Crystallography Open Database

Information card for entry 1552269

Preview

Coordinates	1552269.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Er2C2@C2-C90 Ni(OEP)
Chemical name	Er2C2@C2-C90 Ni(OEP)
Formula	C134 H50 Er2 N4 Ni S0
Calculated formula	C134 H50 Er2 N4 Ni
Title of publication	Crystallographic characterization of Er<sub>2</sub>C<sub>2</sub>@C<sub>2</sub>(43)-C<sub>90</sub>, Er<sub>2</sub>C<sub>2</sub>@C<sub>2</sub>(40)-C<sub>90</sub>, Er<sub>2</sub>C<sub>2</sub>@C<sub>2</sub>(44)-C<sub>90</sub>, and Er<sub>2</sub>C<sub>2</sub>@C<sub>1</sub>(21)-C<sub>90</sub>: the role of cage-shape on cluster configuration.
Authors of publication	Hu, Shuaifeng; Shen, Wangqiang; Zhao, Pei; Xu, Ting; Slanina, Zdeněk; Ehara, Masahiro; Zhao, Xiang; Xie, Yunpeng; Akasaka, Takeshi; Lu, Xing
Journal of publication	Nanoscale
Year of publication	2019
Journal volume	11
Journal issue	37
Pages of publication	17319 - 17326
a	24.2849 ± 0.0017 Å
b	18.2618 ± 0.0013 Å
c	18.5731 ± 0.0013 Å
α	90°
β	91.612 ± 0.003°
γ	90°
Cell volume	8233.6 ± 1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	12
Hermann-Mauguin space group symbol	C 1 2/m 1
Hall space group symbol	-C 2y
Residual factor for all reflections	0.12
Residual factor for significantly intense reflections	0.1084
Weighted residual factors for significantly intense reflections	0.3211
Weighted residual factors for all reflections included in the refinement	0.3296
Goodness-of-fit parameter for all reflections included in the refinement	1.121
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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