Crystallography Open Database

Information card for entry 4514431

Preview

Coordinates	4514431.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H34 Cl7 Ir N4 O4
Calculated formula	C46 H34 Cl7 Ir N4 O4
SMILES	[Ir]123([n]4c5c(c(cc4c4ccccc14)C(=O)OC)cccc5)([n]1c4c(c(cc1c1c2cccc1)C(=O)OC)cccc4)[n]1c(cccc1)c1[n]3cccc1.ClC(Cl)Cl.[Cl-].ClC(Cl)Cl
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	13.7903 ± 0.0006 Å
b	21.5052 ± 0.0013 Å
c	19.8216 ± 0.0013 Å
α	90°
β	106.29 ± 0.006°
γ	90°
Cell volume	5642.4 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.1268
Residual factor for significantly intense reflections	0.1052
Weighted residual factors for significantly intense reflections	0.3047
Weighted residual factors for all reflections included in the refinement	0.3411
Goodness-of-fit parameter for all reflections included in the refinement	1.074
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
219535 (current)	2019-10-28	cif/ Adding structures of 4514431, 4514432, 4514433 via cif-deposit CGI script.	4514431.cif