Crystallography Open Database

Information card for entry 4508582

Preview

Coordinates	4508582.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H38 O10 S34
Calculated formula	C50 H38 O10 S34
Title of publication	Correlation between Metal‒Insulator Transition and Hydrogen-Bonding Network in the Organic Metal δ-(BEDT-TTF)4[2,6-Anthracene-bis(sulfonate)]·(H2O)4
Authors of publication	Camerel, Franck; Le Helloco, Guillaume; Guizouarn, Thierry; Jeannin, Olivier; Fourmigué, Marc; Frąckowiak, Arkadiusz; Olejniczak, Iwona; Świetlik, Roman; Marino, Andrea; Collet, Eric; Toupet, Loic; Auban-Senzier, Pascale; Canadell, Enric
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	11
Pages of publication	5135
a	14.8206 ± 0.0014 Å
b	13.3595 ± 0.0012 Å
c	18.0157 ± 0.0018 Å
α	90°
β	101.297 ± 0.003°
γ	90°
Cell volume	3497.9 ± 0.6 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.0754
Residual factor for significantly intense reflections	0.0652
Weighted residual factors for significantly intense reflections	0.1946
Weighted residual factors for all reflections included in the refinement	0.211
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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.	4508582.cif
91622	2013-12-13	cif/ Adding structures of 4508581, 4508582, 4508583, 4508584, 4508585, 4508586, 4508587, 4508588, 4508589, 4508590, 4508591 via cif-deposit CGI script.	4508582.cif