Crystallography Open Database

Information card for entry 1516928

Preview

Coordinates	1516928.cif

Structure parameters

Formula	C41 H59 B N4 Ni2 O7
Calculated formula	C41 H61 B N4 Ni2 O7
SMILES	[Ni]1234([O]5[Ni]6([O]=C(O1)C)([OH2])([OH2])[N](CC5C[N]4(CC[N]3(C)C)C)(CC[N]6(C)C)C)[O]=C(O2)C.c1(ccccc1)[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	15.7424 ± 0.0017 Å
b	12.1464 ± 0.0011 Å
c	23.968 ± 0.004 Å
α	90°
β	107.058 ± 0.005°
γ	90°
Cell volume	4381.4 ± 1 Å³
Cell temperature	273 K
Ambient diffraction temperature	273 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.0583
Weighted residual factors for all reflections included in the refinement	0.1595
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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.	1516928.cif
119697	2014-07-08	cif/ Adding structures of 1516928 via cif-deposit CGI script.	1516928.cif