Crystallography Open Database

Information card for entry 7718661

Preview

Coordinates	7718661.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Ti3Mn cluster
Formula	C43 H62 Mn N2 O16 P3 Ti3
Calculated formula	C43 H59.801 Mn N2 O16 P3 Ti3
Title of publication	Precisely tailoring Lewis pairs in polyoxotitanium clusters for efficient photocatalytic production of hydrogen peroxide
Authors of publication	Gao, Mengke; Zhang, Shiming; Yan, Yayu; Qian, Zehao; Qin, Liyang; Liu, Xiaoyu; Ding, Qing-Rong; Li, Qiao-Hong; Wu, Xin; Zhang, Jian
Journal of publication	Dalton Transactions
Year of publication	2025
a	23.4156 ± 0.0006 Å
b	20.0918 ± 0.0004 Å
c	12.5358 ± 0.0003 Å
α	90°
β	99.326 ± 0.002°
γ	90°
Cell volume	5819.7 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.086
Residual factor for significantly intense reflections	0.0717
Weighted residual factors for significantly intense reflections	0.203
Weighted residual factors for all reflections included in the refinement	0.215
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
299585 (current)	2025-05-09	cif/ Adding structures of 7718660, 7718661 via cif-deposit CGI script.	7718661.cif