Crystallography Open Database

Information card for entry 1516929

Preview

Coordinates	1516929.cif

Structure parameters

Formula	C46 H73 B N6 Ni2 O8
Calculated formula	C46 H73 B N6 Ni2 O8
SMILES	[Ni]1234([O]=C(C)O[Ni]56([OH]CC)([O]1C(C[N]4(CC[N]2(C)C)C)C[N]5(CC[N]6(C)C)C)[O]=C(N)N)[O]=C(O3)C.c1cc(ccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.OCC
Title of publication	Synthesis and structures of urea-coordinated dinickel(II) complexes with binucleating ligand 1,3-bis(N-(2-(dimethylamino)ethyl)-N-methylamino)propan-2-ol (HL1) and its a nalogs
Authors of publication	Katsura Mochizuki; Junpei Takahashi; Yukiko Ishima; Tomomi Shindo
Journal of publication	Inorganica Chimica Acta
Year of publication	2013
Journal volume	400
Pages of publication	151 - 158
a	17.591 ± 0.008 Å
b	17.449 ± 0.005 Å
c	17.256 ± 0.007 Å
α	90°
β	104.69 ± 0.04°
γ	90°
Cell volume	5124 ± 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1069
Residual factor for significantly intense reflections	0.0586
Weighted residual factors for significantly intense reflections	0.1307
Weighted residual factors for all reflections included in the refinement	0.1586
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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.	1516929.cif
119698	2014-07-08	cif/ Adding structures of 1516929 via cif-deposit CGI script.	1516929.cif