Crystallography Open Database

Information card for entry 7242949

Preview

Coordinates	7242949.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H42 Cu2 N10 O5 Zn
Calculated formula	C34 H42 Cu2 N10 O5 Zn
SMILES	[Cu]1234[O]5[Zn]6([O]3c3c(C[NH]2CCC[NH]1Cc1c5cccc1)cccc3)([O]1[Cu]23([NH](Cc5c1cccc5)CCC[NH]2Cc1ccccc1[O]63)N=N#[N]4)N=N#N.O
Title of publication	Change in molecular shapes of the trinuclear CuII2ZnII complexes on Schiff base reduction: structural and theoretical investigations
Authors of publication	Hazari, Alokesh; Gomila, Rosa M.; Frontera, Antonio; Drew, Michael G. B.; Ghosh, Ashutosh
Journal of publication	CrystEngComm
Year of publication	2021
Journal volume	23
Journal issue	27
Pages of publication	4848 - 4856
a	10.269 ± 0.005 Å
b	16.787 ± 0.008 Å
c	20.919 ± 0.008 Å
α	90°
β	90°
γ	90°
Cell volume	3606 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0533
Residual factor for significantly intense reflections	0.0486
Weighted residual factors for significantly intense reflections	0.1272
Weighted residual factors for all reflections included in the refinement	0.1302
Goodness-of-fit parameter for all reflections included in the refinement	1.121
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
268645 (current)	2021-09-06	cif/ Updating files of 7242949, 7242950 Original log message: Adding full bibliography for 7242949--7242950.cif.	7242949.cif
265688	2021-06-03	cif/ Adding structures of 7242949, 7242950 via cif-deposit CGI script.	7242949.cif