Crystallography Open Database

Information card for entry 1508388

Preview

Coordinates	1508388.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C76 H56 Co2 K N20 O4
Calculated formula	C76 H56 Co2 K N20 O4
SMILES	[Co]123([n]4c5N=c6n2c(=Nc2[n]1c(=Nc1n3c(N=c4c3ccccc53)c3c1cccc3)c1c2cccc1)c1c6cccc1)(C#N)C#N.[Co]123([n]4c5N=c6n2c(=Nc2[n]1c(=Nc1n3c(N=c4c3ccccc53)c3c1cccc3)c1c2cccc1)c1c6cccc1)(C#N)C#N.[K]([OH]CC)([OH]CC)([OH]CC)[OH]CC
Title of publication	Metallic one-dimensional conductors composed of axially ligated (phthalocyanato)CoIII with supramolecular cations of A(EtOH)4 (A = Na and K)
Authors of publication	Tanaka, Yasuhiro; Ishikawa, Manabu; Watanabe, Naoko; Takahashi, Yukihiro; Naito, Toshio; Inabe, Tamotsu
Journal of publication	Crystals
Year of publication	2012
Journal volume	2
Journal issue	3
Pages of publication	946 - 957
a	21.37 ± 0.002 Å
b	21.37 ± 0.002 Å
c	7.4607 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	3407.1 ± 0.6 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	6
Space group number	86
Hermann-Mauguin space group symbol	P 42/n :2
Hall space group symbol	-P 4bc
Residual factor for significantly intense reflections	0.0467
Weighted residual factors for all reflections included in the refinement	0.1232
Goodness-of-fit parameter for all reflections included in the refinement	1.013
Diffraction radiation wavelength	0.71075 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.	1508388.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508388.cif
68960	2012-11-27	cif/ Adding structures of 1508388 via cif-deposit CGI script.	1508388.cif