Crystallography Open Database

Information card for entry 1552268

Preview

Coordinates	1552268.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Er2C2@C1-C90 Ni(OEP)
Chemical name	Er2C2@C1-C90 Ni(OEP)
Formula	C304 H144 Er4 N12 Ni3 S0
Calculated formula	C303 H144 Er4.0002 N12 Ni3
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	24.7746 ± 0.0008 Å
b	17.6929 ± 0.0006 Å
c	23.2522 ± 0.0007 Å
α	90°
β	103.045 ± 0.001°
γ	90°
Cell volume	9929.2 ± 0.6 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	0.0958
Residual factor for significantly intense reflections	0.0776
Weighted residual factors for significantly intense reflections	0.2297
Weighted residual factors for all reflections included in the refinement	0.2556
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation wavelength	0.82654 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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