Crystallography Open Database

Information card for entry 4516847

Preview

Coordinates	4516847.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H36 Cl I N4 Ni O4
Calculated formula	C40 H36 Cl I N4 Ni O4
SMILES	I[Ni]12([N]3(Cc4c(c5ccccc5C3)cccc4)Cc3[n]1cccc3)[N]1(Cc3c(c4ccccc4C1)cccc3)Cc1[n]2cccc1.Cl(=O)(=O)(=O)[O-]
Title of publication	Bite-Angle-Regulated Coordination Geometries: Tetrahedral and Trigonal Bipyramidal in Ni(II) with Biphenyl-Appended (2-Pyridyl)alkylamine <i>N</i>,<i>N</i>'-Bidentate Ligands.
Authors of publication	Sasi, Divya; Ramkumar, Venkatachalam; Murthy, Narasimha N.
Journal of publication	ACS omega
Year of publication	2017
Journal volume	2
Journal issue	6
Pages of publication	2474 - 2481
a	9.8216 ± 0.0005 Å
b	10.4129 ± 0.0005 Å
c	18.4809 ± 0.0009 Å
α	86.609 ± 0.003°
β	77.757 ± 0.003°
γ	82.462 ± 0.003°
Cell volume	1830.16 ± 0.16 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0923
Residual factor for significantly intense reflections	0.0518
Weighted residual factors for significantly intense reflections	0.1385
Weighted residual factors for all reflections included in the refinement	0.1608
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
239586 (current)	2019-11-24	cif/ Adding structures of 4516842, 4516843, 4516844, 4516845, 4516846, 4516847 via cif-deposit CGI script.	4516847.cif