Crystallography Open Database

Information card for entry 1513716

Preview

Coordinates	1513716.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H48 Cu6 N12 O6
Calculated formula	C30 H48 Cu6 N12 O6
SMILES	[Cu]123[OH][Cu]4([OH][Cu]5([OH][Cu]6([OH][Cu]7([OH][Cu]([OH]1)([n]1n7c(cc1C)C)n1[n]3c(cc1C)C)[n]1n6c(cc1C)C)[n]1n5c(cc1C)C)[n]1n4c(cc1C)C)[n]1n2c(cc1C)C
Title of publication	Structural re-arrangement in two hexanuclear CuII complexes: from a spin frustrated trigonal prism to a strongly coupled antiferromagnetic soluble ring complex with a porous tubular structure
Authors of publication	Cañon-Mancisidor, Walter; Gómez-García, Carlos J.; Espallargas, Guillermo Mínguez; Vega, Andres; Spodine, Evgenia; Venegas-Yazigi, Diego; Coronado, Eugenio
Journal of publication	Chemical Science
Year of publication	2014
Journal volume	5
Journal issue	1
Pages of publication	324
a	19.8969 ± 0.0003 Å
b	19.8969 ± 0.0003 Å
c	9.9518 ± 0.0003 Å
α	90°
β	90°
γ	120°
Cell volume	3411.95 ± 0.13 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0748
Residual factor for significantly intense reflections	0.0662
Weighted residual factors for significantly intense reflections	0.1915
Weighted residual factors for all reflections included in the refinement	0.2006
Goodness-of-fit parameter for all reflections included in the refinement	1.088
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1513716.cif
105115	2014-03-11	cif/ Adding structures of 1513713, 1513714, 1513715, 1513716 via cif-deposit CGI script.	1513716.cif