Crystallography Open Database

Information card for entry 8000452

Preview

Coordinates	8000452.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H0 Mn2 N22 O8
Calculated formula	C44 Mn2 N22 O8
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	11.5389 ± 0.0005 Å
b	11.5389 ± 0.0005 Å
c	17.7377 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	2361.7 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	140
Hermann-Mauguin space group symbol	I 4/m c m
Hall space group symbol	-I 4 2c
Residual factor for all reflections	0.1396
Residual factor for significantly intense reflections	0.1296
Weighted residual factors for significantly intense reflections	0.2698
Weighted residual factors for all reflections included in the refinement	0.2719
Goodness-of-fit parameter for all reflections included in the refinement	1.097
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.	8000452.cif
256318	2020-09-11	cif/ Adding structures of 8000452 via cif-deposit CGI script.	8000452.cif