Crystallography Open Database

Information card for entry 1552270

Preview

Coordinates	1552270.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Er2C2@C2-C90 Ni(OEP)
Chemical name	Er2C2@C2-C90 Ni(OEP)
Formula	C128 H44 Er2 N4 Ni S0
Calculated formula	C128 H44 Er1.9992 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	24.3837 ± 0.0006 Å
b	17.8891 ± 0.0005 Å
c	18.9805 ± 0.0005 Å
α	90°
β	90.101 ± 0.001°
γ	90°
Cell volume	8279.3 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.1293
Residual factor for significantly intense reflections	0.1131
Weighted residual factors for significantly intense reflections	0.2817
Weighted residual factors for all reflections included in the refinement	0.2965
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation wavelength	0.82654 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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