Crystallography Open Database

Information card for entry 7700285

Preview

Coordinates	7700285.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H61 Er O3
Calculated formula	C46 H61 Er O3
Title of publication	Design principle of half-sandwich type erbium single-ion magnets through crystal field engineering: a combined magnetic and electronic structure study.
Authors of publication	Meng, Yin-Shan; Yang, Mu-Wen; Xu, Ling; Xiong, Jin; Hu, Ji-Yun; Liu, Tao; Wang, Bing-Wu; Gao, Song
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2019
Journal volume	48
Journal issue	28
Pages of publication	10407 - 10411
a	12.4119 ± 0.0003 Å
b	16.2512 ± 0.0004 Å
c	20.0292 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	4040.06 ± 0.17 Å³
Cell temperature	180.01 ± 0.1 K
Ambient diffraction temperature	180.01 ± 0.1 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0387
Residual factor for significantly intense reflections	0.0281
Weighted residual factors for significantly intense reflections	0.0486
Weighted residual factors for all reflections included in the refinement	0.053
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
223774 (current)	2019-11-07	cif/ Updating files of 7700284, 7700285 Original log message: Adding full bibliography for 7700284--7700285.cif.	7700285.cif
216089	2019-06-19	cif/ Adding structures of 7700284, 7700285 via cif-deposit CGI script.	7700285.cif