Crystallography Open Database

Information card for entry 4518777

Preview

Coordinates	4518777.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C151 H130 Cl5 Ir0.5 N7.5 O40 Zr12
Calculated formula	C139.488 H65.4912 Cl4.9998 Ir0.5004 N13.4976 O40 Zr12
Title of publication	Single Metal‒Organic Cage Decorated with an Ir(III) Complex for CO2 Photoreduction
Authors of publication	Qi, Xiangjuan; Zhong, Ronglin; Chen, Mengmeng; Sun, Chunyi; You, Siqi; Gu, Jianxia; Shan, Guogang; Cui, Dongxu; Wang, Xinlong; Su, Zhongmin
Journal of publication	ACS Catalysis
Year of publication	2021
Journal volume	11
Journal issue	12
Pages of publication	7241 - 7248
a	43.339 ± 0.006 Å
b	43.339 ± 0.006 Å
c	43.339 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	81402 ± 2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 K
Number of distinct elements	7
Space group number	225
Hermann-Mauguin space group symbol	F m -3 m
Hall space group symbol	-F 4 2 3
Residual factor for all reflections	0.2263
Residual factor for significantly intense reflections	0.1908
Weighted residual factors for significantly intense reflections	0.4761
Weighted residual factors for all reflections included in the refinement	0.5176
Goodness-of-fit parameter for all reflections included in the refinement	2.337
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
266960 (current)	2021-07-04	cif/ Updating files of 4518777 Original log message: Adding full bibliography for 4518777.cif.	4518777.cif
265780	2021-06-05	cif/ Adding structures of 4518777 via cif-deposit CGI script.	4518777.cif