Crystallography Open Database

Information card for entry 4349060

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Coordinates	4349060.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H72 Cl6 Cu2 Mo3 N6 S4
Calculated formula	C54 H70.2 Cl6 Cu2 Mo3 N6 S4
Title of publication	Kinetics Aspects of the Reversible Assembly of Copper in Heterometallic Mo<sub>3</sub>CuS<sub>4</sub> Clusters with 4,4'-Di-tert-butyl-2,2'-bipyridine.
Authors of publication	Pino-Chamorro, Jose Ángel; Laricheva, Yuliya A.; Guillamón, Eva; Fernández-Trujillo, M Jesús; Algarra, Andrés G; Gushchin, Artem L.; Abramov, Pavel A.; Bustelo, Emilio; Llusar, Rosa; Sokolov, Maxim N.; Basallote, Manuel G.
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	19
Pages of publication	9912 - 9922
a	17.148 ± 0.0016 Å
b	19.0085 ± 0.0018 Å
c	24.8846 ± 0.0019 Å
α	90°
β	104.825 ± 0.002°
γ	90°
Cell volume	7841.3 ± 1.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0999
Residual factor for significantly intense reflections	0.0597
Weighted residual factors for significantly intense reflections	0.1778
Weighted residual factors for all reflections included in the refinement	0.2018
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
233560 (current)	2019-11-23	cif/ Adding structures of 4349060 via cif-deposit CGI script.	4349060.cif