Crystallography Open Database

Information card for entry 1571175

Preview

Coordinates	1571175.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C101 H132 Cu4 N4 O13
Calculated formula	C101 H132 Cu4 N4 O13
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	51.7208 ± 0.0003 Å
b	51.7208 ± 0.0003 Å
c	23.7243 ± 0.0002 Å
α	90°
β	90°
γ	120°
Cell volume	54961 ± 0.6 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.1243
Residual factor for significantly intense reflections	0.1012
Weighted residual factors for significantly intense reflections	0.3104
Weighted residual factors for all reflections included in the refinement	0.3408
Goodness-of-fit parameter for all reflections included in the refinement	1.326
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.	1571175.cif
290394	2024-03-08	cif/ Adding structures of 1571175, 1571176 via cif-deposit CGI script.	1571175.cif