Crystallography Open Database

Information card for entry 7112260

Preview

Coordinates	7112260.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H40 Ni2 O3 P2
Calculated formula	C33 H40 Ni2 O3 P2
SMILES	[Ni]1234([Ni]56([P](c7ccccc7[C]75[CH]3=[CH]2C(=C[CH]6=7)c2c([P]1(C(C)C)C(C)C)cccc2)(C(C)C)C(C)C)(C4=O)C#[O])C#[O]
Title of publication	Arene non-innocence in dinuclear complexes of Fe, Co, and Ni supported by a para-terphenyl diphosphine
Authors of publication	Kyle T. Horak; Alexandra Velian; Michael W. Day; Theodor Agapie
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	4427
a	14.1146 ± 0.0004 Å
b	15.1785 ± 0.0004 Å
c	15.6 ± 0.0004 Å
α	90°
β	115.38 ± 0.0011°
γ	90°
Cell volume	3019.56 ± 0.14 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0409
Residual factor for significantly intense reflections	0.0321
Weighted residual factors for significantly intense reflections	0.109
Weighted residual factors for all reflections included in the refinement	0.1222
Goodness-of-fit parameter for all reflections included in the refinement	0.983
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
180236 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/22.	7112260.cif
108980	2014-04-07	cif/ Adding structures of 7112257, 7112258, 7112259, 7112260 via cif-deposit CGI script.	7112260.cif