Crystallography Open Database

Information card for entry 1570057

Preview

Coordinates	1570057.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H50 Cl2 N10 O2 Ru
Calculated formula	C54 H50.5 Cl2 N10 O2 Ru
SMILES	[Ru]12(Cl)(Cl)([n]3c(ccc(c3)/C=N/c3ccccc3)c3[n]1cc(/C=N/c1ccccc1)cc3)[n]1c(ccc(c1)/C=N/c1ccccc1)c1[n]2cc(cc1)/C=N/c1ccccc1.N(C)(C=O)C.N(C)(C=O)C
Title of publication	Engineering a molecular ruthenium catalyst into three-dimensional metal covalent organic frameworks for efficient water oxidation.
Authors of publication	Han, Wang-Kang; Liu, Yong; Feng, Jing-Dong; Yan, Xiaodong; Pang, Huan; Gu, Zhi-Guo
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	42
Pages of publication	11768 - 11774
a	12.1419 ± 0.0005 Å
b	14.3036 ± 0.0006 Å
c	31.1469 ± 0.0013 Å
α	83.406 ± 0.002°
β	80.168 ± 0.002°
γ	65.193 ± 0.002°
Cell volume	4832.5 ± 0.4 Å³
Cell temperature	193 K
Ambient diffraction temperature	193 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	0.0939
Residual factor for significantly intense reflections	0.0675
Weighted residual factors for significantly intense reflections	0.1807
Weighted residual factors for all reflections included in the refinement	0.1958
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
299904 (current)	2025-06-02	cif/1: Fixing Z values and formulae	1570057.cif
287305	2023-11-06	cif/ Updating files of 1570056, 1570057 Original log message: Adding full bibliography for 1570056--1570057.cif.	1570057.cif
286828	2023-10-07	cif/ Adding structures of 1570056, 1570057 via cif-deposit CGI script.	1570057.cif