Crystallography Open Database

Information card for entry 2211966

2211965 << 2211966 >> 2211967

Preview

Coordinates	2211966.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Barium tetraammonium poly{hexakis[phosphate(V)]}
Formula	Ba H16 N4 O18 P6
Calculated formula	Ba H16 N4 O18 P6
SMILES	[P](=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O].[NH4+].[NH4+].[NH4+].[NH4+].[Ba+2]
Title of publication	Powder diffraction study of Ba(NH~4~)~4~(PO~3~)~6~
Authors of publication	Ivashkevich, Ludmila S.; Selevich, Anatoly F.; Lesnikovich, Anatoly I.; Lyakhov, Alexander S.
Journal of publication	Acta Crystallographica, Section E
Year of publication	2007
Journal volume	63
Journal issue	1
Pages of publication	m16 - m18
a	11.1936 ± 0.0002 Å
b	11.1936 ± 0.0002 Å
c	8.9393 ± 0.0003 Å
α	90°
β	90°
γ	120°
Cell volume	970 ± 0.04 Å³
Cell temperature	295 K
Ambient diffraction temperature	295 K
Number of distinct elements	5
Space group number	159
Hermann-Mauguin space group symbol	P 3 1 c
Hall space group symbol	P 3 -2c
Goodness-of-fit parameter for all reflections	0.6
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
277834 (current)	2022-09-14	cif/ Added space group information derived from the space group operation list using the 'cif_filter' program.	2211966.cif
176787	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/21.	2211966.cif
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2211966.cif
53668	2012-04-20	cif/2/ Changing compound name _chemical_name_systematic: "Babarium" -> "Barium" :D.	2211966.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2211966.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	2211966.cif
326	2008-04-03	Adding all Acta Cryst. B, C, and E missing retrospective CIF files up to 2008 February, generated from the files that were automatically downloaded from the IUCr site.	2211966.cif