Crystallography Open Database

Information card for entry 1571176

Preview

Coordinates	1571176.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C94 H115 Cu4 N5 O12.25
Calculated formula	C94 H115 Cu4 N5 O12.25
Title of publication	Reversible dioxygen uptake at [Cu4] clusters
Authors of publication	Osei, Manasseh Kusi; Mirzaei, Saber; Mirzaei, M. Saeed; Valles, Agustin; Hernández Sánchez, Raúl
Journal of publication	Chemical Science
Year of publication	2024
Journal volume	15
Journal issue	14
Pages of publication	5327 - 5332
a	14.3434 ± 0.0003 Å
b	18.4638 ± 0.0005 Å
c	19.1152 ± 0.0005 Å
α	107.861 ± 0.002°
β	104.915 ± 0.002°
γ	94.308 ± 0.002°
Cell volume	4590.2 ± 0.2 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1907
Residual factor for significantly intense reflections	0.1052
Weighted residual factors for significantly intense reflections	0.2911
Weighted residual factors for all reflections included in the refinement	0.3509
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
290834 (current)	2024-04-05	cif/ Updating files of 1571175, 1571176 Original log message: Adding full bibliography for 1571175--1571176.cif.	1571176.cif
290394	2024-03-08	cif/ Adding structures of 1571175, 1571176 via cif-deposit CGI script.	1571176.cif