Crystallography Open Database

Information card for entry 7062480

Preview

Coordinates	7062480.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H45 N2 O12 P Ti3
Calculated formula	C28 H45 N2 O12 P Ti3
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	12.0582 ± 0.0006 Å
b	12.1208 ± 0.0007 Å
c	14.345 ± 0.0009 Å
α	112.778 ± 0.002°
β	94.618 ± 0.002°
γ	110.303 ± 0.002°
Cell volume	1756.13 ± 0.18 Å³
Cell temperature	149.98 K
Ambient diffraction temperature	149.98 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0376
Residual factor for significantly intense reflections	0.0328
Weighted residual factors for significantly intense reflections	0.0893
Weighted residual factors for all reflections included in the refinement	0.0932
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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.	7062480.cif
283705	2023-05-12	cif/ Adding structures of 7062479, 7062480, 7062481, 7062482 via cif-deposit CGI script.	7062480.cif