Crystallography Open Database

Information card for entry 1516933

Preview

Coordinates	1516933.cif

Structure parameters

Formula	C44 H64 B N3 Ni2 O8
Calculated formula	C44 H64 B N3 Ni2 O8
SMILES	[Ni]1234([O](C)CC[N]4(CC[O]1C)CC1[O]2[Ni]24([O]=C(O3)C)([O]=C(O2)C)[N](C1)(C)CC[N]4(C)C)[OH]CC.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	14.169 ± 0.006 Å
b	18.064 ± 0.007 Å
c	18.342 ± 0.008 Å
α	90°
β	98.824 ± 0.004°
γ	90°
Cell volume	4639 ± 3 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 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	0.0476
Weighted residual factors for all reflections included in the refinement	0.1197
Goodness-of-fit parameter for all reflections included in the refinement	1.099
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.	1516933.cif
119702	2014-07-08	cif/ Adding structures of 1516933 via cif-deposit CGI script.	1516933.cif