Crystallography Open Database

Information card for entry 4349793

Preview

Coordinates	4349793.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H79 Er4 N13 O25
Calculated formula	C60 H79 Er4 N13 O25
SMILES	[Er]123456([O]7[Er]89%10%11%12(Oc%13ccc(cc%13C=[N]%11N=C%11[O]8[Er]8%13%14%15([O]([Er]%16%17%18([O]1C(=N[N]5=Cc1c7ccc(c1)C)C(=[N]%17O)C)(Oc1ccc(cc1C=[N]%18N=C([O]2%16)C(=[N]6O)C)C)([O]%14C(=O)[O]4%10)([O]=CN(C)C)[OH]C)c1ccc(cc1C=[N]%15N=C([O]98)C(=[N]%12O)C)C)(OC(=CC(=[O]%13)C)C)[N](=C%11C)O)C)([OH2])[OH2])[O]=C(C)C=C(O3)C.OC.O
Title of publication	Luminescence and magnetocaloric effect of Ln4 clusters (Ln = Eu, Gd, Tb, Er) bridged by CO32− deriving from the spontaneous fixation of carbon dioxide in the atmosphere
Authors of publication	Chen, Hong-Man; Wang, Wen-Min; Li, Xiao-Qin; Chu, Xiao-Ya; Nie, Yao-Yao; Liu, Zhen; Huang, Shao-Xia; Shen, Hai-Yun; Cui, Jian-Zhong; Gao, Hong-Ling
Journal of publication	Inorganic Chemistry Frontiers
Year of publication	2018
Journal volume	5
Journal issue	2
Pages of publication	394
a	29.452 ± 0.002 Å
b	32.301 ± 0.002 Å
c	19.9402 ± 0.0015 Å
α	90°
β	127.72 ± 0.001°
γ	90°
Cell volume	15005.2 ± 1.8 Å³
Cell temperature	113.15 K
Ambient diffraction temperature	113.15 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0328
Residual factor for significantly intense reflections	0.0261
Weighted residual factors for significantly intense reflections	0.0609
Weighted residual factors for all reflections included in the refinement	0.0638
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
235837 (current)	2019-11-24	cif/ Adding structures of 4349791, 4349792, 4349793, 4349794 via cif-deposit CGI script.	4349793.cif