Crystallography Open Database

Information card for entry 1545287

Preview

Coordinates	1545287.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H94 Cl4 Cu4 N10 O24
Calculated formula	C56 H94 Cl4 Cu4 N10 O24
Title of publication	Acid/base triggered interconversion of μ-η(2):η(2)-peroxido and bis(μ-oxido) dicopper intermediates capped by proton-responsive ligands.
Authors of publication	Goswami, V. E.; Walli, A.; Förster, M; Dechert, S.; Demeshko, S.; Holthausen, M. C.; Meyer, F.
Journal of publication	Chemical science
Year of publication	2017
Journal volume	8
Journal issue	4
Pages of publication	3031 - 3037
a	12.2247 ± 0.0006 Å
b	12.3904 ± 0.0005 Å
c	15.0274 ± 0.0007 Å
α	106.67 ± 0.004°
β	96.765 ± 0.004°
γ	118.889 ± 0.003°
Cell volume	1817.8 ± 0.18 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 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	0.049
Residual factor for significantly intense reflections	0.0339
Weighted residual factors for significantly intense reflections	0.0758
Weighted residual factors for all reflections included in the refinement	0.0799
Goodness-of-fit parameter for all reflections included in the refinement	0.953
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
196339 (current)	2017-05-06	cif/ Updating files of 1545287, 1545288, 1545289, 1545290, 1545291 Original log message: Adding full bibliography for 1545287--1545291.cif.	1545287.cif
195001	2017-04-05	cif/ Updating files of 1545287, 1545288, 1545289, 1545290, 1545291 Original log message: Adding full bibliography for 1545287--1545291.cif.	1545287.cif
192261	2017-02-18	cif/ Adding structures of 1545287, 1545288, 1545289, 1545290, 1545291 via cif-deposit CGI script.	1545287.cif