Crystallography Open Database

Information card for entry 1513904

Preview

Coordinates	1513904.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H64 B N3 Ni2 O9
Calculated formula	C45 H64 B N3 Ni2 O9
SMILES	[Ni]1234([O]5[Ni]67([O](CC[N]7(CC5C[N]4(CCC[N]3(C)C)C)CC[O]6C)C)([O]=C(O1)C)OC(=[O]2)C)[O]=C(O)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	9.981 ± 0.005 Å
b	14.789 ± 0.008 Å
c	16.927 ± 0.008 Å
α	105.908 ± 0.008°
β	90.358 ± 0.004°
γ	106.792 ± 0.005°
Cell volume	2291 ± 2 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0449
Weighted residual factors for all reflections included in the refinement	0.1269
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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.	1513904.cif
107648	2014-03-21	cif/ Adding structures of 1513904 via cif-deposit CGI script.	1513904.cif