Crystallography Open Database

Information card for entry 4505971

Preview

Coordinates	4505971.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C80 H42 Al30 Cl2 O172 S16
Calculated formula	C80 H42 Al30 Cl2 O171.98 S16
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	18.5018 ± 0.0012 Å
b	18.5823 ± 0.0012 Å
c	19.7363 ± 0.0011 Å
α	63.414 ± 0.002°
β	63.64 ± 0.002°
γ	61.977 ± 0.002°
Cell volume	5116.4 ± 0.6 Å³
Cell temperature	210 ± 2 K
Ambient diffraction temperature	210 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1375
Residual factor for significantly intense reflections	0.0954
Weighted residual factors for significantly intense reflections	0.2513
Weighted residual factors for all reflections included in the refinement	0.2881
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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.	4505971.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4505971.cif
57449	2012-05-18	cif/ Adding structures of 4505971 via cif-deposit CGI script.	4505971.cif