Crystallography Open Database

Information card for entry 7062481

Preview

Coordinates	7062481.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H90 N4 O24 P2 Ti6
Calculated formula	C56 H90 N4 O24 P2 Ti6
Title of publication	Ligand-directed structure evolution from a titanium-oxo cluster to coordination capsule and one-dimensional coordination polymer based on {Ti3O} units
Authors of publication	Meng, Min; Liao, Lingrong; Zheng, Qi; Xuan, Weimin
Journal of publication	New Journal of Chemistry
Year of publication	2023
Journal volume	47
Journal issue	23
Pages of publication	11312 - 11317
a	9.8651 ± 0.0005 Å
b	20.8697 ± 0.0009 Å
c	17.8564 ± 0.0008 Å
α	90°
β	105.759 ± 0.002°
γ	90°
Cell volume	3538.1 ± 0.3 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0442
Residual factor for significantly intense reflections	0.0362
Weighted residual factors for significantly intense reflections	0.0938
Weighted residual factors for all reflections included in the refinement	0.1012
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
284948 (current)	2023-07-05	cif/ Updating files of 7062479, 7062480, 7062481, 7062482 Original log message: Adding full bibliography for 7062479--7062482.cif.	7062481.cif
283705	2023-05-12	cif/ Adding structures of 7062479, 7062480, 7062481, 7062482 via cif-deposit CGI script.	7062481.cif