Crystallography Open Database

Information card for entry 7716117

Preview

Coordinates	7716117.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H34 Co F12 N6 P2 S2
Calculated formula	C44 H34 Co F12 N6 P2 S2
SMILES	[Co]1234([n]5ccccc5c5[n]1c(cc(c5)c1ccc(SC)cc1)c1[n]2cccc1)[n]1ccccc1c1[n]3c(cc(c1)c1ccc(SC)cc1)c1[n]4cccc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
Title of publication	Thermodynamics of spin crossover in a bis(terpyridine) cobalt(II) complex featuring a thioether functionality.
Authors of publication	Ferraz Lobato, Lúcio; Ciattini, Samuele; Gallo, Angelo; Allão Cassaro, Rafael A; Sorace, Lorenzo; Poneti, Giordano
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2024
Journal volume	53
Journal issue	23
Pages of publication	9933 - 9941
a	18.3621 ± 0.0015 Å
b	15.4938 ± 0.0011 Å
c	15.9852 ± 0.0012 Å
α	90°
β	107.896 ± 0.003°
γ	90°
Cell volume	4327.7 ± 0.6 Å³
Cell temperature	99 ± 2 K
Ambient diffraction temperature	99 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.062
Residual factor for significantly intense reflections	0.0449
Weighted residual factors for significantly intense reflections	0.1113
Weighted residual factors for all reflections included in the refinement	0.1235
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
293125 (current)	2024-07-05	cif/ Updating files of 7716117 Original log message: Adding full bibliography for 7716117.cif.	7716117.cif
291974	2024-05-22	cif/ Adding structures of 7716117 via cif-deposit CGI script.	7716117.cif