Crystallography Open Database

Information card for entry 1516963

Preview

Coordinates	1516963.cif
External links	PubChem

Structure parameters

Formula	C13 H21 N Ni O7
Calculated formula	C13 H21 N Ni O7
SMILES	[Ni]12([N](CC(=O)O1)(CC(=O)O2)CCCc1ccccc1)([OH2])([OH2])[OH2]
Title of publication	Nickel(II) complexes with N–aralkyliminodiacetic acids: preparation, spectroscopic, structural and thermal characterization
Authors of publication	Smrečki, Neven; Kukovec, Boris-Marko; Đaković, Marijana; Popović, Zora
Journal of publication	Inorganica Chimica Acta
Year of publication	2013
Journal volume	400
Pages of publication	122 - 129
a	18.1964 ± 0.0004 Å
b	7.754 ± 0.0002 Å
c	11.2469 ± 0.0002 Å
α	90°
β	102.004 ± 0.002°
γ	90°
Cell volume	1552.18 ± 0.06 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
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	0.0347
Residual factor for significantly intense reflections	0.0253
Weighted residual factors for significantly intense reflections	0.0626
Weighted residual factors for all reflections included in the refinement	0.0644
Goodness-of-fit parameter for all reflections included in the refinement	0.974
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1516963.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1516963.cif
119732	2014-07-08	cif/ Adding structures of 1516963 via cif-deposit CGI script.	1516963.cif