Crystallography Open Database

Information card for entry 4316679

Preview

Coordinates	4316679.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	As Cs5 P4 Se12
Calculated formula	As Cs5 P4 Se12
SMILES	P12(P(=[Se])([Se-])[Se][As]34([Se]P(P(=[Se])([Se]3)[Se]4)(=[Se])[Se-])([Se]1)[Se]2)=[Se].[Cs+].[Cs+].[Cs+].[Cs+].[Cs+]
Title of publication	Arsenic-Containing Chalcophosphate Molecular Anions
Authors of publication	Collin D. Morris; Mercouri G. Kanatzidis
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	9049 - 9054
a	13.826 ± 0.0008 Å
b	13.826 ± 0.0008 Å
c	7.5173 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1436.99 ± 0.14 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	84
Hermann-Mauguin space group symbol	P 42/m
Hall space group symbol	-P 4c
Residual factor for all reflections	0.0662
Residual factor for significantly intense reflections	0.0643
Weighted residual factors for significantly intense reflections	0.1417
Weighted residual factors for all reflections included in the refinement	0.1423
Goodness-of-fit parameter for all reflections included in the refinement	1.429
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
179246 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/66.	4316679.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4316679.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4316679.cif
10125	2011-02-10	../uploads/cif-deposit/cod/cif Adding structures of 4316679 via cif-deposit CGI script.	4316679.cif