Crystallography Open Database

Information card for entry 4328039

Preview

Coordinates	4328039.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H40 Br Fe O13 S32
Calculated formula	C52 H37 Br Fe O13 S32
Title of publication	The Series of Molecular Conductors and Superconductors ET4[AFe(C2O4)3].PhX (ET = bis(ethylenedithio)tetrathiafulvalene; (C2O4)2-= oxalate; A+= H3O+, K+; X = F, Cl, Br, and I): Influence of the Halobenzene Guest Molecules on the Crystal Structure and Superconducting Properties
Authors of publication	Eugenio Coronado; Simona Curreli; Carlos Giménez-Saiz; Carlos J. Gómez-García
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	1111 - 1126
a	10.25554 ± 0.00017 Å
b	11.16966 ± 0.00018 Å
c	35.1997 ± 0.0005 Å
α	89.1001 ± 0.0012°
β	86.3083 ± 0.0012°
γ	62.7251 ± 0.0016°
Cell volume	3575.98 ± 0.11 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.1915
Residual factor for significantly intense reflections	0.1884
Weighted residual factors for significantly intense reflections	0.4307
Weighted residual factors for all reflections included in the refinement	0.4318
Goodness-of-fit parameter for all reflections included in the refinement	1.155
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
179383 (current)	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 4/32/80.	4328039.cif
76983	2013-03-22	cif/ Adding structures of 4328039 via cif-deposit CGI script.	4328039.cif