Crystallography Open Database

Information card for entry 1551822

Preview

Coordinates	1551822.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Er3N@Cs-C84 Ni(OEP)
Chemical name	Er3N@Cs-C84 Ni(OEP)
Formula	C131.05 H54.85 Er3 N5 Ni S0.38
Calculated formula	C131.05 H54.86 Er3.0001 N5 Ni1.08 S0.38
Title of publication	Crystallographic characterization of Er<sub>3</sub>N@C<sub>2n</sub> (2n = 80, 82, 84, 88): the importance of a planar Er<sub>3</sub>N cluster.
Authors of publication	Hu, Shuaifeng; Zhao, Pei; Shen, Wangqiang; Yu, Pengyuan; Huang, Wenhuan; Ehara, Masahiro; Xie, Yunpeng; Akasaka, Takeshi; Lu, Xing
Journal of publication	Nanoscale
Year of publication	2019
Journal volume	11
Journal issue	28
Pages of publication	13415 - 13422
a	14.5795 ± 0.0002 Å
b	14.9763 ± 0.0002 Å
c	19.7722 ± 0.0003 Å
α	84.96 ± 0.001°
β	89.147 ± 0.001°
γ	62.37°
Cell volume	3808.45 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0767
Residual factor for significantly intense reflections	0.0743
Weighted residual factors for significantly intense reflections	0.1892
Weighted residual factors for all reflections included in the refinement	0.1913
Goodness-of-fit parameter for all reflections included in the refinement	1.019
Diffraction radiation wavelength	0.6525 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
224655 (current)	2019-11-08	cif/ Updating files of 1551818, 1551819, 1551820, 1551821, 1551822 Original log message: Adding full bibliography for 1551818--1551822.cif.	1551822.cif
216438	2019-06-21	cif/ Adding structures of 1551818, 1551819, 1551820, 1551821, 1551822 via cif-deposit CGI script.	1551822.cif