Crystallography Open Database

Information card for entry 1513899

Preview

Coordinates	1513899.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H65 B N4 Ni2 O7
Calculated formula	C45 H65 B N4 Ni2 O7
SMILES	[Ni]1234[O]5[Ni]6([O]=C(O1)C)(OC(=[O]2)C)([O]=C(O)C)[N](CCC[N]6(CC5C[N]4(C)CCC[N]3(C)C)C)(C)C.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Synthesis and structures of dinickel(II) complexes with a binucleating ligand, N,N'-bis[3-(N,N-dimethyl)aminopropyl]-N,N'-dimethyl-1,3-diamino-2-hydroxypropane (HL1), and investigation of carboxylic acid capture assisted by intramolecular hydrogen bonding
Authors of publication	Mochizuki, Katsura; Takahashi, Junpei
Journal of publication	Inorganica Chimica Acta
Year of publication	2014
Journal volume	414
Pages of publication	27 - 32
a	14.569 ± 0.01 Å
b	9.687 ± 0.004 Å
c	33.624 ± 0.004 Å
α	90°
β	106.47 ± 0.02°
γ	90°
Cell volume	4551 ± 4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.1769
Residual factor for significantly intense reflections	0.084
Weighted residual factors for significantly intense reflections	0.2161
Weighted residual factors for all reflections included in the refinement	0.2752
Goodness-of-fit parameter for all reflections included in the refinement	1.082
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
176729 (current)	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.	1513899.cif
107643	2014-03-21	cif/ Adding structures of 1513899 via cif-deposit CGI script.	1513899.cif