Crystallography Open Database

Information card for entry 4309215

Preview

Coordinates	4309215.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Al8(OH)14(H2O)18](SO4)5.16H2O
Formula	Al8 H82 O68 S5
Calculated formula	Al8 H74 O67.98 S5
SMILES	[Al]1234([OH]5[Al]67([OH]1)([OH][Al]([OH]3)([OH2])([OH2])([OH2])[OH2])[OH]1[Al]3([OH][Al]51([OH]2)([OH][Al]([OH]4)([OH2])([OH2])([OH2])[OH2])[OH][Al]([OH]3)([OH2])([OH2])([OH2])[OH2])([OH]6)([OH][Al]([OH]7)([OH2])([OH2])([OH2])[OH2])[OH2])[OH2].S(=O)(=O)([O-])[O-].S(=O)(=O)([O-])[O-].S(=O)(=O)([O-])[O-].S(=O)(=O)([O-])[O-].S(=O)(=O)([O-])[O-].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
Title of publication	A New Aluminum Hydroxide Octamer, [Al8(OH)14(H2O)18](SO4)5.16H2O
Authors of publication	William H. Casey; Marilyn M. Olmstead; Brian L. Phillips
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	4888 - 4890
a	9.236 ± 0.003 Å
b	11.994 ± 0.004 Å
c	14.694 ± 0.005 Å
α	99.585 ± 0.006°
β	102.932 ± 0.006°
γ	110.311 ± 0.006°
Cell volume	1433.7 ± 0.8 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0435
Residual factor for significantly intense reflections	0.0364
Weighted residual factors for significantly intense reflections	0.0954
Weighted residual factors for all reflections included in the refinement	0.0997
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4309215.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4309215.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4309215.cif
1526	2010-09-26	cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming).	4309215.cif