Crystallography Open Database

Information card for entry 7709235

Preview

Coordinates	7709235.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H46 La N3 Ni3 O33
Calculated formula	C38 H46 La N3 Ni3 O33
SMILES	[La]123456([O]7[Ni]89([O]1c1c(C=[O]9)c9c(c%10c1[O]4[Ni]1([O]3c3c4[O]5[Ni]5([O]2c2c7c(C=[O]8)c7c(c2C=[O]5)cccc7)([O]=Cc4c2c(c3C=[O]1)cccc2)([OH2])[OH2])([O]=C%10)([OH2])[OH2])cccc9)([OH]C)[OH2])(ON(=[O]6)=O)(ON(=O)=O)[OH2].OC.O.O.[O-]N(=O)=O.O.O
Title of publication	Self-assembly of non-macrocyclic triangular Ni<sub>3</sub>Ln clusters.
Authors of publication	Dais, Tyson N.; Takano, Rina; Ishida, Takayuki; Plieger, Paul G.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2022
Journal volume	51
Journal issue	4
Pages of publication	1446 - 1453
a	10.4295 ± 0.0008 Å
b	19.2819 ± 0.0015 Å
c	24.0313 ± 0.0018 Å
α	90°
β	102.277 ± 0.003°
γ	90°
Cell volume	4722.2 ± 0.6 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0607
Residual factor for significantly intense reflections	0.058
Weighted residual factors for significantly intense reflections	0.1659
Weighted residual factors for all reflections included in the refinement	0.1719
Goodness-of-fit parameter for all reflections included in the refinement	1.081
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
272692 (current)	2022-02-04	cif/ Updating files of 7709235, 7709236, 7709237, 7709238 Original log message: Adding full bibliography for 7709235--7709238.cif.	7709235.cif
271823	2022-01-06	cif/ Adding structures of 7709235, 7709236, 7709237, 7709238 via cif-deposit CGI script.	7709235.cif