Crystallography Open Database

Information card for entry 7101578

Preview

Coordinates	7101578.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H45 Fe N O15 S40
Calculated formula	C72 H45 Fe N O15 S40
SMILES	C1CSC2=C(S1)SC(S2)=C1SC2=C(S1)SCCS2.C1CSC2=C(S1)SC(S2)=C1SC2=C(S1)SCCS2.C1CSC2=C(S1)SC(S2)=C1SC2=C(S1)SCCS2.C1CSC2=C(S1)SC(S2)=C1SC2=C(S1)SCCS2.C1CSC2=C(S1)SC(=C1SC3=C(S1)SCCS3)S2.[Fe]123(OC4=C(C(=O)C(=O)C4=O)O1)(OC1=C(C(=O)C(=O)C1=O)O2)OC1=C(C(=O)C(=O)C1=O)O3.c1(ccccc1)C#N
Title of publication	A chirality-induced alpha phase and a novel molecular magnetic metal in the BEDT-TTF/ tris(croconate)ferrate(III) hybrid molecular system
Authors of publication	C.Gomez Garcia; E.Canadell; E.Coronado; S.Curreli; P.Deplano; C.Faulmann; C.Gimemez-Saiz; M.L.Mercuri; L.Pilia; A.Serpe
Journal of publication	Chemical Communications
Year of publication	2006
Journal issue	47
a	19.591 ± 0.002 Å
b	19.395 ± 0.002 Å
c	12.9581 ± 0.0012 Å
α	103.194 ± 0.011°
β	102.859 ± 0.011°
γ	73.68 ± 0.01°
Cell volume	4534.1 ± 0.8 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 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	0.2029
Residual factor for significantly intense reflections	0.0528
Weighted residual factors for significantly intense reflections	0.0745
Weighted residual factors for all reflections included in the refinement	0.1119
Goodness-of-fit parameter for all reflections included in the refinement	0.682
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
180117 (current)	2016-03-26	cif/7/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/10/15.	7101578.cif
130149	2015-01-27	cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command.	7101578.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7101578.cif
91955	2013-12-31	cod/ (saulius@koala.ibt.lt) Removing '_journal_page_first ?' data items from a bunch of COD CIFs so that the quastion mark does not appear in the COD SQL tables as a page number.	7101578.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7101578.cif
31984	2012-01-04	cif/ Changing data item '_diffrn_standards_decay_% negligible' to '_diffrn_standards_decay_% 0'.	7101578.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	7101578.cif
271	2008-03-15	Adding CIF files from the Chem-Comm-2006-20_48/ deposion.	7101578.cif