Crystallography Open Database

Information card for entry 1552267

Preview

Coordinates	1552267.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Er2C2@C2(43)-C90 Ni(OEP)
Chemical name	Er2C2@C2(43)-C90 Ni(OEP)
Formula	C140 H56 Er2 N4 Ni S0
Calculated formula	C140 H56 Er1.9998 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	24.4039 ± 0.0009 Å
b	17.9573 ± 0.0007 Å
c	18.9278 ± 0.0008 Å
α	90°
β	90.465 ± 0.001°
γ	90°
Cell volume	8294.4 ± 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	0.1297
Residual factor for significantly intense reflections	0.1059
Weighted residual factors for significantly intense reflections	0.2925
Weighted residual factors for all reflections included in the refinement	0.313
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation wavelength	0.82654 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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