Crystallography Open Database

Information card for entry 7024028

Preview

Coordinates	7024028.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C61 H54 Cl2 Fe2 N8 O13
Calculated formula	C61 H54 Cl2 Fe2 N8 O13
SMILES	[Fe]12(O[Fe]34(Oc5ccc(N(=O)=O)cc5C=[N]3[C@H](C)c3ccccc3)Oc3ccc(cc3C=[N]4[C@@H](c3ccccc3)C)N(=O)=O)(Oc3ccc(cc3C=[N]1[C@H](C)c1ccccc1)N(=O)=O)Oc1ccc(N(=O)=O)cc1C=[N]2[C@H](C)c1ccccc1.ClCCl
Title of publication	Chirality and diastereoselection in the mu-oxo diiron complexes L(2)Fe-O-FeL(2) (L = bidentate salicylaldiminato).
Authors of publication	Becker, Jan M.; Barker, James; Clarkson, Guy J.; van Gorkum, Remy; Johal, Gursharon K.; Walton, Richard I.; Scott, Peter
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2010
Journal volume	39
Journal issue	9
Pages of publication	2309 - 2326
a	10.8389 ± 0.0008 Å
b	11.0719 ± 0.0009 Å
c	49.761 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	5971.7 ± 0.8 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0361
Residual factor for significantly intense reflections	0.0327
Weighted residual factors for significantly intense reflections	0.0729
Weighted residual factors for all reflections included in the refinement	0.0747
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
179945 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/40.	7024028.cif
92037	2014-01-12	cif/ Adding structures of 7024027, 7024028, 7024029, 7024030, 7024031, 7024032, 7024033, 7024034, 7024035, 7024036 via cif-deposit CGI script.	7024028.cif