Crystallography Open Database

Information card for entry 8000451

Preview

Coordinates	8000451.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H64 Mn4 N40 O12
Calculated formula	C72 H64 Mn4 N40 O12
Title of publication	A Three-Dimensional Molecular Perovskite Ferroelastic with Two-Step Switching of Quadratic Nonlinear Optical Properties Tuned by Molecular Chiral Design.
Authors of publication	Liu, Zhi-Bo; He, Lei; Shi, Ping-Ping; Ye, Qiong; Fu, Da-Wei
Journal of publication	The journal of physical chemistry letters
Year of publication	2020
Journal volume	11
Journal issue	19
Pages of publication	7960 - 7965
a	16.1196 ± 0.0003 Å
b	16.1196 ± 0.0003 Å
c	17.5219 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	4552.9 ± 0.2 Å³
Cell temperature	143 ± 2 K
Ambient diffraction temperature	143 ± 2 K
Number of distinct elements	5
Space group number	114
Hermann-Mauguin space group symbol	P -4 21 c
Hall space group symbol	P -4 2n
Residual factor for all reflections	0.1414
Residual factor for significantly intense reflections	0.126
Weighted residual factors for significantly intense reflections	0.2778
Weighted residual factors for all reflections included in the refinement	0.2839
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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
257161 (current)	2020-10-04	cif/ Updating files of 8000451, 8000452, 8000453, 8000454, 8000455 Original log message: Adding full bibliography for 8000451--8000455.cif.	8000451.cif
256317	2020-09-11	cif/ Adding structures of 8000451 via cif-deposit CGI script.	8000451.cif