Crystallography Open Database

Information card for entry 7242950

Preview

Coordinates	7242950.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H44 Cu2 N10 O4 Zn
Calculated formula	C36 H44 Cu2 N10 O4 Zn
SMILES	[Cu]1234[O]5[Zn]6([O]3c3c(C[NH]2CCCC[NH]1Cc1c5cccc1)cccc3)([O]1[Cu]23([NH](Cc5c1cccc5)CCCC[NH]2Cc1ccccc1[O]63)N=N#[N]4)N=N#N
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	19.337 ± 0.008 Å
b	20.605 ± 0.008 Å
c	21.248 ± 0.009 Å
α	90°
β	115.62 ± 0.005°
γ	90°
Cell volume	7634 ± 5 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	0.0991
Residual factor for significantly intense reflections	0.057
Weighted residual factors for significantly intense reflections	0.1469
Weighted residual factors for all reflections included in the refinement	0.182
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
294326 (current)	2024-09-02	cif/7: Fixing some Z values and formulae	7242950.cif
268645	2021-09-06	cif/ Updating files of 7242949, 7242950 Original log message: Adding full bibliography for 7242949--7242950.cif.	7242950.cif
265688	2021-06-03	cif/ Adding structures of 7242949, 7242950 via cif-deposit CGI script.	7242950.cif