Crystallography Open Database

Information card for entry 4514432

Preview

Coordinates	4514432.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H38 Cl3 Ir N4 O6
Calculated formula	C47 H38 Cl3 Ir N4 O6
SMILES	[Ir]123([n]4c(c5c2cccc5)cc(c2c4cccc2)C(=O)OC)([n]2c(c4c3cccc4)cc(c3ccccc23)C(=O)OC)[n]2ccc(OC)cc2c2[n]1ccc(OC)c2.[Cl-].ClCCl
Title of publication	Cyclometalated Ir-Zr Metal-Organic Frameworks as Recyclable Visible-Light Photocatalysts for Sulfide Oxidation into Sulfoxide in Water.
Authors of publication	Wei, Lian-Qiang; Ye, Bao-Hui
Journal of publication	ACS applied materials & interfaces
Year of publication	2019
a	10.1077 ± 0.0007 Å
b	13.2508 ± 0.0006 Å
c	17.0571 ± 0.001 Å
α	68.899 ± 0.005°
β	85.333 ± 0.005°
γ	87.924 ± 0.005°
Cell volume	2124.2 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0594
Residual factor for significantly intense reflections	0.0452
Weighted residual factors for significantly intense reflections	0.102
Weighted residual factors for all reflections included in the refinement	0.1118
Goodness-of-fit parameter for all reflections included in the refinement	1.065
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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