Crystallography Open Database

Information card for entry 1568404

Preview

Coordinates	1568404.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	FePcNFePpcI3
Formula	C74 H48.4 Cl15.6 Fe1.6 I2.4 N12
Calculated formula	C74 H48.4 Cl15.6 Fe1.6 I2.4 N12
Title of publication	Evaluation of CH4 oxidation activity of high-valent iron-oxo species of a μ-nitrido-bridged heterodimer of iron porphycene and iron phthalocyanine
Authors of publication	Yamada, Yasuyuki; Miwa, Yusuke; Toyoda, Yuka; Phung, Quan Manh; Oyama, Kin-ichi; Tanaka, Kentaro
Journal of publication	Catalysis Science & Technology
Year of publication	2023
Journal volume	13
Journal issue	6
Pages of publication	1725 - 1734
a	20.6469 ± 0.0002 Å
b	23.6627 ± 0.0003 Å
c	24.8965 ± 0.0003 Å
α	64.38 ± 0.001°
β	69.27 ± 0.001°
γ	68.88 ± 0.001°
Cell volume	9942.9 ± 0.2 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 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	0.1465
Residual factor for significantly intense reflections	0.1207
Weighted residual factors for significantly intense reflections	0.3236
Weighted residual factors for all reflections included in the refinement	0.3581
Goodness-of-fit parameter for all reflections included in the refinement	1.1096
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
282246 (current)	2023-04-04	cif/ Updating files of 1568404 Original log message: Adding full bibliography for 1568404.cif.	1568404.cif
280933	2023-02-20	cif/ Adding structures of 1568404 via cif-deposit CGI script.	1568404.cif