Crystallography Open Database

Information card for entry 1513902

Preview

Coordinates	1513902.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H71 B N4 Ni2 O7
Calculated formula	C60 H71 B N4 Ni2 O7
SMILES	[Ni]1234[O]=C(O[Ni]56([O]=C(O1)c1ccccc1)([O]2C(C[N]6(C)CCC[N]5(C)C)C[N]3(CCC[N]4(C)C)C)[O]=C(O)c1ccccc1)c1ccccc1.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	19.727 ± 0.006 Å
b	12.982 ± 0.004 Å
c	22.528 ± 0.008 Å
α	90°
β	99.673 ± 0.003°
γ	90°
Cell volume	5687 ± 3 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 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 significantly intense reflections	0.056
Weighted residual factors for all reflections included in the refinement	0.1685
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	0.71075 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.	1513902.cif
107646	2014-03-21	cif/ Adding structures of 1513902 via cif-deposit CGI script.	1513902.cif