Crystallography Open Database

Information card for entry 7117650

Preview

Coordinates	7117650.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51 H47 K2 N18 Ni2 O12
Calculated formula	C51 H38 K2 N18 Ni2 O12
SMILES	[Ni]12345[n]6ccncc6C(=O)N1c1cccc(c1)N1[Ni]67([n]8c(C1=O)cncc8)([n]1c(C(=O)N6c6cccc(c6)N3C(=O)c3cncc[n]23)cncc1)[n]1c(C(=O)N7c2cccc(c2)N5C(=O)c2cncc[n]42)cncc1.[K+].[K+].CO.CO.CO.O.O.O
Title of publication	Multielectron oxidation in a ferromagnetically coupled dinickel(II) triple mesocate
Authors of publication	Jesus Ferrando-Soria; Oscar Fabelo; Maria Castellano; Joan Cano; Stephen Fordham; Hong-Cai Zhou
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	13381
a	12.536 ± 0.003 Å
b	28.635 ± 0.006 Å
c	15.794 ± 0.003 Å
α	90°
β	91.53 ± 0.03°
γ	90°
Cell volume	5668 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.1039
Residual factor for significantly intense reflections	0.075
Weighted residual factors for significantly intense reflections	0.217
Weighted residual factors for all reflections included in the refinement	0.2414
Goodness-of-fit parameter for all reflections included in the refinement	1.061
Diffraction radiation probe	x-ray
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7117650.cif
153731	2015-08-27	cif/ Adding structures of 7117650 via cif-deposit CGI script.	7117650.cif