Crystallography Open Database

Information card for entry 1549862

Preview

Coordinates	1549862.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C800.5 H916 Cl20.5 Cu8 N43 O114
Calculated formula	C800.5 H916 Cl20.5 Cu8 N43 O114
Title of publication	Gating the electron transfer at a monocopper centre through the supramolecular coordination of water molecules within a protein chamber mimic.
Authors of publication	Le Poul, Nicolas; Colasson, Benoit; Thiabaud, Grégory; Dit Fouque, Dany Jeanne; Iacobucci, Claudio; Memboeuf, Antony; Douziech, Bénédicte; Řezáč, Jan; Prangé, Thierry; de la Lande, Aurélien; Reinaud, Olivia; Le Mest, Yves
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	43
Pages of publication	8282 - 8290
a	30.0973 ± 0.001 Å
b	30.8663 ± 0.001 Å
c	31.9583 ± 0.001 Å
α	91.509 ± 0.01°
β	102.049 ± 0.01°
γ	94.109 ± 0.01°
Cell volume	28934 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.1211
Residual factor for significantly intense reflections	0.1153
Weighted residual factors for significantly intense reflections	0.3647
Weighted residual factors for all reflections included in the refinement	0.3688
Goodness-of-fit parameter for all reflections included in the refinement	1.524
Diffraction radiation wavelength	0.954 Å
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
228687 (current)	2019-11-17	cif/ Updating files of 1549862 Original log message: Adding full bibliography for 1549862.cif.	1549862.cif
210245	2018-08-31	cif/ Adding structures of 1549862 via cif-deposit CGI script.	1549862.cif