Crystallography Open Database

Information card for entry 7217742

Preview

Coordinates	7217742.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Ni5(L)4(py)5](ClO4)2.1H2O
Formula	C61 H67 Cl2 N13 Ni5 O17
Calculated formula	C61 H65 Cl2 N13 Ni5 O17
SMILES	[Ni]123([n]4ccccc4)[O]4[Ni]56([N](C)(C)c7ccccc7C7=[N]5[O]1[Ni]1([N](C)(C)c5ccccc5C5=[N]1[O]2[Ni]1([N](C)(C)c2ccccc2C2=[N]1[O]3[Ni]1([N](C)(C)c3ccccc3C(=[N]41)O6)([n]1ccccc1)O2)([n]1ccccc1)([n]1ccccc1)O5)O7)[n]1ccccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O
Title of publication	High Nuclearity Ni(II) Cages from Hydroxamate Ligands
Authors of publication	jones, leigh Fon; McDonald, Cecelia; Brechin, Euan Kenneth; Sanz, Sergio; Rajaraman, Gopalan; Singh, Mukesh Kumar; Gaynor, Declan
Journal of publication	RSC Advances
Year of publication	2014
a	14.6573 ± 0.0004 Å
b	15.1811 ± 0.0004 Å
c	29.7812 ± 0.0011 Å
α	90°
β	93.552 ± 0.003°
γ	90°
Cell volume	6614 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0854
Residual factor for significantly intense reflections	0.0482
Weighted residual factors for significantly intense reflections	0.0993
Weighted residual factors for all reflections included in the refinement	0.1139
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180508 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/77.	7217742.cif
121940	2014-08-14	cif/ Adding structures of 7217741, 7217742, 7217743, 7217744 via cif-deposit CGI script.	7217742.cif