Crystallography Open Database

Information card for entry 7703151

Preview

Coordinates	7703151.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H72 Cu10 Fe2 N34 Nd2 O52
Calculated formula	C30 H72 Cu10 Fe2 N34 Nd2 O52
SMILES	[Cu]1234[O]5[Nd]678([O]9[Cu]%10(OC(=[N]39)C[NH2]2)([OH2])[NH2]CC2=[N]%10[O]6[Cu]3(O2)(ON(=O)=O)[NH2]CC2=[N]3[O]7[Cu]3(O2)([OH2])[NH2]CC2O[Cu]6([O]8[N]3=2)([OH2])[NH2]CC(=[N]56)O1)([OH2])([OH2])([OH2])[N]#C[Fe](C#[N][Cu]123[O]5[Nd]678([O]9[Cu]%10(OC(=[N]39)C[NH2]2)([OH2])[NH2]CC2=[N]%10[O]6[Cu]3(O2)(ON(=O)=O)[NH2]CC2=[N]3[O]7[Cu]3(O2)([OH2])[NH2]CC2O[Cu]6([O]8[N]3=2)([OH2])[NH2]CC(=[N]56)O1)([OH2])([OH2])([OH2])[N]#C[Fe](C#[N]4)(C#N)(C#N)(C#N)N=O)(C#N)(C#N)(C#N)N=O.O.O.O.O.O.O.O.O.O.O.O.O
Title of publication	Investigating the effect of lanthanide radius and diamagnetic linkers on the framework of metallacrown complexes.
Authors of publication	Yang, Hua; Meng, Yan-Xia; Tian, Hai-Quan; Li, Da-Cheng; Zeng, Su-Yuan; Song, You; Dou, Jian-Min
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2020
Journal volume	49
Journal issue	6
Pages of publication	1955 - 1962
a	10.4494 ± 0.0004 Å
b	13.3443 ± 0.0007 Å
c	16.2694 ± 0.0007 Å
α	72.74 ± 0.004°
β	86.532 ± 0.003°
γ	74.166 ± 0.004°
Cell volume	2083.72 ± 0.17 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0884
Residual factor for significantly intense reflections	0.0558
Weighted residual factors for significantly intense reflections	0.1182
Weighted residual factors for all reflections included in the refinement	0.1402
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
248957 (current)	2020-03-05	cif/ Updating files of 7703149, 7703150, 7703151, 7703152, 7703153, 7703154, 7703155, 7703156 Original log message: Adding full bibliography for 7703149--7703156.cif.	7703151.cif
246462	2020-01-03	cif/ Adding structures of 7703149, 7703150, 7703151, 7703152, 7703153, 7703154, 7703155, 7703156 via cif-deposit CGI script.	7703151.cif