Crystallography Open Database

Information card for entry 1566029

Preview

Coordinates	1566029.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H36 Fe2 N2 O7 P2
Calculated formula	C29 H36 Fe2 N2 O7 P2
SMILES	[Fe]1([P](Cc2[n]1c1nc(ccc1cc2)C[P]([Fe](C#[O])(C#[O])(C#[O])C#[O])(C(C)C)C(C)C)(C(C)C)C(C)C)(C#[O])(C#[O])C#[O]
Title of publication	Combining Metal‐Metal Cooperativity, Metal‐Ligand Cooperativity and Chemical Non‐Innocence in Diiron Carbonyl Complexes
Authors of publication	van Beek, Cody; van Leest, Nicolaas P.; Lutz, Martin; de Vos, Sander D.; Klein Gebbink, Robertus J.M.; de Bruin, Bas; Broere, Daniel L. J.
Journal of publication	Chemical Science
Year of publication	2022
a	9.17932 ± 0.00018 Å
b	13.979 ± 0.0003 Å
c	14.4063 ± 0.0003 Å
α	113.213 ± 0.001°
β	106.029 ± 0.001°
γ	94.152 ± 0.001°
Cell volume	1598.14 ± 0.06 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0298
Residual factor for significantly intense reflections	0.024
Weighted residual factors for significantly intense reflections	0.0654
Weighted residual factors for all reflections included in the refinement	0.068
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
272109 (current)	2022-01-19	cif/ Adding structures of 1566029, 1566030, 1566031, 1566032 via cif-deposit CGI script.	1566029.cif