Crystallography Open Database

Information card for entry 1516931

Preview

Coordinates	1516931.cif

Structure parameters

Formula	C45 H62 B N3 Ni2 O9
Calculated formula	C45 H62 B N3 Ni2 O9
SMILES	[Ni]12345[O]=C(O[Ni]678([O]=C(O3)C)[O]2C(C[N]8(CC[O]6C)CC[O]7C)C[N]5(CC[O]1C)CC[O]4C)C.N#CC.c1cccc(c1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
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	11.618 ± 0.007 Å
b	14 ± 0.008 Å
c	14.87 ± 0.008 Å
α	76.444 ± 0.015°
β	84.969 ± 0.018°
γ	86.123 ± 0.017°
Cell volume	2339 ± 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	0.0531
Weighted residual factors for all reflections included in the refinement	0.1502
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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.	1516931.cif
119700	2014-07-08	cif/ Adding structures of 1516931 via cif-deposit CGI script.	1516931.cif