Crystallography Open Database

Information card for entry 7045625

Preview

Coordinates	7045625.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	B4 H20 N Sc
Calculated formula	B4 H20 N Sc
SMILES	[NH4+].[Sc]([BH4])([BH4])([BH4])[BH4]
Title of publication	New hydrogen-rich ammonium metal borohydrides, NH<sub>4</sub>[M(BH<sub>4</sub>)<sub>4</sub>], M = Y, Sc, Al, as potential H<sub>2</sub> sources.
Authors of publication	Starobrat, A.; Jaroń, T; Grochala, W.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2018
Journal volume	47
Journal issue	13
Pages of publication	4442 - 4448
a	7.8857 ± 0.001 Å
b	11.892 ± 0.0016 Å
c	12.835 ± 0.0016 Å
α	90°
β	127.202 ± 0.004°
γ	90°
Cell volume	958.7 ± 0.2 Å³
Cell temperature	240 K
Ambient diffraction temperature	240 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.031
Residual factor for significantly intense reflections	0.0192
Weighted residual factors for all reflections	0.0144
Weighted residual factors for significantly intense reflections	0.0123
Goodness-of-fit parameter for all reflections	0.1
Method of determination	powder diffraction
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
229748 (current)	2019-11-17	cif/ Updating files of 7045622, 7045623, 7045624, 7045625 Original log message: Adding full bibliography for 7045622--7045625.cif.	7045625.cif
206414	2018-02-14	cif/ Adding structures of 7045625 via cif-deposit CGI script.	7045625.cif