Crystallography Open Database

Information card for entry 7715959

Preview

Coordinates	7715959.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H78 Co2 N10 O4 S2
Calculated formula	C50 H78 Co2 N10 O4 S2
Title of publication	Magnetic study and DFT analysis of a doubly carboxylato-bridged Co(II) derivative anchored with a 'scorpionate' precursor as a potential electrocatalyst for heterogeneous H<sub>2</sub> evolution.
Authors of publication	Das, Kuheli; Beyene, Belete B.; Massera, Chiara; Garribba, Eugenio; El Fallah, M. S.; Frontera, Antonio; Hung, Chen-Hsiung; Datta, Amitabha
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2024
Journal volume	53
Journal issue	22
Pages of publication	9358 - 9368
a	10.562 ± 0.004 Å
b	14.568 ± 0.006 Å
c	17.808 ± 0.007 Å
α	90°
β	98.219 ± 0.008°
γ	90°
Cell volume	2711.9 ± 1.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.0778
Residual factor for significantly intense reflections	0.0431
Weighted residual factors for significantly intense reflections	0.0889
Weighted residual factors for all reflections included in the refinement	0.1014
Goodness-of-fit parameter for all reflections included in the refinement	1.004
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
293014 (current)	2024-07-05	cif/ Updating files of 7715959 Original log message: Adding full bibliography for 7715959.cif.	7715959.cif
291761	2024-05-08	cif/ Adding structures of 7715959 via cif-deposit CGI script.	7715959.cif