Crystallography Open Database

Information card for entry 7045103

Preview

Coordinates	7045103.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H28 Co N22 O2
Calculated formula	C42 H28 Co N22 O2
SMILES	C(=C(C#N)C#N)(C#N)[C-](C#N)C#N.[OH]([Co]12([n]3c(c4[n]1nc(c1ncccc1)n4N)cccc3)([OH]C)[n]1c(c3cccc[n]23)n(c(c2ccccn2)n1)N)C.C(=C(C#N)C#N)(C#N)[C-](C#N)C#N
Title of publication	Effect of linear and non-linear pseudohalides on the structural and magnetic properties of Co(ii) hexacoordinate single-molecule magnets.
Authors of publication	Váhovská, L; Vitushkina, S.; Potočňák, I; Trávníček, Z; Herchel, R.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2018
Journal volume	47
Journal issue	5
Pages of publication	1498 - 1512
a	7.1594 ± 0.0002 Å
b	12.3043 ± 0.0004 Å
c	12.9843 ± 0.0004 Å
α	71.278 ± 0.003°
β	75.397 ± 0.002°
γ	83.503 ± 0.002°
Cell volume	1047.64 ± 0.06 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0372
Residual factor for significantly intense reflections	0.0312
Weighted residual factors for significantly intense reflections	0.0732
Weighted residual factors for all reflections included in the refinement	0.0764
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
229473 (current)	2019-11-17	cif/ Updating files of 7045101, 7045102, 7045103, 7045104, 7045105, 7045106 Original log message: Adding full bibliography for 7045101--7045106.cif.	7045103.cif
204387	2017-12-20	cif/ Adding structures of 7045101, 7045102, 7045103, 7045104, 7045105, 7045106 via cif-deposit CGI script.	7045103.cif