Crystallography Open Database

Information card for entry 1570269

Preview

Coordinates	1570269.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Cd5P2Br4
Formula	Br4 Cd5 P2
Calculated formula	Br4 Cd5 P2
Title of publication	The first polyanion-substitution-driven centrosymmetric-to-noncentrosymmetric structural transformation realizing an excellent nonlinear optical supramolecule [Cd<sub>4</sub>P<sub>2</sub>][CdBr<sub>4</sub>].
Authors of publication	Qiu, Zhi-Xin; Zheng, Zhe-Xiong; Jiang, Xiao-Ming; Liu, Bin-Wen; Guo, Guo-Cong
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	46
Pages of publication	13568 - 13573
a	12.1965 ± 0.0008 Å
b	13.6691 ± 0.001 Å
c	7.7077 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1284.99 ± 0.17 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0479
Residual factor for significantly intense reflections	0.0451
Weighted residual factors for significantly intense reflections	0.132
Weighted residual factors for all reflections included in the refinement	0.1338
Goodness-of-fit parameter for all reflections included in the refinement	0.999
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
288739 (current)	2024-01-06	cif/ Updating files of 1570268, 1570269 Original log message: Adding full bibliography for 1570268--1570269.cif.	1570269.cif
287445	2023-11-07	cif/ Adding structures of 1570268, 1570269 via cif-deposit CGI script.	1570269.cif