Crystallography Open Database

Information card for entry 4324243

Preview

Coordinates	4324243.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	polyaluminum sulphate
Chemical name	polyaluminum sulphate
Formula	Al13 H55 O56 S3
Calculated formula	Al13 H55 O56 S3
SMILES	[Al]123[O]45[Al]678([OH][Al]9%10([OH]6)([OH2])[O]63[Al]3%11([OH][Al]%12%13([O]%142[Al]2%15([OH][Al]%16%17([O]%181[Al]1([OH][Al]5([OH]1)([OH][Al]14([OH][Al]%14([OH]1)([OH]%15)([OH]%12)[OH2])([OH]7)[OH2])([OH]8)[OH2])([OH]%16)([OH][Al]1%18([OH][Al]6([OH]1)([OH]%11)([OH]%10)[OH2])([OH]%17)[OH2])[OH2])([OH]2)[OH2])([OH]%13)[OH])([OH]3)[OH2])([OH]9)[OH2])OS(=O)(=O)[O-].S(=O)(=O)([O-])[O-].S(=O)(=O)([O-])[O-].O.O.O.O.O
Title of publication	A Giant Polyaluminum Species S-Al32 and Two Aluminum Polyoxocations Involving Coordination by Sulfate Ions S-Al32 and S-K-Al13
Authors of publication	Zhong Sun; Hui Wang; Hong-Ge-Er Tong; Shao-Fan Sun
Journal of publication	Inorganic Chemistry
Year of publication	2011
Journal volume	50
Pages of publication	559 - 564
a	20.799 ± 0.007 Å
b	11.637 ± 0.004 Å
c	22.864 ± 0.006 Å
α	90°
β	122.99 ± 0.02°
γ	90°
Cell volume	4642 ± 3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/c 1
Hall space group symbol	-P 2yc
Residual factor for all reflections	0.221
Residual factor for significantly intense reflections	0.0904
Weighted residual factors for significantly intense reflections	0.1378
Weighted residual factors for all reflections included in the refinement	0.1649
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
200438 (current)	2017-09-11	cif Fixing (or adding) some Z values and formulae to more sensible values	4324243.cif
179345	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/42.	4324243.cif
171491	2015-12-13	cif/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_systematic tag values in multiple entries in range 4.	4324243.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	4324243.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4324243.cif
40948	2012-03-09	../uploads/cif-deposit/cod/cif Adding structures of 4324243 via cif-deposit CGI script.	4324243.cif