Crystallography Open Database

Information card for entry 1561064

Preview

Coordinates	1561064.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	As7 Ba2 I
Calculated formula	As7 Ba2 I
SMILES	[I-].[Ba+2].[Ba+2].[As]12[As][As]3[As][As]1[As]2[As]3
Title of publication	Eu2P7X and Ba2As7X (X = Br, I): Chiral double-Zintl salts containing heptapnictotricyclane clusters
Authors of publication	Dolyniuk, Juli-Anna; Lee, Shannon; Tran, Nhon; Wang, Jian; Wang, Lin-Lin; Kovnir, Kirill
Journal of publication	Journal of Solid State Chemistry
Year of publication	2018
Journal volume	263
Pages of publication	195 - 202
a	10.5584 ± 0.0009 Å
b	10.5584 ± 0.0009 Å
c	10.5584 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	1177.05 ± 0.17 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	3
Space group number	198
Hermann-Mauguin space group symbol	P 21 3
Hall space group symbol	P 2ac 2ab 3
Residual factor for all reflections	0.0769
Residual factor for significantly intense reflections	0.0445
Weighted residual factors for significantly intense reflections	0.054
Weighted residual factors for all reflections included in the refinement	0.0594
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
263083 (current)	2021-03-17	cif/ Adding structures of 1561064, 1561065, 1561066, 1561067, 1561068, 1561069 via cif-deposit CGI script.	1561064.cif