Crystallography Open Database

Information card for entry 7703153

Preview

Coordinates	7703153.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H72 Cu10 Fe2 N34 O52 Pr2
Calculated formula	C30 H72 Cu10 Fe2 N34 O52 Pr2
SMILES	[Cu]1234[O]5[Pr]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[Pr]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	10.5279 ± 0.0008 Å
b	13.3813 ± 0.0011 Å
c	16.3388 ± 0.0013 Å
α	73.408 ± 0.001°
β	86.798 ± 0.002°
γ	73.741 ± 0.001°
Cell volume	2117 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0775
Residual factor for significantly intense reflections	0.0471
Weighted residual factors for significantly intense reflections	0.1149
Weighted residual factors for all reflections included in the refinement	0.1332
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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.	7703153.cif
246462	2020-01-03	cif/ Adding structures of 7703149, 7703150, 7703151, 7703152, 7703153, 7703154, 7703155, 7703156 via cif-deposit CGI script.	7703153.cif