Crystallography Open Database

Information card for entry 1543516

Preview

Coordinates	1543516.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H72 N4 Ni2 Zn4
Calculated formula	C42 H72 N4 Ni2 Zn4
SMILES	[Zn]12345([Ni]678([Zn]9%10%11%12([Ni]18([Zn]6C)([Zn]7C)(C#[N]C(C)(C)C)C#[N]C(C)(C)C)[c]1([c]9([c]%10([c]%11([c]%121C)C)C)C)C)(C#[N]C(C)(C)C)C#[N]C(C)(C)C)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C
Title of publication	Zn⋯Zn interactions at nickel and palladium centers
Authors of publication	Freitag, Kerstin; Molon, Mariusz; Jerabek, Paul; Dilchert, Katharina; Rösler, Christoph; Seidel, Rüdiger W.; Gemel, Christian; Frenking, Gernot; Fischer, Roland A.
Journal of publication	Chem. Sci.
Year of publication	2016
Journal volume	7
Journal issue	10
Pages of publication	6413
a	11.9881 ± 0.0006 Å
b	17.8532 ± 0.0007 Å
c	12.4745 ± 0.0007 Å
α	90°
β	109.769 ± 0.006°
γ	90°
Cell volume	2512.5 ± 0.2 Å³
Cell temperature	102 ± 2 K
Ambient diffraction temperature	102 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0523
Residual factor for significantly intense reflections	0.0371
Weighted residual factors for significantly intense reflections	0.093
Weighted residual factors for all reflections included in the refinement	0.1054
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
187022 (current)	2016-10-08	cif/ Updating files of 1543516, 1543517, 1543518, 1543519, 1543520 Original log message: Adding full bibliography for 1543516--1543520.cif.	1543516.cif
183891	2016-06-24	cif/ Adding structures of 1543516, 1543517, 1543518, 1543519, 1543520 via cif-deposit CGI script.	1543516.cif