Crystallography Open Database

Information card for entry 1513900

Preview

Coordinates	1513900.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H61 B N4 Ni2 O5
Calculated formula	C43 H61 B N4 Ni2 O5
SMILES	[Ni]1234[O]5[Ni]6([O]=C(O2)C)(OC(=[O]1)C)[N](CCC[N]6(CC5C[N]3(C)CCC[N]4(C)C)C)(C)C.c1c(cccc1)[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	9.534 ± 0.004 Å
b	15.236 ± 0.003 Å
c	16.48 ± 0.004 Å
α	74.607 ± 0.015°
β	77.69 ± 0.03°
γ	83.93 ± 0.02°
Cell volume	2251.9 ± 1.2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 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 all reflections	0.1007
Residual factor for significantly intense reflections	0.0611
Weighted residual factors for significantly intense reflections	0.1788
Weighted residual factors for all reflections included in the refinement	0.2098
Goodness-of-fit parameter for all reflections included in the refinement	1.1
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.	1513900.cif
107644	2014-03-21	cif/ Adding structures of 1513900 via cif-deposit CGI script.	1513900.cif