Crystallography Open Database

Information card for entry 7112258

Preview

Coordinates	7112258.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H46 Co2 O3 P2
Calculated formula	C39 H46 Co2 O3 P2
SMILES	[Co]12345([Co]678([P](c9c(C%108[CH]3=[CH]4C2(c2c([P]1(C(C)C)C(C)C)cccc2)[CH]6=[CH]7%10)cccc9)(C(C)C)C(C)C)(C5=O)C#[O])C#[O].c1ccccc1
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	10.0645 ± 0.0004 Å
b	11.1061 ± 0.0005 Å
c	32.262 ± 0.0014 Å
α	90°
β	91.975 ± 0.002°
γ	90°
Cell volume	3604 ± 0.3 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0685
Residual factor for significantly intense reflections	0.0373
Weighted residual factors for significantly intense reflections	0.0624
Weighted residual factors for all reflections included in the refinement	0.065
Goodness-of-fit parameter for all reflections included in the refinement	1.517
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
211332 (current)	2018-10-05	cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter.	7112258.cif
180236	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.	7112258.cif
108980	2014-04-07	cif/ Adding structures of 7112257, 7112258, 7112259, 7112260 via cif-deposit CGI script.	7112258.cif