Crystallography Open Database

Information card for entry 4505970

Preview

Coordinates	4505970.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H36 Al26 O114 S12
Calculated formula	C60 H36 Al26 O113.94 S12
Title of publication	Crystallization of Keggin-Type Polyaluminum Species by Supramolecular Interactions with Disulfonate Anions
Authors of publication	Abeysinghe, Samangi; Unruh, Daniel K.; Forbes, Tori Z.
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	4
Pages of publication	2044
a	15.6751 ± 0.0017 Å
b	17.9295 ± 0.0019 Å
c	19.711 ± 0.002 Å
α	111.216 ± 0.005°
β	112.494 ± 0.005°
γ	93.962 ± 0.005°
Cell volume	4630.7 ± 0.9 Å³
Cell temperature	190 ± 2 K
Ambient diffraction temperature	190 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.234
Residual factor for significantly intense reflections	0.1027
Weighted residual factors for significantly intense reflections	0.2619
Weighted residual factors for all reflections included in the refinement	0.293
Goodness-of-fit parameter for all reflections included in the refinement	0.958
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
179595 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/59.	4505970.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4505970.cif
57447	2012-05-18	cif/ Adding structures of 4505970 via cif-deposit CGI script.	4505970.cif