Crystallography Open Database

Information card for entry 1508533

Preview

Coordinates	1508533.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	B4 H16 Zr
Calculated formula	B4 H16 Zr
SMILES	[Zr]12345678([H][BH]([H]1)[H]5)([H][BH]([H]2)[H]7)([H][BH]([H]3)[H]8)[H][BH]([H]4)[H]6
Title of publication	Synthesis and Structural Investigation of Zr(BH4)4
Authors of publication	Rude, Line H.; Corno, Marta; Ugliengo, Piero; Baricco, Marcello; Lee, Young-Su; Cho, Young Whan; Besenbacher, Flemming; Overgaard, Jacob; Jensen, Torben R.
Journal of publication	The Journal of Physical Chemistry C
Year of publication	2012
Journal volume	116
Journal issue	38
Pages of publication	20239
a	5.8387 ± 0.0004 Å
b	5.8387 ± 0.0004 Å
c	5.8387 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	199.04 ± 0.02 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	215
Hermann-Mauguin space group symbol	P -4 3 m
Hall space group symbol	P -4 2 3
Residual factor for all reflections	0.0154
Residual factor for significantly intense reflections	0.0154
Weighted residual factors for significantly intense reflections	0.0296
Weighted residual factors for all reflections included in the refinement	0.0296
Goodness-of-fit parameter for all reflections included in the refinement	1.176
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1508533.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1508533.cif
72039	2013-01-21	cif/ Adding structures of 1508533 via cif-deposit CGI script.	1508533.cif