Crystallography Open Database

Information card for entry 1516535

Preview

Coordinates	1516535.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H38 F6 Fe2 N6 O15 S2
Calculated formula	C32 H38 F6 Fe2 N6 O15 S2
SMILES	[Fe]1234(O[Fe]567(OC(=O)C[N]5(Cc5[n]7c(CCc7[n]4c(C[N]2(CC(=O)O1)Cc1[n]3cccc1)ccc7)ccc5)Cc1[n]6cccc1)[OH2])[OH2].S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.O.O
Title of publication	Roles of carboxylate donors in O‒O bond scission of peroxodi-iron(iii) to high-spin oxodi-iron(iv) with a new carboxylate-containing dinucleating ligand
Authors of publication	Kodera, Masahito; Tsuji, Tomokazu; Yasunaga, Tomohiro; Kawahara, Yuka; Hirano, Tomoya; Hitomi, Yutaka; Nomura, Takashi; Ogura, Takashi; Kobayashi, Yoshio; Sajith, P. K.; Shiota, Yoshihito; Yoshizawa, Kazunari
Journal of publication	Chemical Science
Year of publication	2014
Journal volume	5
Journal issue	6
Pages of publication	2282
a	11.5827 ± 0.0003 Å
b	13.4954 ± 0.0003 Å
c	14.5372 ± 0.0003 Å
α	114.729 ± 0.008°
β	99.954 ± 0.007°
γ	90.485 ± 0.006°
Cell volume	2024.6 ± 0.17 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0257
Weighted residual factors for all reflections included in the refinement	0.0814
Goodness-of-fit parameter for all reflections included in the refinement	1.098
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1516535.cif
116023	2014-06-06	cif/ Adding structures of 1516534, 1516535 via cif-deposit CGI script.	1516535.cif