Crystallography Open Database

Information card for entry 1570461

Preview

Coordinates	1570461.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C396 H484 Cl2 N4 O68 Ti16
Calculated formula	C396 H484 Cl2 N4 O68 Ti16
Title of publication	Atomically accurate site-specific ligand tailoring of highly acid- and alkali-resistant Ti(iv)-based metallamacrocycle for enhanced CO<sub>2</sub> photoreduction.
Authors of publication	Tian, Yi-Qi; Dai, Lin-Fang; Mu, Wen-Lei; Yu, Wei-Dong; Yan, Jun; Liu, Chao
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	48
Pages of publication	14280 - 14289
a	53.303 ± 0.002 Å
b	19.9467 ± 0.0008 Å
c	50.645 ± 0.002 Å
α	90°
β	121.288 ± 0.002°
γ	90°
Cell volume	46016 ± 3 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1051
Residual factor for significantly intense reflections	0.0929
Weighted residual factors for significantly intense reflections	0.2724
Weighted residual factors for all reflections included in the refinement	0.2872
Goodness-of-fit parameter for all reflections included in the refinement	1.008
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
288764 (current)	2024-01-06	cif/ Updating files of 1570454, 1570455, 1570456, 1570457, 1570458, 1570459, 1570460, 1570461, 1570462, 1570463, 1570464, 1570465, 1570466, 1570467, 1570468, 1570469 Original log message: Adding full bibliography for 1570454--1570469.cif.	1570461.cif
287910	2023-12-01	cif/ Adding structures of 1570454, 1570455, 1570456, 1570457, 1570458, 1570459, 1570460, 1570461, 1570462, 1570463, 1570464, 1570465, 1570466, 1570467, 1570468, 1570469 via cif-deposit CGI script.	1570461.cif