Crystallography Open Database

Information card for entry 1508389

Preview

Coordinates	1508389.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C76 H56 Co2 N20 Na O4
Calculated formula	C76 H56 Co2 N20 Na O4
SMILES	[Co]123(n4c5=Nc6[n]3c(=Nc3n2c(N=c2[n]1c(N=c4c1c5cccc1)c1ccccc21)c1ccccc31)c1ccccc61)(C#N)C#N.[Co]123(n4c5=Nc6[n]3c(=Nc3n1c(N=c1[n]2c(N=c4c2c5cccc2)c2ccccc12)c1ccccc31)c1ccccc61)(C#N)C#N.[Na]([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	21.163 ± 0.004 Å
b	21.163 ± 0.004 Å
c	7.414 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	3320.5 ± 1.1 Å³
Cell temperature	273.1 K
Ambient diffraction temperature	273.1 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	0.0511
Weighted residual factors for all reflections included in the refinement	0.0939
Goodness-of-fit parameter for all reflections included in the refinement	1.11
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
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1508389.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508389.cif
68961	2012-11-27	cif/ Adding structures of 1508389 via cif-deposit CGI script.	1508389.cif