Crystallography Open Database

Information card for entry 1516930

Preview

Coordinates	1516930.cif

Structure parameters

Formula	C40 H60 B Cl2 N7 Ni2 O3
Calculated formula	C40 H60 B Cl2 N7 Ni2 O3
SMILES	[Ni]1234([O]=C(N)N)[Cl][Ni]56([Cl]1)([O]2C(C[N]5(CC[N]6(C)C)C)C[N]4(CC[N]3(C)C)C)[N]#CC.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.O
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	18.23 ± 0.003 Å
b	15.284 ± 0.003 Å
c	16.364 ± 0.004 Å
α	90°
β	101.445 ± 0.016°
γ	90°
Cell volume	4468.8 ± 1.6 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1336
Residual factor for significantly intense reflections	0.0763
Weighted residual factors for significantly intense reflections	0.1716
Weighted residual factors for all reflections included in the refinement	0.2124
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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.	1516930.cif
119699	2014-07-08	cif/ Adding structures of 1516930 via cif-deposit CGI script.	1516930.cif