Crystallography Open Database

Information card for entry 4302893

Preview

Coordinates	4302893.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Tetrabutylammonium hexathiocyanato nickalate(II)
Chemical name	Tetraethylammonium hexathiocyanato nickalate(II)
Formula	C38 H80 N10 Ni S6
Calculated formula	C38 H80 N10 Ni S6
Title of publication	Color Properties and Structural Phase Transition in Penta- And Hexacoordinate Isothiocyanato Ni(II) Compounds
Authors of publication	T. V. Brinzari; C. Tian; G. J. Halder; J. L. Musfeldt; M.-H. Whangbo; J. A. Schlueter
Journal of publication	Inorganic Chemistry
Year of publication	2009
Journal volume	48
Pages of publication	7650 - 7658
a	18.7942 ± 0.0012 Å
b	20.8981 ± 0.0015 Å
c	38.107 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	14967 ± 1.9 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	64
Hermann-Mauguin space group symbol	C m c a
Hall space group symbol	-C 2ac 2
Residual factor for all reflections	0.0591
Residual factor for significantly intense reflections	0.0448
Weighted residual factors for significantly intense reflections	0.1089
Weighted residual factors for all reflections included in the refinement	0.1153
Goodness-of-fit parameter for all reflections included in the refinement	1.422
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4302893.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4302893.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4302893.cif
1125	2010-04-25	cif/4/ Adding CIFs for the Inorg-Chem-2009_11-24 deposition.	4302893.cif