Crystallography Open Database

Information card for entry 4329506

Preview

Coordinates	4329506.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H72 Cl2 Cu6 N6 O25 P2
Calculated formula	C33 H61 Cl2 Cu6 N6 O25 P2
SMILES	[Cu]123[O]4[Cu]56[O]7[Cu]8([O]9[Cu]%10([O]1C(C[N]3(C)C)C[N]%10(C)C)[O]=P(O8)(O[Cu]19[O]3[Cu]4([O]=P(O2)(O5)c2ccccc2)[N](CC3C[N]1(C)C)(C)C)c1ccccc1)[N](CC7C[N]6(C)C)(C)C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O.O.O.O.O.O
Title of publication	Hexanuclear Copper(II) Cages Built on a Central {μ3-O...H...μ3-O} Moiety, 1,3-Bis(dimethylamino)-2-propanolato and Capping R-phosphonates: Crystal Structures, Magnetic Behavior, and DFT Studies
Authors of publication	Saskia Speed; Ramon Vicente; Daniel Aravena; Eliseo Ruiz; Olivier Roubeau; Simon J. Teat; M. Salah El Fallah
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	6842 - 6850
a	15.422 ± 0.003 Å
b	20.25 ± 0.004 Å
c	35.116 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	10967 ± 4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0821
Residual factor for significantly intense reflections	0.0803
Weighted residual factors for significantly intense reflections	0.199
Weighted residual factors for all reflections included in the refinement	0.2004
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	0.7514 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179398 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/95.	4329506.cif
78563	2013-04-02	cif/ Adding structures of 4329506 via cif-deposit CGI script.	4329506.cif