Crystallography Open Database

Information card for entry 1560717

Preview

Coordinates	1560717.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17.5 H29 N9 Ni O0.5 S2
Calculated formula	C17.5 H29 N9 Ni O0.5 S2
SMILES	c1c[nH]c2C[NH]3CCC[N]4(CCC[NH]5Cc6[n](cc[nH]6)[Ni]345([n]12)N=C=S)C.CO.C(#N)[S-]
Title of publication	Chemical tuning of spin clock transitions in molecular monomers based on nuclear spin-free Ni(ii)
Authors of publication	Rubín-Osanz, Marcos; Lambert, François; Shao, Feng; Rivière, Eric; Guillot, Régis; Suaud, Nicolas; Guihéry, Nathalie; Zueco, David; Barra, Anne-Laure; Mallah, Talal; Luis, Fernando
Journal of publication	Chemical Science
Year of publication	2021
Journal volume	12
Journal issue	14
Pages of publication	5123 - 5133
a	14.8018 ± 0.0004 Å
b	16.4349 ± 0.0004 Å
c	19.1348 ± 0.0005 Å
α	90°
β	102.494 ± 0.001°
γ	90°
Cell volume	4544.6 ± 0.2 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0487
Residual factor for significantly intense reflections	0.0368
Weighted residual factors for significantly intense reflections	0.0975
Weighted residual factors for all reflections included in the refinement	0.1085
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
275434 (current)	2022-05-16	cif/1 Fixing some Z values and formulae	1560717.cif
265923	2021-06-05	cif/ Updating files of 1560717 Original log message: Adding full bibliography for 1560717.cif.	1560717.cif
262315	2021-02-28	cif/ Adding structures of 1560717 via cif-deposit CGI script.	1560717.cif