Crystallography Open Database

Information card for entry 7061628

Preview

Coordinates	7061628.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 O4 Re
Calculated formula	C14 O4 Re
Title of publication	Two quasi-spherical molecules [1,4-diazabicyclo(3.2.2)nonane]X (X = ClO4, ReO4) exhibit switchable phase transition, dielectric and second-harmonic-generation properties
Authors of publication	You, Xiuli; Rao, Wenjun; Han, Keke; Wang, Lingyu; Zhang, Mengxia; Wei, Zhenhong
Journal of publication	New Journal of Chemistry
Year of publication	2022
Journal volume	46
Journal issue	30
Pages of publication	14404 - 14409
a	6.8907 ± 0.0005 Å
b	6.8907 ± 0.0005 Å
c	5.8523 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	277.88 ± 0.06 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	413 ± 2 K
Number of distinct elements	3
Space group number	111
Hermann-Mauguin space group symbol	P -4 2 m
Hall space group symbol	P -4 2
Residual factor for all reflections	0.0591
Residual factor for significantly intense reflections	0.0417
Weighted residual factors for significantly intense reflections	0.1025
Weighted residual factors for all reflections included in the refinement	0.1081
Goodness-of-fit parameter for all reflections included in the refinement	1.325
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
277133 (current)	2022-08-06	cif/ Updating files of 7061626, 7061627, 7061628, 7061629 Original log message: Adding full bibliography for 7061626--7061629.cif.	7061628.cif
276421	2022-06-30	cif/ Adding structures of 7061626, 7061627, 7061628, 7061629 via cif-deposit CGI script.	7061628.cif