Crystallography Open Database

Information card for entry 1516932

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Coordinates	1516932.cif

Structure parameters

Formula	C64 H83 B2 Cl N4 Ni2 O9
Calculated formula	C64 H83 B2 Cl N4 Ni2 O9
SMILES	[Ni]123([O]4[Ni]56(Cl)([O](CC[N]5(CC4C[N]3(CC[O]1C)CC[O]2C)CC[O]6C)C)[O]=C(N)N)([OH2])[OH2].c1([B-](c2ccccc2)(c2ccccc2)c2ccccc2)ccccc1.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	11.765 ± 0.003 Å
b	14.412 ± 0.0014 Å
c	18.546 ± 0.0018 Å
α	95.475 ± 0.008°
β	91.001 ± 0.012°
γ	93.904 ± 0.012°
Cell volume	3122.1 ± 0.9 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0594
Residual factor for significantly intense reflections	0.0387
Weighted residual factors for significantly intense reflections	0.0922
Weighted residual factors for all reflections included in the refinement	0.1049
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.	1516932.cif
119701	2014-07-08	cif/ Adding structures of 1516932 via cif-deposit CGI script.	1516932.cif