Crystallography Open Database

Information card for entry 4302892

Preview

Coordinates	4302892.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	18.973 ± 0.002 Å
b	21.05 ± 0.003 Å
c	38.715 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	15462 ± 3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.1123
Residual factor for significantly intense reflections	0.0589
Weighted residual factors for significantly intense reflections	0.1472
Weighted residual factors for all reflections included in the refinement	0.1721
Goodness-of-fit parameter for all reflections included in the refinement	1.178
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.	4302892.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4302892.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4302892.cif
1125	2010-04-25	cif/4/ Adding CIFs for the Inorg-Chem-2009_11-24 deposition.	4302892.cif