Crystallography Open Database

Information card for entry 7059785

Preview

Coordinates	7059785.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H38 Co N8 O13 Se2
Calculated formula	C36 H24 Co N8 O6 Se2
Title of publication	Formation of metal-radical species upon reduction of late transition metal complexes with heteroleptic ligands: an experimental and theoretical study
Authors of publication	Malček, Michal; Kožíšková, Júlia; Herich, Peter; Rapta, Peter; Stepanenko, Iryna; Arion, Vladimir B.
Journal of publication	New Journal of Chemistry
Year of publication	2020
Journal volume	44
Journal issue	30
Pages of publication	13195 - 13206
a	7.18143 ± 0.00015 Å
b	23.6904 ± 0.0007 Å
c	22.8941 ± 0.0005 Å
α	90°
β	94.7014 ± 0.0017°
γ	90°
Cell volume	3881.89 ± 0.16 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.1173
Residual factor for significantly intense reflections	0.0488
Weighted residual factors for significantly intense reflections	0.0876
Weighted residual factors for all reflections included in the refinement	0.0981
Goodness-of-fit parameter for all reflections included in the refinement	0.822
Diffraction radiation wavelength	1.54186 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
257827 (current)	2020-10-06	cif/ Updating files of 7059784, 7059785, 7059786 Original log message: Adding full bibliography for 7059784--7059786.cif.	7059785.cif
255074	2020-08-06	cif/ Updating files of 7059784, 7059785, 7059786 Original log message: Adding full bibliography for 7059784--7059786.cif.	7059785.cif
254273	2020-07-14	cif/ Adding structures of 7059784, 7059785, 7059786 via cif-deposit CGI script.	7059785.cif