Crystallography Open Database

Information card for entry 7217741

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Coordinates	7217741.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Ni5-MeOH
Chemical name	Ni5(1)-MeOH
Formula	C42 H64 Cl2 N8 Ni5 O22
Calculated formula	C42 H64 Cl2 N8 Ni5 O22
SMILES	C12c3c([N](C)([Ni]45[N]=1[O]1[Ni]67([O]4[N]4=C(O5)c5ccccc5[N](C)(C)[Ni]54([O]6[N]4=C(c6ccccc6[N](C)(C)[Ni]64[O]7[N]4=C(O6)c6ccccc6[N](C)(C)[Ni]14(O2)[OH]C)O5)[OH]C)([OH]C)[OH]C)C)cccc3.[O-]Cl(=O)(=O)=O.CO.[O-]Cl(=O)(=O)=O.CO
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	11.191 ± 0.002 Å
b	12.389 ± 0.003 Å
c	12.401 ± 0.003 Å
α	70.12 ± 0.03°
β	63.48 ± 0.03°
γ	64.17 ± 0.03°
Cell volume	1361.9 ± 0.7 Å³
Cell temperature	150.1 ± 0.2 K
Ambient diffraction temperature	150.1 ± 0.1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0349
Residual factor for significantly intense reflections	0.0308
Weighted residual factors for significantly intense reflections	0.0736
Weighted residual factors for all reflections included in the refinement	0.0758
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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.	7217741.cif
121940	2014-08-14	cif/ Adding structures of 7217741, 7217742, 7217743, 7217744 via cif-deposit CGI script.	7217741.cif