Crystallography Open Database

Information card for entry 8107365

Preview

Coordinates	8107365.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C76 H65 Cl2 N13 Ni3 O9
Calculated formula	C76 H65 Cl2 N13 Ni3 O9
SMILES	[Ni]12([N]3[N]4[Ni]([n]5ccccc5)(OC=3C(=O)c3ccccc3)(Oc3c(C=4O1)cc(Cl)cc3)([n]1ccccc1)[n]1ccccc1)([N]1[N]3[Ni](OC=1C(=O)c1ccccc1)(Oc1c(cc(Cl)cc1)C=3O2)([n]1ccccc1)([n]1ccccc1)[n]1ccccc1)([n]1ccccc1)[n]1ccccc1.n1ccccc1.OC
Title of publication	Crystal structure of bis(μ2-5-chloro-2-oxido-N-(1-oxido-2-oxo-2-phenylethylidene)-benzohydrazonato-κ5 N,O,O′:N′,O′′)-oktakis(pyridine-κ1 N)trinickel(II) – methanol – pyridine (1/1/1) C76H65N13Cl2Ni3O9
Authors of publication	Zhongyuan, Zhou; Liguo, Yang; Kun, Zou; Jiaqi, Fu; Xinyu, Ji
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2023
Journal volume	238
Journal issue	1
Pages of publication	105 - 108
a	15.937 ± 0.004 Å
b	16.805 ± 0.004 Å
c	27.463 ± 0.007 Å
α	90°
β	94.613 ± 0.003°
γ	90°
Cell volume	7331 ± 3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
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	0.0787
Residual factor for significantly intense reflections	0.049
Weighted residual factors for significantly intense reflections	0.1385
Weighted residual factors for all reflections included in the refinement	0.1596
Goodness-of-fit parameter for all reflections included in the refinement	0.997
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
284470 (current)	2023-06-15	cif/ Adding structures of 8107365 via cif-deposit CGI script.	8107365.cif