb]([OH2])([Cl][Nb]([OH2])([Cl]1)([Cl]2)[Cl]6)([Cl]3)[Cl]4)[Cl]5.[I-]
Title of publication	Hexaaquadodeca-μ2-chlorido-octahedro-hexaniobium diiodide
Authors of publication	Schröder, Florian; Köckerling, Martin
Journal of publication	IUCrData
Year of publication	2021
Journal volume	6
Journal issue	7
a	9.3911 ± 0.0008 Å
b	9.3911 ± 0.0008 Å
c	8.6576 ± 0.0009 Å
α	90°
β	90°
γ	120°
Cell volume	661.24 ± 0.11 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
Space group number	162
Hermann-Mauguin space group symbol	P -3 1 m
Hall space group symbol	-P 3 2
Residual factor for all reflections	0.0131
Residual factor for significantly intense reflections	0.013
Weighted residual factors for significantly intense reflections	0.0335
Weighted residual factors for all reflections included in the refinement	0.0335
Goodness-of-fit parameter for all reflections included in the refinement	1.376
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
267672 (current)	2021-07-21	cif/ hkl/ Adding structures of 1564221 via cif-deposit CGI script.	1564221.cif 1564221.hkl