Crystallography Open Database

Information card for entry 1537469

Preview

Coordinates	1537469.cif

Structure parameters

Chemical name	(Al13 (OH)24 O4 (H2O)12) (S O4)3 (H2 O)16
Formula	Al13 H79 O68 S3
Calculated formula	Al13 O68 S3
SMILES	[O]123[Al]456([OH][Al]781([OH][Al]19([OH][Al]%10%11%12([OH][Al]%13%14([O]%15%16[Al]%17([OH][Al]2([OH]5)([OH]%17)([OH]8)[OH2])([OH]%13)([OH][Al]2%16([OH2])([OH][Al]58([O]%13%16[Al]3%15[O]1%10[Al]1([OH][Al]%16([OH][Al]%13([OH]4)([OH]5)([OH]6)[OH2])([OH]1)([OH]8)[OH2])([OH]%12)([OH]9)[OH2])([OH]2)[OH2])[OH]%14)[OH2])([OH]%11)[OH2])[OH2])([OH]7)[OH2])[OH2])[OH2].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	On the crystal structure of the basic aluminum sulfate (Al2 O3)13 (S O3)6 (H2 O)79
Authors of publication	Johansson, G.
Journal of publication	Arkiv foer Kemi
Year of publication	1963
Journal volume	20
Pages of publication	321 - 342
a	14.18 Å
b	11.5 Å
c	17.73 Å
α	90°
β	102.3°
γ	90°
Cell volume	2824.86 Å³
Number of distinct elements	4
Space group number	7
Hermann-Mauguin space group symbol	P 1 n 1
Hall space group symbol	P -2yac
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
200438 (current)	2017-09-11	cif Fixing (or adding) some Z values and formulae to more sensible values	1537469.cif
176429	2016-02-13	cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary.	1537469.cif
176428	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1537469.cif
165658	2015-10-11	cif/ Adding structures of 1537469 via cif-deposit CGI script.	1537469.cif