Crystallography Open Database

Information card for entry 8104746

Preview

Coordinates	8104746.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C63 H57 Cl2 N13 Ni3 O6
Calculated formula	C63 H57 Cl2 N13 Ni3 O6
SMILES	[Ni]12(OC3=[N]4[Ni](Oc5ccc(Cl)cc35)(OC(=[N]14)C)([n]1ccccc1)([n]1ccccc1)[n]1ccccc1)(OC1=[N]3[Ni](OC(=[N]23)C)(Oc2ccc(Cl)cc12)([n]1ccccc1)([n]1ccccc1)[n]1ccccc1)([n]1ccccc1)[n]1ccccc1.n1ccccc1
Title of publication	The crystal structure of bis(μ2-5-chloro-2-oxido-N-(1-oxidoethylidene)benzohydrazonato-κ5 N,O,O′:N′,O′′)hexkis(pyridine-κ1 N)trinickel(II) - pyridine (1/1), C63H57Cl2N13Ni3O6
Authors of publication	Yang, Liguo; Wang, Xin; Luo, Dan; Liu, Nana; Tian, Dayong
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	3
Pages of publication	487 - 490
a	16.136 ± 0.004 Å
b	16.432 ± 0.004 Å
c	23.881 ± 0.006 Å
α	90°
β	101.9 ± 0.003°
γ	90°
Cell volume	6196 ± 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0656
Residual factor for significantly intense reflections	0.0461
Weighted residual factors for significantly intense reflections	0.1195
Weighted residual factors for all reflections included in the refinement	0.1357
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
273657 (current)	2022-03-11	cif/ Adding structures of 8104746 via cif-deposit CGI script.	8104746.cif