Crystallography Open Database

Information card for entry 7024027

Preview

Coordinates	7024027.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C68 H72 Fe2 N4 O5
Calculated formula	C68 H72 Fe2 N4 O5
SMILES	[Fe]12(O[Fe]34(Oc5c(C)cc(C)cc5C=[N]3[C@H](C)c3ccccc3)Oc3c(C)cc(C)cc3C=[N]4[C@H](C)c3ccccc3)(Oc3c(C)cc(C)cc3C=[N]1[C@H](C)c1ccccc1)Oc1c(C)cc(C)cc1C=[N]2[C@H](C)c1ccccc1
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	12.1688 ± 0.0005 Å
b	21.9511 ± 0.0004 Å
c	22.1026 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	5904 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
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	0.1374
Residual factor for significantly intense reflections	0.0884
Weighted residual factors for significantly intense reflections	0.1609
Weighted residual factors for all reflections included in the refinement	0.192
Goodness-of-fit parameter for all reflections included in the refinement	1.178
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.	7024027.cif
92037	2014-01-12	cif/ Adding structures of 7024027, 7024028, 7024029, 7024030, 7024031, 7024032, 7024033, 7024034, 7024035, 7024036 via cif-deposit CGI script.	7024027.cif